*HEADER   GENE-REGULATING PROTEIN                 25-MAR-93   1LCD    
*COMPND   LAC REPRESSOR ("HEADPIECE") COMPLEX WITH AN 11 BASE-PAIR    
*COMPND  2 HALF-OPERATOR CORRESPONDING TO THE LEFT HALF OF THE WILD   
*COMPND  3 TYPE LAC OPERATOR (NMR, 3 STRUCTURES)                      
*SOURCE   LAC REPRESSOR: (ESCHERICHIA COLI, STRAIN BMH 74-12);        
*SOURCE  2 DNA: SYNTHETIC                                             
*AUTHOR   V.P.CHUPRINA,J.A.C.RULLMANN,R.M.J.N.LAMERICHS,              
*AUTHOR  2 J.H.VAN BOOM,R.BOELENS,R.KAPTEIN                           
*REVDAT  1   31-JAN-94 1LCD    0                                      

HEADER    lac repressor headpiece - 11 bp operator
REMARK     NMR constraint file derived from 2D NOE measurements
COMPND     Complex of the 51 amino acid N-terminal fragment  
COMPND   2 ("headpiece") of E. coli lac repressor with an 11 base pair 
COMPND   3 half-operator corresponding to the left half of the wild
COMPND   4 type lac operator. 
COMPND   5
AUTHOR     V.P. Chuprina, J.A.C. Rullmann, R.M.J.N. Lamerichs, 
AUTHOR   2 J.H. van Boom, R. Boelens & R. Kaptein.
AUTHOR   3 Bijvoet Center for Biomolecular Research,
AUTHOR   4 Utrecht University, Padualaan 8, NL-3584 CH Utrecht.
JRNL        AUTH   V.P. Chuprina, J.A.C. Rullmann, R.M.J.N. Lamerichs,
JRNL        AUTH 2 J.H. van Boom, R. Boelens & R. Kaptein.
JRNL        TITL   Structure of the Complex of lac Repressor Headpiece
JRNL        TITL 2 and an 11 Base Pair Half-Operator Determined by
JRNL        TITL 3 NMR Spectroscopy and Restrained Molecular Dynamics.
JRNL        REF    submitted
REMARK   1 REFERENCE 1
REMARK   1  AUTH   R.M.J.N. Lamerichs, R. Boelens, G.A. van der Marel,
REMARK   1  AUTH 2 J.H. van Boom & R. Kaptein.
REMARK   1  TITL   Assignment of the ==1==H-NMR spectrum of a lac
REMARK   1  TITL 2 repressor headpiece-operator complex in H=2=O and
REMARK   1  TITL 3 identification of NOEs. Consequences for protein-
REMARK   1  TITL 4 DNA interaction.
REMARK   1  REF    Eur. J. Biochem.              V. 194   629 1990
REMARK   1 REFERENCE 2
REMARK   1  AUTH   R. Kaptein, R.M.J.N. Lamerichs, R. Boelens &
REMARK   1  AUTH 2 J.A.C. Rullmann.
REMARK   1  TITL   Two-dimensional NMR study of a protein-DNA complex.
REMARK   1  TITL 2 lac repressor headpiece - operator interaction.
REMARK   1  REF    Biochemical Pharmacology      V.  40    89 1990
REMARK   1 REFERENCE 3
REMARK   1  AUTH   R.M.J.N. Lamerichs, R. Boelens, G.A. van der Marel,
REMARK   1  AUTH 2 J.H. van Boom, R. Kaptein, F. Buck, B. Fera &
REMARK   1  AUTH 3 H. Rueterjans.
REMARK   1  TITL   ==1==H NMR study of a complex between the lac
REMARK   1  TITL 2 repressor headpiece and a 22 base pair symmetric
REMARK   1  TITL 3 lac operator.
REMARK   1  REF    Biochemistry                  V.  28  2985 1989
REMARK   1 REFERENCE 4
REMARK   1  AUTH   J.A.C. Rullmann, R. Boelens & R. Kaptein.
REMARK   1  TITL   NMR based docking studies of lac repressor
REMARK   1  TITL 2 headpiece on a lac operator fragment.
REMARK   1  REF    UCLA Symp. on Molec. and      V.  95    11 1989
REMARK   1  REF  2 Cell. Biology, New Series,
REMARK   1  REF  3 "DNA-Protein Interactions
REMARK   1  REF  4 in Transcription",
REMARK   1  REF  5 (J. Gralla, ed.). 
REMARK   1  PUBL   Alan R. Liss, Inc., New York
REMARK   1 REFERENCE 5
REMARK   1  AUTH   R. Boelens, R.M.J.N. Lamerichs, J.A.C. Rullmann,
REMARK   1  AUTH 2 J.H. van Boom & R. Kaptein.
REMARK   1  TITL   The interaction of lac repressor headpiece
REMARK   1  TITL 2 with its operator: an NMR view.
REMARK   1  REF    Protein Seq. Data Anal.       V.   1   487 1988
REMARK   1 REFERENCE 6
REMARK   1  AUTH   J. de Vlieg, R.M. Scheek, W.F. van Gunsteren,
REMARK   1  AUTH 2 H.J.C. Berendsen, R. Kaptein & J. Thomason.
REMARK   1  TITL   Combined procedure of Distance Geometry and
REMARK   1  TITL 2 Restrained Molecular Dynamics techniques for
REMARK   1  TITL 3 protein structure determination from nuclear
REMARK   1  TITL 4 magnetic resonance data: Application to the
REMARK   1  TITL 5 DNA binding domain of lac repressor from
REMARK   1  TITL 6 Escherichia coli.
REMARK   1  REF    Proteins                      V.   3   209 1988
REMARK   1 REFERENCE 7
REMARK   1  AUTH   R. Boelens, R.M. Scheek, R.M.J.N. Lamerichs,
REMARK   1  AUTH 2 J. de Vlieg, J.H. van Boom & R. Kaptein.
REMARK   1  TITL   A two-dimensional NMR study of the complex of
REMARK   1  TITL 2 lac repressor headpiece with a 14 base pair
REMARK   1  TITL 3 lac operator fragment.
REMARK   1  REF    DNA-Ligand Interactions                191 1987
REMARK   1  REF  2 (W. Guschlbauer &
REMARK   1  REF  3 W. Saenger, eds.)
REMARK   1  PUBL   Plenum Press, New York.
REMARK   1 REFERENCE 8
REMARK   1  AUTH   R. Boelens, R.M. Scheek, J.H. van Boom &
REMARK   1  AUTH 2 R. Kaptein.
REMARK   1  TITL   Complex of lac repressor headpiece with a
REMARK   1  TITL 2 14 base pair lac operator fragment studied
REMARK   1  TITL 3 by two-dimensional nuclear magnetic
REMARK   1  TITL 4 resonance.
REMARK   1  REF    J. Mol. Biol.                 V. 193   213 1987
REMARK   1 REFERENCE 9
REMARK   1  AUTH   J. de Vlieg, R. Boelens, R.M. Scheek, R. Kaptein &
REMARK   1  AUTH 2 W.F. van Gunsteren.
REMARK   1  TITL   Restrained Molecular Dynamics procedure for protein
REMARK   1  TITL 2 tertiary structure determination from NMR data:
REMARK   1  TITL 3 A lac repressor headpiece structure based on 
REMARK   1  TITL 4 information on J-coupling and from presence and
REMARK   1  TITL 5 absence of NOEs.
REMARK   1  REF    Israel J. Chem.               V.  27   181 1986
REMARK   2
REMARK   2 From 2D NOE measurements of the complex in
REMARK   2 aqueous solution a total of 508 distances was derived,
REMARK   2 of which 260 are within the headpiece, 212 within the
REMARK   2 operator and 36 between headpiece and the operator.
REMARK   2 Most of these distances were measured by analysing the
REMARK   2 initial rate of the NOE buildup as a function of the mixing
REMARK   2 time. A number of known and fixed distances were used to
REMARK   2 define a calibration scale. Computed interproton distances
REMARK   2 were converted to upper and lower distance bounds by adding
REMARK   2 or subtracting 10 percent of the distances. Pseudo-atom
REMARK   2 corrections, if needed, were applied afterwards. For most
REMARK   2 protein-DNA contacts the buildup rates were considered to 
REMARK   2 be less reliable, and upper bound estimates of 4 or 6 
REMARK   2 Angstrom were used.
REMARK   2 In total 508 upper bound and 472 lower bound constraints
REMARK   2 were obtained.
REMARK   2
CONSTRAINT     2 LYSH  HCA1      3 PRO   HCD1     2.98    2.41
CONSTRAINT     2 LYSH  HCA1      3 PRO   HCD2     2.98    2.41
CONSTRAINT     2 LYSH  Q2B       2 LYSH  Q2E      7.08    2.16
CONSTRAINT     3 PRO   HCA1      3 PRO   Q2B      4.15    1.30
CONSTRAINT     3 PRO   HCA1      3 PRO   Q2G      5.45    2.40
CONSTRAINT     3 PRO   HCA1      3 PRO   Q2D      5.48    1.99
CONSTRAINT     3 PRO   HCA1      4 VAL   Q2G      7.35    1.56
CONSTRAINT     3 PRO   Q2B       3 PRO   Q2D      5.49    0.85
CONSTRAINT     3 PRO   Q2G       3 PRO   Q2D      5.53    0.48
CONSTRAINT     4 VAL   HCA1      4 VAL   HCB1     3.76    3.08
CONSTRAINT     4 VAL   HCA1      4 VAL   Q3G1     3.97    2.60
CONSTRAINT     4 VAL   HCA1      4 VAL   Q3G2     3.97    2.60
CONSTRAINT     4 VAL   HCA1      5 THR   HCA1     4.41    3.61
CONSTRAINT     4 VAL   HCA1     47 TYR   CG       8.03    2.94
CONSTRAINT     4 VAL   HCB1      4 VAL   Q3G1     3.84    2.52
CONSTRAINT     4 VAL   HCB1      4 VAL   Q3G2     3.84    2.52
CONSTRAINT     4 VAL   HCB1     47 TYR   CG       5.88    1.06
CONSTRAINT     4 VAL   HCB1     47 TYR   CZ       6.70    1.84
CONSTRAINT     4 VAL   Q2G       8 ASP   HCA1     7.76    1.56
CONSTRAINT     4 VAL   Q3G1      8 ASP   HCB1     5.58    3.22
CONSTRAINT     4 VAL   Q3G1      8 ASP   HCB2     5.58    3.22
CONSTRAINT     4 VAL   Q3G2      8 ASP   HCB1     5.58    3.22
CONSTRAINT     4 VAL   Q3G2      8 ASP   HCB2     5.58    3.22
CONSTRAINT     4 VAL   Q2G       9 VAL   Q2G     11.26    0.00
CONSTRAINT     4 VAL   Q3G1     45 LEU   Q2D      7.97    0.88
CONSTRAINT     4 VAL   Q3G2     45 LEU   Q2D      7.97    0.88
CONSTRAINT     4 VAL   Q3G1     47 TYR   HCA1     5.37    3.45
CONSTRAINT     4 VAL   Q3G2     47 TYR   HCA1     5.37    3.45
CONSTRAINT     4 VAL   Q3G1     47 TYR   CG       7.28    1.38
CONSTRAINT     4 VAL   Q3G2     47 TYR   CG       7.28    1.38
CONSTRAINT     4 VAL   Q3G1     47 TYR   CZ       8.86    2.83
CONSTRAINT     4 VAL   Q3G2     47 TYR   CZ       8.86    2.83
CONSTRAINT     5 THR   HCA1      5 THR   HCB1     3.50    2.24
CONSTRAINT     5 THR   HCA1      5 THR   Q3G2     3.65    2.38
CONSTRAINT     5 THR   HCA1      7 TYR   CG       7.84    2.40
CONSTRAINT     5 THR   HCA1     47 TYR   CG       6.35    1.41
CONSTRAINT     5 THR   HCA1     47 TYR   CZ       5.40    0.77
CONSTRAINT     5 THR   HCB1      5 THR   Q3G2     3.51    2.31
CONSTRAINT     5 THR   HCB1      7 TYR   CG       6.64    1.47
CONSTRAINT     5 THR   HCB1      7 TYR   CZ       7.55    2.52
CONSTRAINT     5 THR   HCB1     47 TYR   CZ       7.11    1.84
CONSTRAINT     5 THR   Q3G2      7 TYR   CG       7.92    2.15
CONSTRAINT     5 THR   Q3G2      7 TYR   CZ       8.71    2.91
CONSTRAINT     5 THR   Q3G2     47 TYR   CZ       7.90    2.28
CONSTRAINT     6 LEU   HCA1      6 LEU   Q2B      4.76    2.08
CONSTRAINT     6 LEU   HCA1      6 LEU   Q2D      6.14    0.64
CONSTRAINT     6 LEU   HCA1      9 VAL   Q2G      6.58    0.99
CONSTRAINT     6 LEU   Q2B       6 LEU   Q2D      7.87    0.25
CONSTRAINT     6 LEU   Q2B      17 TYR   QAR      8.26    0.00
CONSTRAINT     6 LEU   Q2D       9 VAL   Q2G      9.11    0.00
CONSTRAINT     6 LEU   Q2D      17 TYR   QAR     11.27    0.00
CONSTRAINT     6 LEU   Q2D      20 VAL   HCA1     7.04    1.40
CONSTRAINT     6 LEU   Q2D      21 SER   HCA1     7.96    2.15
CONSTRAINT     6 LEU   Q2D      24 VAL   Q3G1     7.94    1.49
CONSTRAINT     6 LEU   Q2D      24 VAL   Q3G2     7.94    1.49
CONSTRAINT     6 LEU   Q2D      42 MET   Q3E      8.92    2.32
CONSTRAINT     6 LEU   Q2D      47 TYR   CG      10.40    0.50
CONSTRAINT     6 LEU   Q2D      47 TYR   CZ       9.30   -0.40
CONSTRAINT     7 TYR   HCA1     10 ALA   Q3B      3.89    2.35
CONSTRAINT     7 TYR   HCA1     17 TYR   QAR      7.59    1.21
CONSTRAINT     7 TYR   HCB1      7 TYR   CG       5.52    0.69
CONSTRAINT     7 TYR   HCB2      7 TYR   CG       5.52    0.69
CONSTRAINT     7 TYR   HCB1      7 TYR   CZ       6.47    1.22
CONSTRAINT     7 TYR   HCB2      7 TYR   CZ       6.47    1.22
CONSTRAINT     7 TYR   CG       10 ALA   Q3B      7.55    1.85
CONSTRAINT     7 TYR   CG       17 TYR   HCA1     7.51    2.29
CONSTRAINT     7 TYR   CG       17 TYR   QAR      9.47    0.00
CONSTRAINT     7 TYR   CG       20 VAL   Q2G     10.98    0.98
CONSTRAINT     7 TYR   CZ       10 ALA   Q3B      9.23    3.23
CONSTRAINT     7 TYR   CZ       17 TYR   HCA1     7.07    1.84
CONSTRAINT     7 TYR   CZ       17 TYR   QAR      9.47    0.00
CONSTRAINT     7 TYR   CZ       20 VAL   Q2G     11.58    1.32
CONSTRAINT     8 ASP   HCA1      8 ASP   HCB1     3.05    2.49
CONSTRAINT     8 ASP   HCA1      8 ASP   HCB2     3.05    2.49
CONSTRAINT     8 ASP   HCA1     11 GLU   Q2B      4.60    1.95
CONSTRAINT     8 ASP   HCA1     45 LEU   Q2D      7.68    1.92
CONSTRAINT     8 ASP   HCB1     45 LEU   Q2D      7.12    1.23
CONSTRAINT     8 ASP   HCB2     45 LEU   Q2D      7.12    1.23
CONSTRAINT     9 VAL   HCA1      9 VAL   Q3G1     4.13    2.76
CONSTRAINT     9 VAL   HCA1      9 VAL   Q3G2     4.13    2.76
CONSTRAINT     9 VAL   HCA1     12 TYR   CG       6.72    1.68
CONSTRAINT     9 VAL   HCA1     12 TYR   CZ       7.39    2.28
CONSTRAINT     9 VAL   HCA1     41 ALA   Q3B      5.18    3.69
CONSTRAINT     9 VAL   HCA1     45 LEU   Q2D      5.86    0.40
CONSTRAINT     9 VAL   Q2G      41 ALA   Q3B      8.93    1.89
CONSTRAINT     9 VAL   Q2G      42 MET   HCA1     6.94    1.24
CONSTRAINT     9 VAL   Q2G      42 MET   Q2G      8.67    0.22
CONSTRAINT     9 VAL   Q2G      42 MET   Q3E      7.75    0.83
CONSTRAINT     9 VAL   Q2G      45 LEU   HCA1     7.79    2.01
CONSTRAINT     9 VAL   Q2G      47 TYR   Q2B      8.37    0.39
CONSTRAINT     9 VAL   Q2G      47 TYR   CG       9.16    0.00
CONSTRAINT     9 VAL   Q2G      47 TYR   CZ      10.41    0.29
CONSTRAINT    10 ALA   HCA1     10 ALA   Q3B      3.88    2.61
CONSTRAINT    10 ALA   HCA1     13 ALA   Q3B      4.72    3.15
CONSTRAINT    10 ALA   HCA1     20 VAL   Q3G1     3.77    2.23
CONSTRAINT    10 ALA   HCA1     20 VAL   Q3G2     3.77    2.23
CONSTRAINT    10 ALA   Q3B      15 VAL   Q2G      7.57    1.03
CONSTRAINT    10 ALA   Q3B      17 TYR   HCA1     4.20    2.80
CONSTRAINT    10 ALA   Q3B      17 TYR   QAR      8.13    0.96
CONSTRAINT    12 TYR   HCA1     12 TYR   HCB1     3.74    2.78
CONSTRAINT    12 TYR   HCA1     12 TYR   HCB2     3.74    2.78
CONSTRAINT    12 TYR   HCA1     12 TYR   CZ       7.03    1.69
CONSTRAINT    12 TYR   HCB1     12 TYR   CG       5.52    0.86
CONSTRAINT    12 TYR   HCB2     12 TYR   CG       5.52    0.86
CONSTRAINT    12 TYR   HCB1     12 TYR   CZ       6.69    1.71
CONSTRAINT    12 TYR   HCB2     12 TYR   CZ       6.69    1.71
CONSTRAINT    12 TYR   HCB1     45 LEU   Q2D      6.40    0.87
CONSTRAINT    12 TYR   HCB2     45 LEU   Q2D      6.40    0.87
CONSTRAINT    12 TYR   CG       13 ALA   HCA1     6.35    1.56
CONSTRAINT    12 TYR   CG       13 ALA   Q3B      7.44    1.90
CONSTRAINT    12 TYR   CG       40 ALA   Q3B      8.92    2.61
CONSTRAINT    12 TYR   CG       41 ALA   HCA1     6.04    0.99
CONSTRAINT    12 TYR   CG       41 ALA   Q3B      6.38    0.98
CONSTRAINT    12 TYR   CG       44 GLU   Q2G      9.16    2.04
CONSTRAINT    12 TYR   CG       45 LEU   Q2B      8.24    1.17
CONSTRAINT    12 TYR   CG       45 LEU   Q2D      8.54    0.00
CONSTRAINT    12 TYR   CZ       13 ALA   HCA1     6.84    1.96
CONSTRAINT    12 TYR   CZ       40 ALA   Q3B      8.76    2.98
CONSTRAINT    12 TYR   CZ       41 ALA   HCA1     5.97    1.17
CONSTRAINT    12 TYR   CZ       41 ALA   Q3B      7.12    1.51
CONSTRAINT    12 TYR   CZ       44 GLU   HCA1     8.45    3.28
CONSTRAINT    12 TYR   CZ       44 GLU   HCB1     6.74    1.60
CONSTRAINT    12 TYR   CZ       44 GLU   HCB2     6.74    1.60
CONSTRAINT    12 TYR   CZ       44 GLU   Q2G      8.44    1.01
CONSTRAINT    12 TYR   CZ       45 LEU   Q2B      8.95    1.65
CONSTRAINT    12 TYR   CZ       45 LEU   Q2D      9.21    0.00
CONSTRAINT    13 ALA   HCA1     13 ALA   Q3B      3.40    2.20
CONSTRAINT    13 ALA   HCA1     41 ALA   Q3B      4.32    2.99
CONSTRAINT    13 ALA   Q3B      15 VAL   HCA1     5.90    4.28
CONSTRAINT    13 ALA   Q3B      15 VAL   Q3G1     5.70    2.92
CONSTRAINT    13 ALA   Q3B      15 VAL   Q3G2     5.70    2.92
CONSTRAINT    13 ALA   Q3B      37 LYSH  Q2E      6.81    3.21
CONSTRAINT    13 ALA   Q3B      38 VAL   HCA1     4.04    2.69
CONSTRAINT    13 ALA   Q3B      41 ALA   Q3B      5.33    3.20
CONSTRAINT    15 VAL   HCA1     15 VAL   HCB1     2.93    2.35
CONSTRAINT    15 VAL   HCA1     15 VAL   Q3G1     4.36    2.48
CONSTRAINT    15 VAL   HCA1     15 VAL   Q3G2     4.36    2.48
CONSTRAINT    15 VAL   HCA1     19 THR   Q3G2     4.77    3.28
CONSTRAINT    15 VAL   HCB1     15 VAL   Q3G1     3.86    2.45
CONSTRAINT    15 VAL   HCB1     15 VAL   Q3G2     3.86    2.45
CONSTRAINT    15 VAL   HCB1     19 THR   HCB1     3.45    2.81
CONSTRAINT    15 VAL   HCB1     19 THR   Q3G2     4.29    2.87
CONSTRAINT    15 VAL   Q2G      19 THR   HCA1     8.05    2.03
CONSTRAINT    15 VAL   Q3G1     19 THR   HCB1     4.37    2.81
CONSTRAINT    15 VAL   Q3G2     19 THR   HCB1     4.37    2.81
CONSTRAINT    15 VAL   Q2G      37 LYSH  Q2E      8.56    0.70
CONSTRAINT    17 TYR   HCA1     17 TYR   Q2B      4.51    1.85
CONSTRAINT    17 TYR   HCA1     17 TYR   QAR      6.39    0.21
CONSTRAINT    17 TYR   HCA1     20 VAL   Q3G1     5.11    2.98
CONSTRAINT    17 TYR   HCA1     20 VAL   Q3G2     5.11    2.98
CONSTRAINT    17 TYR   Q2B      17 TYR   QAR      7.34    0.00
CONSTRAINT    19 THR   HCA1     19 THR   HCB1     2.98    2.44
CONSTRAINT    19 THR   HCA1     19 THR   Q3G2     4.05    2.68
CONSTRAINT    19 THR   HCA1     22 ARG   Q2D      5.20    2.43
CONSTRAINT    19 THR   HCB1     19 THR   Q3G2     3.81    2.39
CONSTRAINT    20 VAL   HCA1     20 VAL   Q3G1     4.20    2.63
CONSTRAINT    20 VAL   HCA1     20 VAL   Q3G2     4.20    2.63
CONSTRAINT    20 VAL   HCA1     23 VAL   Q3G1     4.45    3.05
CONSTRAINT    20 VAL   HCA1     23 VAL   Q3G2     4.45    3.05
CONSTRAINT    20 VAL   HCA1     38 VAL   Q2G      5.94    0.46
CONSTRAINT    20 VAL   HCB1     20 VAL   Q3G1     3.72    2.35
CONSTRAINT    20 VAL   HCB1     20 VAL   Q3G2     3.72    2.35
CONSTRAINT    20 VAL   Q3G1     23 VAL   HCB1     4.70    3.12
CONSTRAINT    20 VAL   Q3G2     23 VAL   HCB1     4.70    3.12
CONSTRAINT    20 VAL   Q2G      38 VAL   HCA1     6.89    1.27
CONSTRAINT    21 SER   HCA1     24 VAL   HCB1     3.44    2.75
CONSTRAINT    21 SER   HCA1     24 VAL   Q3G1     4.65    3.06
CONSTRAINT    21 SER   HCA1     24 VAL   Q3G2     4.65    3.06
CONSTRAINT    22 ARG   HCA1     25 ASN   Q2B      4.87    2.17
CONSTRAINT    22 ARG   HCA1     27 ALA   Q3B      4.02    2.65
CONSTRAINT    22 ARG   Q2G      22 ARG   Q2D      5.88    1.18
CONSTRAINT    22 ARG   Q2D      27 ALA   Q3B      6.16    2.53
CONSTRAINT    22 ARG   Q2D      30 VAL   Q2G      8.96    1.00
CONSTRAINT    23 VAL   HCA1     23 VAL   HCB1     4.05    2.98
CONSTRAINT    23 VAL   HCA1     23 VAL   Q3G1     3.83    2.42
CONSTRAINT    23 VAL   HCA1     23 VAL   Q3G2     3.83    2.42
CONSTRAINT    23 VAL   HCA1     27 ALA   Q3B      5.80    4.20
CONSTRAINT    23 VAL   HCB1     23 VAL   Q3G1     3.91    2.42
CONSTRAINT    23 VAL   HCB1     23 VAL   Q3G2     3.91    2.42
CONSTRAINT    23 VAL   Q2G      35 ARG   Q2D      9.03    0.89
CONSTRAINT    23 VAL   Q2G      38 VAL   HCA1     8.40    2.51
CONSTRAINT    24 VAL   HCA1     24 VAL   HCB1     3.09    2.46
CONSTRAINT    24 VAL   HCA1     24 VAL   Q3G1     3.55    2.29
CONSTRAINT    24 VAL   HCA1     24 VAL   Q3G2     3.55    2.29
CONSTRAINT    24 VAL   HCB1     24 VAL   Q3G1     3.63    2.34
CONSTRAINT    24 VAL   HCB1     24 VAL   Q3G2     3.63    2.34
CONSTRAINT    24 VAL   Q3G1     47 TYR   CG       8.58    2.67
CONSTRAINT    24 VAL   Q3G2     47 TYR   CG       8.58    2.67
CONSTRAINT    24 VAL   Q3G1     47 TYR   CZ       7.54    1.64
CONSTRAINT    24 VAL   Q3G2     47 TYR   CZ       7.54    1.64
CONSTRAINT    25 ASN   HCA1     25 ASN   HCB1     4.00    3.02
CONSTRAINT    25 ASN   HCA1     25 ASN   HCB2     4.00    3.02
CONSTRAINT    27 ALA   HCA1     27 ALA   Q3B      3.50    2.24
CONSTRAINT    27 ALA   HCA1     30 VAL   Q2G      6.40    0.87
CONSTRAINT    27 ALA   Q3B      30 VAL   Q2G      9.24    1.88
CONSTRAINT    28 SER   HCA1     28 SER   Q2B      3.51    1.02
CONSTRAINT    28 SER   Q2B      29 HISH  HCD21    6.64    3.18
CONSTRAINT    29 HISH  Q2B      29 HISH  HCD21    6.48    2.81
CONSTRAINT    30 VAL   HCA1     30 VAL   HCB1     3.88    3.02
CONSTRAINT    30 VAL   HCA1     30 VAL   Q3G1     4.22    2.69
CONSTRAINT    30 VAL   HCA1     30 VAL   Q3G2     4.22    2.69
CONSTRAINT    30 VAL   HCB1     30 VAL   Q3G1     3.97    2.57
CONSTRAINT    30 VAL   HCB1     30 VAL   Q3G2     3.97    2.57
CONSTRAINT    30 VAL   Q3G1     31 SER   HCA1     5.89    3.80
CONSTRAINT    30 VAL   Q3G2     31 SER   HCA1     5.89    3.80
CONSTRAINT    32 ALA   HCA1     32 ALA   Q3B      3.24    2.10
CONSTRAINT    34 THR   HCA1     34 THR   HCB1     3.05    2.50
CONSTRAINT    34 THR   HCA1     34 THR   Q3G2     3.73    2.46
CONSTRAINT    34 THR   HCA1     37 LYSH  Q2E      5.01    2.28
CONSTRAINT    34 THR   HCB1     34 THR   Q3G2     3.47    2.30
CONSTRAINT    35 ARG   HCA1     35 ARG   Q2B      4.08    1.52
CONSTRAINT    35 ARG   HCA1     35 ARG   Q2G      5.17    2.08
CONSTRAINT    35 ARG   HCA1     38 VAL   HCB1     3.88    3.18
CONSTRAINT    35 ARG   HCA1     38 VAL   Q2G      6.47    0.68
CONSTRAINT    35 ARG   Q2B      35 ARG   Q2D      7.91    1.37
CONSTRAINT    35 ARG   Q2G      35 ARG   Q2D      6.10    1.09
CONSTRAINT    38 VAL   HCA1     38 VAL   HCB1     4.03    3.30
CONSTRAINT    38 VAL   HCA1     38 VAL   Q2G      5.64    0.22
CONSTRAINT    38 VAL   HCA1     41 ALA   Q3B      4.22    2.86
CONSTRAINT    38 VAL   HCB1     38 VAL   Q2G      5.69    0.19
CONSTRAINT    40 ALA   HCA1     40 ALA   Q3B      3.21    2.06
CONSTRAINT    41 ALA   HCA1     41 ALA   Q3B      3.79    2.47
CONSTRAINT    41 ALA   Q3B      45 LEU   Q2D      7.56    1.17
CONSTRAINT    42 MET   HCA1     42 MET   Q2B      4.55    1.90
CONSTRAINT    42 MET   HCA1     42 MET   Q2G      5.11    2.05
CONSTRAINT    42 MET   HCA1     42 MET   Q3E      4.24    2.92
CONSTRAINT    42 MET   HCA1     45 LEU   Q2D      8.21    2.36
CONSTRAINT    42 MET   HCA1     47 TYR   Q2B      5.14    2.38
CONSTRAINT    42 MET   HCA1     47 TYR   CG       6.25    1.32
CONSTRAINT    42 MET   HCA1     47 TYR   CZ       7.25    2.10
CONSTRAINT    42 MET   Q3E      47 TYR   CG       6.92    1.42
CONSTRAINT    42 MET   Q3E      47 TYR   CZ       6.95    1.47
CONSTRAINT    43 ALA   HCA1     43 ALA   Q3B      3.09    1.95
CONSTRAINT    44 GLU   HCA1     44 GLU   Q2B      3.99    1.31
CONSTRAINT    44 GLU   HCA1     44 GLU   Q2G      4.36    1.72
CONSTRAINT    44 GLU   Q2G      45 LEU   Q2D      9.54    1.63
CONSTRAINT    45 LEU   HCA1     45 LEU   Q2D      5.65    0.17
CONSTRAINT    45 LEU   Q2D      47 TYR   CG      10.28    0.27
CONSTRAINT    45 LEU   Q2D      47 TYR   CZ      11.33    1.27
CONSTRAINT    46 ASN   HCA1     46 ASN   HCB1     2.88    2.27
CONSTRAINT    46 ASN   HCA1     46 ASN   HCB2     2.88    2.27
CONSTRAINT    47 TYR   HCA1     47 TYR   Q2B      4.21    1.63
CONSTRAINT    47 TYR   HCA1     47 TYR   CG       5.61    0.95
CONSTRAINT    47 TYR   HCA1     47 TYR   CZ       6.62    1.56
CONSTRAINT    47 TYR   Q2B      47 TYR   CG       6.93    0.00
CONSTRAINT    47 TYR   CG       49 PRO   HCA1     6.93    2.04
CONSTRAINT    47 TYR   CZ       49 PRO   HCA1     5.81    1.08
CONSTRAINT    48 ILE   HCA1     48 ILE   Q3G2     3.88    2.63
CONSTRAINT    48 ILE   HCA1     48 ILE   Q3D      3.93    2.67
CONSTRAINT    48 ILE   HCB1     48 ILE   Q3G2     4.07    2.78
CONSTRAINT    48 ILE   HCB1     48 ILE   Q3D      3.49    2.31
CONSTRAINT    48 ILE   Q2G1     48 ILE   Q3G2     5.28    1.95
CONSTRAINT    48 ILE   Q2G1     48 ILE   Q3D      4.64    1.44
CONSTRAINT    50 ASN   HCA1     50 ASN   HCB1     3.15    2.56
CONSTRAINT    50 ASN   HCA1     50 ASN   HCB2     3.15    2.56
CONSTRAINT    51 ARG   HCA1     51 ARG   Q2B      5.08    1.80
CONSTRAINT    51 ARG   HCA1     51 ARG   Q2G      5.07    2.33
CONSTRAINT    51 ARG   HCA1     51 ARG   Q2D      5.56    2.73
CONSTRAINT    51 ARG   Q2B      51 ARG   Q2D      6.37    1.04
CONSTRAINT    51 ARG   Q2G      51 ARG   Q2D      5.57    0.92
CONSTRAINT    53 DADE  HC81     52 DADE  HC81     5.24    4.28
CONSTRAINT    59 DADE  HC81     58 DGUA  HC81     4.07    3.33
CONSTRAINT    59 DADE  HC81     60 DGUA  HC81     4.18    3.42
CONSTRAINT    64 DGUA  HC81     65 DCYT  HC61     5.02    4.10
CONSTRAINT    64 DGUA  HC81     63 DCYT  HC61     4.53    3.71
CONSTRAINT    68 DADE  HC81     67 DCYT  HC61     4.95    4.05
CONSTRAINT    70 DADE  HC81     69 DCYT  HC61     4.72    3.86
CONSTRAINT    68 DADE  HC81     69 DCYT  HC61     4.07    3.33
CONSTRAINT    71 DADE  HC81     72 DTHY  HC61     4.31    3.53
CONSTRAINT    62 DGUA  HC81     61 DCYT  HC61     4.76    3.90
CONSTRAINT    58 DGUA  HC81     57 DTHY  HC61     4.22    3.46
CONSTRAINT    56 DGUA  HC81     55 DTHY  HC61     4.32    3.54
CONSTRAINT    56 DGUA  HC81     57 DTHY  HC61     4.15    3.39
CONSTRAINT    53 DADE  HC81     53 DADE  HC1*1    3.60    2.94
CONSTRAINT    68 DADE  HC81     68 DADE  HC1*1    3.61    2.95
CONSTRAINT    71 DADE  HC81     71 DADE  HC1*1    3.70    3.02
CONSTRAINT    71 DADE  HC81     70 DADE  HC1*1    3.50    2.86
CONSTRAINT    70 DADE  HC81     70 DADE  HC1*1    3.54    2.90
CONSTRAINT    53 DADE  HC81     52 DADE  HC1*1    3.52    2.88
CONSTRAINT    68 DADE  HC81     67 DCYT  HC1*1    4.08    3.34
CONSTRAINT    68 DADE  HC81     69 DCYT  HC51     3.82    3.12
CONSTRAINT    70 DADE  HC81     69 DCYT  HC1*1    3.43    2.81
CONSTRAINT    64 DGUA  HC81     65 DCYT  HC51     4.18    3.42
CONSTRAINT    59 DADE  HC81     58 DGUA  HC1*1    3.73    3.05
CONSTRAINT    58 DGUA  HC81     58 DGUA  HC1*1    4.08    3.34
CONSTRAINT    64 DGUA  HC81     63 DCYT  HC1*1    4.26    3.48
CONSTRAINT    62 DGUA  HC81     61 DCYT  HC1*1    4.15    3.39
CONSTRAINT    58 DGUA  HC81     57 DTHY  HC1*1    4.24    3.46
CONSTRAINT    52 DADE  HC81     52 DADE  HC1*1    3.41    2.79
CONSTRAINT    64 DGUA  HC81     64 DGUA  HC1*1    3.95    3.23
CONSTRAINT    59 DADE  HC81     59 DADE  HC1*1    3.83    3.13
CONSTRAINT    62 DGUA  HC81     62 DGUA  HC1*1    4.14    3.38
CONSTRAINT    56 DGUA  HC81     56 DGUA  HC1*1    3.26    2.66
CONSTRAINT    60 DGUA  HC81     61 DCYT  HC51     3.86    3.16
CONSTRAINT    65 DCYT  HC61     65 DCYT  HC51     2.67    2.19
CONSTRAINT    67 DCYT  HC61     67 DCYT  HC1*1    3.61    2.95
CONSTRAINT    66 DTHY  HC61     67 DCYT  HC51     3.90    3.19
CONSTRAINT    67 DCYT  HC61     67 DCYT  HC51     2.66    2.18
CONSTRAINT    63 DCYT  HC61     63 DCYT  HC1*1    3.31    2.71
CONSTRAINT    60 DGUA  HC81     60 DGUA  HC1*1    3.75    3.07
CONSTRAINT    63 DCYT  HC61     63 DCYT  HC51     2.67    2.19
CONSTRAINT    60 DGUA  HC81     59 DADE  HC1*1    3.48    2.84
CONSTRAINT    67 DCYT  HC61     66 DTHY  HC1*1    3.60    2.94
CONSTRAINT    66 DTHY  HC61     66 DTHY  HC1*1    3.56    2.92
CONSTRAINT    73 DTHY  HC61     73 DTHY  HC1*1    3.83    3.13
CONSTRAINT    61 DCYT  HC61     61 DCYT  HC1*1    3.78    3.10
CONSTRAINT    61 DCYT  HC61     60 DGUA  HC1*1    3.72    3.04
CONSTRAINT    61 DCYT  HC61     61 DCYT  HC51     2.78    2.28
CONSTRAINT    69 DCYT  HC61     68 DADE  HC1*1    3.72    3.04
CONSTRAINT    72 DTHY  HC61     71 DADE  HC1*1    3.60    2.94
CONSTRAINT    72 DTHY  HC61     72 DTHY  HC1*1    3.80    3.11
CONSTRAINT    57 DTHY  HC61     56 DGUA  HC1*1    3.76    3.08
CONSTRAINT    57 DTHY  HC61     57 DTHY  HC1*1    3.92    3.20
CONSTRAINT    54 DTHY  HC61     54 DTHY  HC1*1    4.83    3.95
CONSTRAINT    54 DTHY  HC61     53 DADE  HC1*1    3.59    2.93
CONSTRAINT    53 DADE  HC81     53 DADE  HC3*1    3.77    3.09
CONSTRAINT    68 DADE  HC81     68 DADE  HC3*1    3.67    3.01
CONSTRAINT    53 DADE  HC81     52 DADE  HC3*1    4.09    3.35
CONSTRAINT    68 DADE  HC81     67 DCYT  HC3*1    4.21    3.45
CONSTRAINT    70 DADE  HC81     70 DADE  HC3*1    3.54    2.90
CONSTRAINT    52 DADE  HC81     52 DADE  HC3*1    4.05    3.31
CONSTRAINT    64 DGUA  HC81     63 DCYT  HC3*1    3.93    3.21
CONSTRAINT    62 DGUA  HC81     62 DGUA  HC3*1    3.72    3.04
CONSTRAINT    58 DGUA  HC81     57 DTHY  HC3*1    4.98    4.08
CONSTRAINT    58 DGUA  HC81     58 DGUA  HC3*1    3.95    3.23
CONSTRAINT    56 DGUA  HC81     56 DGUA  HC3*1    3.74    3.06
CONSTRAINT    56 DGUA  HC81     55 DTHY  HC3*1    4.17    3.41
CONSTRAINT    60 DGUA  HC81     59 DADE  HC3*1    4.40    3.60
CONSTRAINT    60 DGUA  HC81     60 DGUA  HC3*1    3.76    3.08
CONSTRAINT    63 DCYT  HC61     63 DCYT  HC3*1    3.80    3.11
CONSTRAINT    67 DCYT  HC61     67 DCYT  HC3*1    3.26    2.66
CONSTRAINT    67 DCYT  HC61     66 DTHY  HC3*1    3.94    3.22
CONSTRAINT    66 DTHY  HC61     66 DTHY  HC3*1    3.38    2.76
CONSTRAINT    55 DTHY  HC61     55 DTHY  HC3*1    3.53    2.89
CONSTRAINT    73 DTHY  HC61     73 DTHY  HC3*1    3.43    2.81
CONSTRAINT    61 DCYT  HC61     61 DCYT  HC3*1    3.53    2.89
CONSTRAINT    69 DCYT  HC61     69 DCYT  HC3*1    3.99    3.27
CONSTRAINT    61 DCYT  HC61     60 DGUA  HC3*1    4.83    3.95
CONSTRAINT    65 DCYT  HC61     64 DGUA  HC3*1    5.29    4.33
CONSTRAINT    69 DCYT  HC61     68 DADE  HC3*1    4.44    3.64
CONSTRAINT    72 DTHY  HC61     71 DADE  HC3*1    4.07    3.33
CONSTRAINT    72 DTHY  HC61     72 DTHY  HC3*1    3.84    3.14
CONSTRAINT    57 DTHY  HC61     56 DGUA  HC3*1    4.49    3.67
CONSTRAINT    57 DTHY  HC61     57 DTHY  HC3*1    3.52    2.88
CONSTRAINT    54 DTHY  HC61     54 DTHY  HC3*1    3.93    3.21
CONSTRAINT    54 DTHY  HC61     53 DADE  HC3*1    4.52    3.70
CONSTRAINT    68 DADE  HC81     68 DADE  HC2*2    3.50    2.36
CONSTRAINT    68 DADE  HC81     68 DADE  HC2*1    3.50    2.36
CONSTRAINT    70 DADE  HC81     70 DADE  HC2*2    2.79    2.21
CONSTRAINT    71 DADE  HC81     71 DADE  HC2*2    2.02    1.48
CONSTRAINT    70 DADE  HC81     70 DADE  HC2*1    2.79    2.21
CONSTRAINT    71 DADE  HC81     71 DADE  HC2*1    3.17    2.59
CONSTRAINT    70 DADE  HC81     69 DCYT  HC2*2    3.75    3.07
CONSTRAINT    68 DADE  HC81     67 DCYT  HC2*2    3.85    3.15
CONSTRAINT    70 DADE  HC81     69 DCYT  HC2*1    4.39    3.59
CONSTRAINT    68 DADE  HC81     67 DCYT  HC2*1    4.39    3.59
CONSTRAINT    71 DADE  HC81     72 DTHY  Q3C5M    4.25    2.93
CONSTRAINT    53 DADE  HC81     54 DTHY  Q3C5M    4.42    3.07
CONSTRAINT    59 DADE  HC81     59 DADE  HC2*2    2.93    2.39
CONSTRAINT    52 DADE  HC81     52 DADE  HC2*2    3.09    2.53
CONSTRAINT    59 DADE  HC81     58 DGUA  HC2*1    3.62    2.96
CONSTRAINT    59 DADE  HC81     59 DADE  HC2*1    2.82    2.30
CONSTRAINT    52 DADE  HC81     52 DADE  HC2*1    2.86    2.34
CONSTRAINT    64 DGUA  HC81     63 DCYT  HC2*2    3.47    2.84
CONSTRAINT    64 DGUA  HC81     63 DCYT  HC2*1    3.84    3.14
CONSTRAINT    62 DGUA  HC81     61 DCYT  HC2*1    4.31    3.53
CONSTRAINT    58 DGUA  HC81     57 DTHY  HC2*1    3.87    3.17
CONSTRAINT    62 DGUA  HC81     61 DCYT  HC2*2    3.88    3.18
CONSTRAINT    58 DGUA  HC81     57 DTHY  HC2*2    3.61    2.95
CONSTRAINT    62 DGUA  HC81     62 DGUA  HC2*2    3.41    2.79
CONSTRAINT    62 DGUA  HC81     62 DGUA  HC2*1    3.30    2.70
CONSTRAINT    58 DGUA  HC81     58 DGUA  HC2*1    3.06    2.50
CONSTRAINT    58 DGUA  HC81     58 DGUA  HC2*2    3.78    3.10
CONSTRAINT    56 DGUA  HC81     56 DGUA  HC2*2    3.07    2.51
CONSTRAINT    56 DGUA  HC81     56 DGUA  HC2*1    3.70    3.02
CONSTRAINT    56 DGUA  HC81     57 DTHY  Q3C5M    4.78    3.36
CONSTRAINT    60 DGUA  HC81     59 DADE  HC2*2    3.47    2.84
CONSTRAINT    60 DGUA  HC81     60 DGUA  HC2*2    3.21    2.63
CONSTRAINT    60 DGUA  HC81     60 DGUA  HC2*1    2.98    2.44
CONSTRAINT    63 DCYT  HC61     63 DCYT  HC2*2    3.34    2.74
CONSTRAINT    63 DCYT  HC61     63 DCYT  HC2*1    2.94    2.40
CONSTRAINT    67 DCYT  HC61     67 DCYT  HC2*2    3.43    2.81
CONSTRAINT    67 DCYT  HC61     67 DCYT  HC2*1    3.01    2.47
CONSTRAINT    66 DTHY  HC61     66 DTHY  Q3C5M    3.65    2.44
CONSTRAINT    65 DCYT  HC61     66 DTHY  Q3C5M    4.54    3.17
CONSTRAINT    55 DTHY  HC61     55 DTHY  Q3C5M    3.74    2.52
CONSTRAINT    73 DTHY  HC61     73 DTHY  Q3C5M    3.78    2.55
CONSTRAINT    73 DTHY  HC61     72 DTHY  HC2*1    2.85    2.33
CONSTRAINT    66 DTHY  HC61     66 DTHY  HC2*1    2.64    2.16
CONSTRAINT    67 DCYT  HC61     66 DTHY  HC2*2    3.45    2.83
CONSTRAINT    66 DTHY  HC61     66 DTHY  HC2*2    2.76    2.26
CONSTRAINT    65 DCYT  HC61     65 DCYT  HC2*2    3.03    2.47
CONSTRAINT    73 DTHY  HC61     72 DTHY  HC2*2    3.01    2.47
CONSTRAINT    69 DCYT  HC61     68 DADE  HC2*2    4.53    3.25
CONSTRAINT    72 DTHY  HC61     71 DADE  HC2*2    3.16    2.58
CONSTRAINT    69 DCYT  HC61     68 DADE  HC2*1    4.53    3.25
CONSTRAINT    61 DCYT  HC61     60 DGUA  HC2*2    4.22    3.46
CONSTRAINT    72 DTHY  HC61     71 DADE  HC2*1    4.00    3.28
CONSTRAINT    72 DTHY  HC61     72 DTHY  HC2*2    3.53    2.89
CONSTRAINT    61 DCYT  HC61     60 DGUA  HC2*1    4.80    3.92
CONSTRAINT    57 DTHY  HC61     57 DTHY  HC2*2    3.63    2.97
CONSTRAINT    57 DTHY  HC61     57 DTHY  HC2*1    3.05    2.49
CONSTRAINT    72 DTHY  HC61     72 DTHY  HC2*1    3.06    2.50
CONSTRAINT    69 DCYT  HC61     69 DCYT  HC2*1    2.87    2.35
CONSTRAINT    61 DCYT  HC61     61 DCYT  HC2*1    2.76    2.26
CONSTRAINT    72 DTHY  HC61     72 DTHY  Q3C5M    3.88    2.63
CONSTRAINT    57 DTHY  HC61     57 DTHY  Q3C5M    4.10    2.81
CONSTRAINT    54 DTHY  HC61     54 DTHY  Q3C5M    4.51    3.15
CONSTRAINT    54 DTHY  HC61     55 DTHY  Q3C5M    4.80    3.38
CONSTRAINT    72 DTHY  HC61     73 DTHY  Q3C5M    4.38    3.04
CONSTRAINT    53 DADE  HC1*1    53 DADE  HC3*1    3.78    3.10
CONSTRAINT    66 DTHY  HC1*1    67 DCYT  HC1*1    4.40    3.60
CONSTRAINT    65 DCYT  HC1*1    65 DCYT  HC51     4.55    3.73
CONSTRAINT    61 DCYT  HC1*1    61 DCYT  HC51     5.44    4.45
CONSTRAINT    60 DGUA  HC1*1    61 DCYT  HC51     4.06    3.32
CONSTRAINT    59 DADE  HC1*1    59 DADE  HC3*1    3.82    3.12
CONSTRAINT    66 DTHY  HC1*1    66 DTHY  HC3*1    3.83    3.13
CONSTRAINT    62 DGUA  HC1*1    62 DGUA  HC3*1    3.75    3.07
CONSTRAINT    73 DTHY  HC1*1    73 DTHY  HC3*1    3.70    3.02
CONSTRAINT    72 DTHY  HC1*1    72 DTHY  HC3*1    3.40    2.78
CONSTRAINT    52 DADE  HC1*1    52 DADE  HC3*1    3.41    2.79
CONSTRAINT    56 DGUA  HC1*1    56 DGUA  HC3*1    3.64    2.98
CONSTRAINT    60 DGUA  HC1*1    60 DGUA  HC3*1    3.82    3.12
CONSTRAINT    57 DTHY  HC1*1    57 DTHY  HC3*1    4.17    3.41
CONSTRAINT    61 DCYT  HC1*1    61 DCYT  HC3*1    3.53    2.89
CONSTRAINT    58 DGUA  HC1*1    58 DGUA  HC3*1    3.71    3.03
CONSTRAINT    67 DCYT  HC1*1    67 DCYT  HC3*1    3.86    3.16
CONSTRAINT    71 DADE  HC1*1    71 DADE  HC2*2    3.08    2.52
CONSTRAINT    68 DADE  HC1*1    68 DADE  HC2*2    3.08    2.34
CONSTRAINT    68 DADE  HC1*1    68 DADE  HC2*1    3.08    2.34
CONSTRAINT    62 DGUA  HC1*1    62 DGUA  HC2*1    3.13    2.56
CONSTRAINT    71 DADE  HC1*1    71 DADE  HC2*1    3.62    2.96
CONSTRAINT    62 DGUA  HC1*1    62 DGUA  HC2*2    2.73    2.23
CONSTRAINT    66 DTHY  HC1*1    66 DTHY  HC2*1    3.13    2.56
CONSTRAINT    66 DTHY  HC1*1    66 DTHY  HC2*2    2.77    2.27
CONSTRAINT    59 DADE  HC1*1    59 DADE  HC2*1    3.09    2.53
CONSTRAINT    59 DADE  HC1*1    59 DADE  HC2*2    2.84    2.32
CONSTRAINT    70 DADE  HC1*1    70 DADE  HC2*2    2.89    2.06
CONSTRAINT    70 DADE  HC1*1    70 DADE  HC2*1    2.89    2.06
CONSTRAINT    65 DCYT  HC1*1    65 DCYT  HC2*2    2.67    2.19
CONSTRAINT    56 DGUA  HC1*1    56 DGUA  HC2*2    2.90    2.38
CONSTRAINT    72 DTHY  HC1*1    72 DTHY  HC2*2    2.51    2.05
CONSTRAINT    56 DGUA  HC1*1    56 DGUA  HC2*1    3.36    2.74
CONSTRAINT    65 DCYT  HC1*1    65 DCYT  HC2*1    3.11    2.55
CONSTRAINT    72 DTHY  HC1*1    72 DTHY  HC2*1    2.88    2.36
CONSTRAINT    63 DCYT  HC51     63 DCYT  HC2*1    4.24    3.46
CONSTRAINT    61 DCYT  HC1*1    61 DCYT  HC2*1    3.19    2.61
CONSTRAINT    57 DTHY  HC1*1    57 DTHY  HC2*1    3.37    2.75
CONSTRAINT    67 DCYT  HC51     66 DTHY  HC2*1    4.18    3.42
CONSTRAINT    67 DCYT  HC51     67 DCYT  HC2*2    4.21    3.45
CONSTRAINT    61 DCYT  HC1*1    61 DCYT  HC2*2    2.60    2.12
CONSTRAINT    63 DCYT  HC51     63 DCYT  HC2*2    4.97    4.07
CONSTRAINT    57 DTHY  HC1*1    57 DTHY  HC2*2    2.73    2.23
CONSTRAINT    63 DCYT  HC1*1    63 DCYT  HC2*2    2.63    2.15
CONSTRAINT    60 DGUA  HC1*1    60 DGUA  HC2*1    3.13    2.56
CONSTRAINT    67 DCYT  HC51     66 DTHY  HC2*2    3.59    2.93
CONSTRAINT    60 DGUA  HC1*1    60 DGUA  HC2*2    2.92    2.38
CONSTRAINT    58 DGUA  HC1*1    58 DGUA  HC2*2    3.34    2.74
CONSTRAINT    58 DGUA  HC1*1    58 DGUA  HC2*1    3.71    3.03
CONSTRAINT    67 DCYT  HC1*1    67 DCYT  HC2*2    2.90    2.38
CONSTRAINT    67 DCYT  HC1*1    67 DCYT  HC2*1    3.93    3.21
CONSTRAINT    61 DCYT  HC51     61 DCYT  HC2*1    4.05    3.31
CONSTRAINT    65 DCYT  HC51     65 DCYT  HC2*1    5.08    4.16
CONSTRAINT    61 DCYT  HC51     60 DGUA  HC2*1    4.25    3.47
CONSTRAINT    61 DCYT  HC51     60 DGUA  HC2*2    3.99    3.27
CONSTRAINT    73 DTHY  HC1*1    73 DTHY  Q3C5M    7.43    5.53
CONSTRAINT    71 DADE  HC1*1    72 DTHY  Q3C5M    5.09    3.62
CONSTRAINT    53 DADE  HC1*1    54 DTHY  Q3C5M    5.78    4.19
CONSTRAINT    56 DGUA  HC1*1    57 DTHY  Q3C5M    4.91    3.47
CONSTRAINT    66 DTHY  HC1*1    66 DTHY  Q3C5M    6.41    4.70
CONSTRAINT    67 DCYT  HC51     66 DTHY  Q3C5M    5.46    3.92
CONSTRAINT    65 DCYT  HC51     66 DTHY  Q3C5M    5.12    3.65
CONSTRAINT     5 THR   HCB1     64 DGUA  HC3*1    4.63    3.79
CONSTRAINT     6 LEU   Q2D      65 DCYT  HC51     8.20    0.00
CONSTRAINT     7 TYR   CG       64 DGUA  HC81     8.10    0.00
CONSTRAINT     7 TYR   CZ       64 DGUA  HC81     6.51    1.51
CONSTRAINT     7 TYR   CZ       64 DGUA  HC1*1    8.10    0.00
CONSTRAINT     7 TYR   CZ       64 DGUA  HC3*1    7.44    2.27
CONSTRAINT     7 TYR   CZ       65 DCYT  HC51     6.10    0.00
CONSTRAINT     7 TYR   CZ       65 DCYT  HC61     8.08    2.80
CONSTRAINT    17 TYR   QAR      65 DCYT  HC51     8.31    1.89
CONSTRAINT    17 TYR   QAR      65 DCYT  HC61     8.70    0.00
CONSTRAINT    17 TYR   QAR      66 DTHY  HC61     7.87    1.53
CONSTRAINT    21 SER   HCA1     66 DTHY  HC61     6.00    0.00
CONSTRAINT    29 HISH  HCE11    53 DADE  HC81     6.00    0.00
CONSTRAINT    29 HISH  HCE11    54 DTHY  Q3C5M    6.30    0.00
CONSTRAINT     5 THR   Q3G2     64 DGUA  HC81     6.30    0.00
CONSTRAINT     5 THR   Q3G2     64 DGUA  HC3*1    4.01    2.73
CONSTRAINT     6 LEU   Q2D      65 DCYT  HC61     6.64    1.44
CONSTRAINT     6 LEU   Q2D      65 DCYT  HC3*1    8.20    0.00
CONSTRAINT     6 LEU   Q2D      66 DTHY  HC61     8.20    0.00
CONSTRAINT     7 TYR   CZ       65 DCYT  N4       9.00    0.00
CONSTRAINT    17 TYR   QAR      66 DTHY  Q3C5M    7.00    0.00
CONSTRAINT    17 TYR   QAR      65 DCYT  N4       9.70    0.00
CONSTRAINT    18 GLN   NE2      67 DCYT  HC51     4.90    0.00
CONSTRAINT    21 SER   HCA1     66 DTHY  Q3C5M    6.30    0.00
CONSTRAINT    21 SER   Q2B      66 DTHY  Q3C5M    7.20    0.00
CONSTRAINT    21 SER   HCB1     66 DTHY  HC61     6.00    0.00
CONSTRAINT    21 SER   HCB2     66 DTHY  HC61     6.00    0.00
CONSTRAINT    29 HISH  HCE11    53 DADE  HC3*1    4.82    3.95
CONSTRAINT    29 HISH  HCE11    53 DADE  HC4*1    6.00    0.00
CONSTRAINT    29 HISH  HCE11    53 DADE  Q2C5*    6.60    3.76
CONSTRAINT    29 HISH  HCD21    54 DTHY  Q3C5M    6.24    4.56
CONSTRAINT    29 HISH  HCD21    55 DTHY  Q3C5M    5.10    0.00
CONSTRAINT    29 HISH  HCE11    55 DTHY  Q3C5M    6.70    4.94
CONSTRAINT    29 HISH  Q2B      55 DTHY  HC61     6.90    0.00
CONSTRAINT    29 HISH  HCB1     54 DTHY  HC61     6.00    0.00
CONSTRAINT    29 HISH  HCB2     54 DTHY  HC61     6.00    0.00

  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had  253 H/Q atoms
  Start of MODEL    1
    1   1H    MET   1           H1       MET   1  27.340  26.800   6.430
    2   2H    MET   1           H2       MET   1  27.690  27.730   5.140
    3   3H    MET   1           H3       MET   1  28.910  27.170   6.080
    4    H    LYS   2           H        LYS   2  28.960  30.170   8.570
    5   1HZ   LYS   2           HZ3      LYS   2  30.240  32.000  15.540
    6   2HZ   LYS   2           HZ1      LYS   2  30.940  30.620  15.150
    7   3HZ   LYS   2           HZ2      LYS   2  31.820  31.770  15.890
    8    H    VAL   4           H        VAL   4  26.040  28.300  13.290
    9    H    THR   5           H        THR   5  26.800  27.540  17.440
   10    HG1  THR   5           HG1      THR   5  27.650  26.900  18.950
   11    H    LEU   6           H        LEU   6  23.120  25.810  19.790
   12    OH   TYR   7           OH       TYR   7  27.760  21.300  24.760
   13    H    TYR   7           H        TYR   7  25.380  26.360  21.810
   14    HH   TYR   7           HH       TYR   7  26.910  20.920  25.220
   15    H    ASP   8           H        ASP   8  26.650  28.600  20.840
   16    H    VAL   9           H        VAL   9  24.860  30.690  20.500
   17    H    ALA  10           H        ALA  10  24.410  30.940  23.000
   18    H    GLU  11           H        GLU  11  26.770  31.430  24.620
   19    OH   TYR  12           OH       TYR  12  26.750  40.740  18.710
   20    H    TYR  12           H        TYR  12  27.240  34.220  23.170
   21    HH   TYR  12           HH       TYR  12  27.690  40.830  18.270
   22    H    ALA  13           H        ALA  13  24.990  35.430  24.080
   23    H    GLY  14           H        GLY  14  25.280  35.650  26.790
   24    H    VAL  15           H        VAL  15  24.640  34.100  28.070
   25    H    SER  16           H        SER  16  22.890  30.940  30.580
   26    HG   SER  16           HG       SER  16  21.820  29.050  31.450
   27    OH   TYR  17           OH       TYR  17  23.140  20.660  27.200
   28    H    TYR  17           H        TYR  17  24.770  27.470  28.110
   29    HH   TYR  17           HH       TYR  17  23.290  20.370  28.170
   30    H    GLN  18           H        GLN  18  22.550  25.950  28.940
   31   1HE2  GLN  18          HE21      GLN  18  21.100  21.150  29.510
   32   2HE2  GLN  18          HE22      GLN  18  21.950  22.290  30.490
   33    H    THR  19           H        THR  19  20.430  27.830  29.490
   34    HG1  THR  19           HG1      THR  19  19.250  29.530  31.930
   35    H    VAL  20           H        VAL  20  20.120  29.440  27.170
   36    H    SER  21           H        SER  21  19.360  26.990  25.730
   37    HG   SER  21           HG       SER  21  17.280  23.470  24.320
   38    NH1  ARG  22           NH2      ARG  22  16.900  24.520  32.400
   39    NH2  ARG  22           NH1      ARG  22  16.430  22.240  32.340
   40    H    ARG  22           H        ARG  22  16.680  26.290  27.420
   41    HE   ARG  22           HE       ARG  22  14.490  22.940  30.980
   42   1HH1  ARG  22          HH22      ARG  22  16.800  25.410  31.940
   43   2HH1  ARG  22          HH21      ARG  22  17.570  24.420  33.130
   44   1HH2  ARG  22          HH12      ARG  22  15.770  21.530  32.100
   45   2HH2  ARG  22          HH11      ARG  22  17.200  21.980  32.930
   46    H    VAL  23           H        VAL  23  15.610  28.870  25.930
   47    H    VAL  24           H        VAL  24  14.620  27.760  23.790
   48    H    ASN  25           H        ASN  25  13.940  25.330  23.800
   49   1HD2  ASN  25          HD21      ASN  25  11.840  22.490  20.010
   50   2HD2  ASN  25          HD22      ASN  25  13.410  22.470  20.780
   51    H    GLN  26           H        GLN  26  10.810  22.890  25.690
   52   1HE2  GLN  26          HE21      GLN  26  12.540  22.920  32.480
   53   2HE2  GLN  26          HE22      GLN  26  11.500  23.540  31.230
   54    H    ALA  27           H        ALA  27  10.130  25.260  26.840
   55    H    SER  28           H        SER  28  12.180  27.940  29.690
   56    HG   SER  28           HG       SER  28   9.550  27.300  33.660
   57    H    HIS  29           H        HIS  29  11.430  29.970  33.170
   58    HD1  HIS  29           HD1      HIS  29  12.850  30.860  36.670
   59    HE2  HIS  29           HE2      HIS  29  10.920  27.250  36.990
   60    H    VAL  30           H        VAL  30  12.930  32.160  31.940
   61    H    SER  31           H        SER  31  15.800  35.060  31.930
   62    HG   SER  31           HG       SER  31  13.780  34.880  34.770
   63    H    ALA  32           H        ALA  32  13.600  38.620  33.340
   64    H    LYS  33           H        LYS  33  16.080  40.470  32.200
   65   1HZ   LYS  33           HZ2      LYS  33  21.100  45.810  32.450
   66   2HZ   LYS  33           HZ3      LYS  33  21.560  46.540  31.060
   67   3HZ   LYS  33           HZ1      LYS  33  20.030  46.630  31.550
   68    H    THR  34           H        THR  34  17.450  38.710  31.270
   69    HG1  THR  34           HG1      THR  34  17.750  35.500  32.170
   70    NH1  ARG  35           NH2      ARG  35  11.110  36.700  30.250
   71    NH2  ARG  35           NH1      ARG  35  10.330  38.570  29.220
   72    H    ARG  35           H        ARG  35  16.170  36.970  29.500
   73    HE   ARG  35           HE       ARG  35  11.110  37.600  27.130
   74   1HH1  ARG  35          HH22      ARG  35  11.760  35.940  30.320
   75   2HH1  ARG  35          HH21      ARG  35  10.680  37.060  31.090
   76   1HH2  ARG  35          HH12      ARG  35  10.050  39.080  28.400
   77   2HH2  ARG  35          HH11      ARG  35  10.020  38.890  30.120
   78    H    GLU  36           H        GLU  36  15.630  39.480  27.810
   79    H    LYS  37           H        LYS  37  18.390  39.650  26.910
   80   1HZ   LYS  37           HZ2      LYS  37  22.830  43.250  26.150
   81   2HZ   LYS  37           HZ3      LYS  37  23.190  44.090  27.520
   82   3HZ   LYS  37           HZ1      LYS  37  24.140  42.850  27.010
   83    H    VAL  38           H        VAL  38  18.390  37.180  25.380
   84    H    GLU  39           H        GLU  39  16.660  37.750  23.430
   85    H    ALA  40           H        ALA  40  18.030  39.750  22.240
   86    H    ALA  41           H        ALA  41  20.720  38.730  21.420
   87    H    MET  42           H        MET  42  19.280  35.990  19.670
   88    H    ALA  43           H        ALA  43  19.260  38.110  17.310
   89    H    GLU  44           H        GLU  44  21.230  39.670  16.910
   90    H    LEU  45           H        LEU  45  23.000  37.000  16.700
   91    H    ASN  46           H        ASN  46  24.320  34.540  13.250
   92   1HD2  ASN  46          HD21      ASN  46  25.370  34.900  10.220
   93   2HD2  ASN  46          HD22      ASN  46  24.250  35.780  11.280
   94    OH   TYR  47           OH       TYR  47  19.550  25.830  18.160
   95    H    TYR  47           H        TYR  47  21.640  32.820  14.930
   96    HH   TYR  47           HH       TYR  47  20.430  25.360  18.360
   97    H    ILE  48           H        ILE  48  22.490  28.450  14.670
   98    H    ASN  50           H        ASN  50  20.430  23.470  16.470
   99   1HD2  ASN  50          HD21      ASN  50  17.880  18.990  16.950
  100   2HD2  ASN  50          HD22      ASN  50  19.610  19.040  17.130
  101    NH1  ARG  51           NH2      ARG  51  27.950  18.830  14.750
  102    NH2  ARG  51           NH1      ARG  51  29.390  20.340  13.830
  103    H    ARG  51           H        ARG  51  22.470  23.450  14.570
  104    HE   ARG  51           HE       ARG  51  27.330  21.010  12.450
  105   1HH1  ARG  51          HH22      ARG  51  27.040  18.440  14.940
  106   2HH1  ARG  51          HH21      ARG  51  28.740  18.400  15.210
  107   1HH2  ARG  51          HH12      ARG  51  29.650  21.100  13.230
  108   2HH2  ARG  51          HH11      ARG  51  30.100  19.980  14.450
  109   1H6     A   1           H61      DAD  52  17.580  27.900  48.940
  110   2H6     A   1           H62      DAD  52  16.240  26.840  48.580
  111    H5T    A   1           H5*      DAD  52   7.710  30.440  48.770
  112   1H6     A   2           H61      DAD  53  16.600  26.370  45.680
  113   2H6     A   2           H62      DAD  53  14.910  26.770  45.540
  114    H3     T   3           H3       DTH  54  17.670  26.650  41.230
  115    H3     T   4           H3       DTH  55  19.030  24.650  38.860
  116    H1     G   5           H1       DGU  56  18.350  21.740  37.040
  117   1H2     G   5           H21      DGU  56  19.430  20.240  38.490
  118   2H2     G   5           H22      DGU  56  21.150  20.370  38.710
  119    H3     T   6           H3       DTH  57  20.050  19.070  35.400
  120    H1     G   7           H1       DGU  58  18.690  17.770  32.010
  121   1H2     G   7           H21      DGU  58  17.410  16.060  32.860
  122   2H2     G   7           H22      DGU  58  18.300  14.810  33.650
  123   1H6     A   8           H61      DAD  59  21.530  17.480  28.620
  124   2H6     A   8           H62      DAD  59  22.640  16.150  28.730
  125    H1     G   9           H1       DGU  60  21.350  15.470  25.810
  126   1H2     G   9           H21      DGU  60  19.140  15.560  24.870
  127   2H2     G   9           H22      DGU  60  17.990  14.360  25.280
  128   1H4     C  10           H41      DCY  61  23.760  11.110  25.220
  129   2H4     C  10           H42      DCY  61  23.560  12.450  24.110
  130    H3*    G  11           H3*      DGU  62  17.020  11.980  15.720
  131    H1     G  11           H1       DGU  62  25.650  14.240  20.390
  132   1H2     G  11           H21      DGU  62  25.300  15.940  18.950
  133   2H2     G  11           H22      DGU  62  23.660  16.430  18.850
  134   1H4     C   1           H41      DCY  63  27.400  13.020  24.590
  135   2H4     C   1           H42      DCY  63  26.800  12.320  23.090
  136    H5T    C   1           H5*      DCY  63  34.030  17.610  19.560
  137    H1     G   2           H1       DGU  64  21.380  14.010  22.830
  138   1H2     G   2           H21      DGU  64  19.490  14.680  21.210
  139   2H2     G   2           H22      DGU  64  19.730  16.340  20.770
  140   1H4     C   3           H41      DCY  65  23.830  17.710  26.330
  141   2H4     C   3           H42      DCY  65  23.180  16.170  25.990
  142    H3     T   4           H3       DTH  66  19.310  17.060  28.120
  143   1H4     C   5           H41      DCY  67  18.640  20.930  29.790
  144   2H4     C   5           H42      DCY  67  19.260  19.610  30.730
  145   1H6     A   6           H61      DAD  68  18.920  20.410  33.450
  146   2H6     A   6           H62      DAD  68  17.780  20.030  32.190
  147   1H4     C   7           H41      DCY  69  14.610  22.770  35.520
  148   2H4     C   7           H42      DCY  69  16.320  22.760  35.740
  149   1H6     A   8           H61      DAD  70  16.160  24.270  38.920
  150   2H6     A   8           H62      DAD  70  14.950  23.630  40.000
  151   1H6     A   9           H61      DAD  71  16.330  25.200  42.940
  152   2H6     A   9           H62      DAD  71  16.040  24.190  44.340
  153    H3     T  10           H3       DTH  72  19.340  27.740  45.270
  154    H3*    T  11           H3*      DTH  73  25.720  33.030  45.940
  155    H3     T  11           H3       DTH  73  18.440  29.840  48.450
  156   1H    HOH  24           HW1      HOH  24  21.560  18.800  18.280
  157   2H    HOH  24           HW2      HOH  24  22.420  19.070  16.930
  158   1H    HOH 319           HW1      HOH 319  14.790  24.370  16.920
  159   2H    HOH 319           HW2      HOH 319  13.570  24.160  17.990
  160   1H    HOH 327           HW1      HOH 327  18.230  17.890  19.180
  161   2H    HOH 327           HW2      HOH 327  19.660  18.260  19.890
  162   1H    HOH 514           HW1      HOH 514  10.970  25.150  40.390
  163   2H    HOH 514           HW2      HOH 514  10.190  26.530  40.770
  164   1H    HOH 827           HW1      HOH 827   9.960  18.970  22.690
  165   2H    HOH 827           HW2      HOH 827  10.360  20.450  22.140
  166   1H    HOH 835           HW1      HOH 835  20.310  27.550  32.820
  167   2H    HOH 835           HW2      HOH 835  20.450  26.110  33.580
  168   1H    HOH 856           HW1      HOH 856  17.560  22.710  28.300
  169   2H    HOH 856           HW2      HOH 856  16.640  22.580  26.960
  170   1H    HOH 861           HW1      HOH 861   8.430  22.400  24.440
  171   2H    HOH 861           HW2      HOH 861   9.960  21.840  24.510
  172   1H    HOH 895           HW1      HOH 895  17.390  21.990  16.940
  173   2H    HOH 895           HW2      HOH 895  16.500  21.010  17.900
  174   1H    HOH 902           HW1      HOH 902  15.840  18.530  18.130
  175   2H    HOH 902           HW2      HOH 902  16.290  19.200  19.550
  176   1H    HOH 913           HW1      HOH 913  16.850  33.260  33.120
  177   2H    HOH 913           HW2      HOH 913  18.430  33.410  32.720
  178   1H    HOH 923           HW1      HOH 923  18.510  25.250  20.070
  179   2H    HOH 923           HW2      HOH 923  17.540  24.430  21.090
  180   1H    HOH1001           HW1      HOH1001  15.860  28.370  31.940
  181   2H    HOH1001           HW2      HOH1001  17.170  27.950  32.820
  182   1H    HOH1005           HW1      HOH1005  11.250  21.740  35.540
  183   2H    HOH1005           HW2      HOH1005  10.950  21.550  33.950
  184   1H    HOH1026           HW1      HOH1026   7.740  30.120  38.550
  185   2H    HOH1026           HW2      HOH1026   8.660  30.160  39.900
  186   1H    HOH1041           HW1      HOH1041  10.090  19.830  32.400
  187   2H    HOH1041           HW2      HOH1041   9.200  19.860  33.760
  188   1H    HOH1046           HW1      HOH1046  13.830  24.400  34.050
  189   2H    HOH1046           HW2      HOH1046  12.840  23.150  34.380
  190   1H    HOH1069           HW1      HOH1069  14.120  25.130  36.690
  191   2H    HOH1069           HW2      HOH1069  12.500  25.170  36.790
  192   1H    HOH1358           HW1      HOH1358  12.010  33.640  33.970
  193   2H    HOH1358           HW2      HOH1358  12.950  33.200  35.230
  194   1H    HOH1417           HW1      HOH1417  11.830  35.700  36.560
  195   2H    HOH1417           HW2      HOH1417  11.000  37.060  36.900
  196   1H    HOH1632           HW1      HOH1632   8.260  32.430  36.340
  197   2H    HOH1632           HW2      HOH1632   9.630  32.830  37.120
  198   1H    HOH1691           HW1      HOH1691  30.080  20.050  16.760
  199   2H    HOH1691           HW2      HOH1691  30.480  18.530  16.320
  200   1H    HOH1766           HW1      HOH1766  32.310  20.230  16.410
  201   2H    HOH1766           HW2      HOH1766  32.960  21.700  16.700
  202   1H    HOH1830           HW1      HOH1830  29.420  23.320  16.270
  203   2H    HOH1830           HW2      HOH1830  28.230  23.840  15.280
  204   1H    HOH1924           HW1      HOH1924  17.310  15.610  15.770
  205   2H    HOH1924           HW2      HOH1924  18.220  14.670  16.760
  206   1H    HOH1939           HW1      HOH1939  25.390  18.010  16.580
  207   2H    HOH1939           HW2      HOH1939  25.370  16.590  15.770
  208   1H    HOH1959           HW1      HOH1959  26.870  16.650  24.690
  209   2H    HOH1959           HW2      HOH1959  26.640  17.060  26.250
  210   1H    HOH1961           HW1      HOH1961  25.250  20.440  25.330
  211   2H    HOH1961           HW2      HOH1961  26.210  19.180  25.720
  212   1H    HOH1983           HW1      HOH1983  24.260  19.560  29.690
  213   2H    HOH1983           HW2      HOH1983  22.850  19.660  30.500
  214   1H    HOH1993           HW1      HOH1993  30.730  24.140  21.360
  215   2H    HOH1993           HW2      HOH1993  30.670  22.600  21.890
  216   1H    HOH2225           HW1      HOH2225  12.660  26.140  33.590
  217   2H    HOH2225           HW2      HOH2225  13.990  26.950  33.090
  218   1H    HOH2471           HW1      HOH2471  23.070  23.190  22.010
  219   2H    HOH2471           HW2      HOH2471  22.310  21.830  22.500
  220   1H    HOH2484           HW1      HOH2484  23.570  24.040  30.350
  221   2H    HOH2484           HW2      HOH2484  24.080  23.030  31.520
  222   1H    HOH2488           HW1      HOH2488  25.500  26.460  33.340
  223   2H    HOH2488           HW2      HOH2488  25.510  25.070  32.490
  224   1H    HOH2498           HW1      HOH2498  21.270  31.180  32.640
  225   2H    HOH2498           HW2      HOH2498  22.860  31.560  32.660
  226   1H    HOH2504           HW1      HOH2504  11.090  33.110  38.900
  227   2H    HOH2504           HW2      HOH2504  10.230  34.420  39.350
  228   1H    HOH2518           HW1      HOH2518   8.800  19.970  27.630
  229   2H    HOH2518           HW2      HOH2518   9.700  21.060  26.820
  230   1H    HOH2528           HW1      HOH2528  30.270  26.220  20.720
  231   2H    HOH2528           HW2      HOH2528  29.180  25.430  19.800
  232   1H    HOH2538           HW1      HOH2538  29.290  21.250  21.880
  233   2H    HOH2538           HW2      HOH2538  29.030  20.930  23.460
  234   1H    HOH2542           HW1      HOH2542  25.450  20.660  22.980
  235   2H    HOH2542           HW2      HOH2542  24.130  21.510  23.410
  236   1H    HOH2561           HW1      HOH2561  24.070  30.860  33.800
  237   2H    HOH2561           HW2      HOH2561  25.120  32.080  34.090
  238   1H    HOH2570           HW1      HOH2570  27.690  20.310  22.290
  239   2H    HOH2570           HW2      HOH2570  26.710  20.540  21.000
  240   1H    HOH2589           HW1      HOH2589  11.210  23.740  35.300
  241   2H    HOH2589           HW2      HOH2589  10.450  25.170  35.090
  242   1H    HOH2639           HW1      HOH2639  19.610  35.290  34.620
  243   2H    HOH2639           HW2      HOH2639  20.310  33.820  34.480
  244   1H    HOH2869           HW1      HOH2869  19.830  16.270  17.740
  245   2H    HOH2869           HW2      HOH2869  21.050  15.420  18.410
  246   1H    HOH3222           HW1      HOH3222  26.570  29.800  32.400
  247   2H    HOH3222           HW2      HOH3222  27.970  30.630  32.260
  248   1H    HOH3246           HW1      HOH3246  15.770  37.560  38.210
  249   2H    HOH3246           HW2      HOH3246  16.690  36.290  38.640
  250   1H    HOH3293           HW1      HOH3293  16.710  34.810  36.390
  251   2H    HOH3293           HW2      HOH3293  18.310  34.550  36.540
  252   1H    HOH3322           HW1      HOH3322  13.730  37.200  37.870
  253   2H    HOH3322           HW2      HOH3322  14.340  37.220  36.350
   
  Start of MODEL           2
 Raw file had  245 H/Q atoms
  Start of MODEL    2
    1   1H    MET   1           H1       MET   1  33.660  25.890   7.390
    2   2H    MET   1           H2       MET   1  32.130  25.600   6.880
    3   3H    MET   1           H3       MET   1  33.070  26.700   6.090
    4    H    LYS   2           H        LYS   2  32.940  28.740   9.830
    5   1HZ   LYS   2           HZ1      LYS   2  32.960  30.190  16.880
    6   2HZ   LYS   2           HZ2      LYS   2  34.320  29.900  17.710
    7   3HZ   LYS   2           HZ3      LYS   2  34.220  31.230  16.770
    8    H    VAL   4           H        VAL   4  27.040  27.890  14.130
    9    H    THR   5           H        THR   5  27.850  27.230  18.150
   10    HG1  THR   5           HG1      THR   5  28.900  26.570  19.860
   11    H    LEU   6           H        LEU   6  24.320  25.520  20.670
   12    OH   TYR   7           OH       TYR   7  26.370  21.720  26.200
   13    H    TYR   7           H        TYR   7  26.350  26.230  22.580
   14    HH   TYR   7           HH       TYR   7  26.040  21.150  25.390
   15    H    ASP   8           H        ASP   8  28.000  28.020  21.480
   16    H    VAL   9           H        VAL   9  26.080  30.350  20.970
   17    H    ALA  10           H        ALA  10  25.310  30.910  23.280
   18    H    GLU  11           H        GLU  11  27.800  31.450  24.800
   19    OH   TYR  12           OH       TYR  12  29.580  40.070  18.190
   20    H    TYR  12           H        TYR  12  28.260  33.910  23.350
   21    HH   TYR  12           HH       TYR  12  30.200  39.590  17.490
   22    H    ALA  13           H        ALA  13  26.050  35.580  24.000
   23    H    GLY  14           H        GLY  14  27.200  35.990  26.660
   24    H    VAL  15           H        VAL  15  26.210  34.210  28.430
   25    H    SER  16           H        SER  16  23.570  31.680  30.780
   26    HG   SER  16           HG       SER  16  23.790  27.330  32.060
   27    OH   TYR  17           OH       TYR  17  22.790  21.070  28.480
   28    H    TYR  17           H        TYR  17  24.850  27.740  28.900
   29    HH   TYR  17           HH       TYR  17  23.270  20.760  29.350
   30    H    GLN  18           H        GLN  18  22.490  27.100  29.820
   31   1HE2  GLN  18          HE21      GLN  18  19.470  22.460  30.210
   32   2HE2  GLN  18          HE22      GLN  18  20.640  23.490  30.920
   33    H    THR  19           H        THR  19  20.510  28.900  30.690
   34    HG1  THR  19           HG1      THR  19  20.030  30.960  32.100
   35    H    VAL  20           H        VAL  20  20.820  29.830  27.550
   36    H    SER  21           H        SER  21  19.890  27.370  25.960
   37    HG   SER  21           HG       SER  21  17.470  24.020  25.020
   38    NH1  ARG  22           NH2      ARG  22  15.680  25.320  32.930
   39    NH2  ARG  22           NH1      ARG  22  14.600  23.340  32.620
   40    H    ARG  22           H        ARG  22  17.100  27.480  27.630
   41    HE   ARG  22           HE       ARG  22  13.780  24.410  30.490
   42   1HH1  ARG  22          HH22      ARG  22  16.030  26.170  32.510
   43   2HH1  ARG  22          HH21      ARG  22  16.090  24.990  33.770
   44   1HH2  ARG  22          HH12      ARG  22  14.110  22.710  32.030
   45   2HH2  ARG  22          HH11      ARG  22  14.900  23.040  33.520
   46    H    VAL  23           H        VAL  23  16.110  29.400  25.340
   47    H    VAL  24           H        VAL  24  16.090  29.250  23.460
   48    H    ASN  25           H        ASN  25  14.490  26.700  23.660
   49   1HD2  ASN  25          HD21      ASN  25  12.900  23.690  19.820
   50   2HD2  ASN  25          HD22      ASN  25  14.140  23.320  21.000
   51    H    GLN  26           H        GLN  26  10.340  25.370  24.750
   52   1HE2  GLN  26          HE21      GLN  26  12.960  20.630  28.340
   53   2HE2  GLN  26          HE22      GLN  26  11.750  21.340  27.320
   54    H    ALA  27           H        ALA  27  10.520  27.540  26.100
   55    H    SER  28           H        SER  28  12.380  29.290  29.700
   56    HG   SER  28           HG       SER  28  11.660  27.260  32.130
   57    H    HIS  29           H        HIS  29  11.180  32.070  32.790
   58    HD1  HIS  29           HD1      HIS  29  13.230  32.280  36.940
   59    HE2  HIS  29           HE2      HIS  29  11.070  28.840  36.860
   60    H    VAL  30           H        VAL  30  12.770  34.760  32.610
   61    H    SER  31           H        SER  31  15.580  37.430  31.680
   62    HG   SER  31           HG       SER  31  13.940  38.220  34.760
   63    H    ALA  32           H        ALA  32  13.730  41.400  32.100
   64    H    LYS  33           H        LYS  33  16.840  42.210  31.860
   65   1HZ   LYS  33           HZ3      LYS  33  20.790  46.540  29.340
   66   2HZ   LYS  33           HZ1      LYS  33  21.480  47.180  30.660
   67   3HZ   LYS  33           HZ2      LYS  33  22.380  46.980  29.310
   68    H    THR  34           H        THR  34  18.740  40.150  31.150
   69    HG1  THR  34           HG1      THR  34  17.870  37.600  31.970
   70    NH1  ARG  35           NH2      ARG  35  10.920  39.380  28.490
   71    NH2  ARG  35           NH1      ARG  35  11.300  41.620  28.420
   72    H    ARG  35           H        ARG  35  16.900  39.530  28.870
   73    HE   ARG  35           HE       ARG  35  12.550  41.180  26.350
   74   1HH1  ARG  35          HH22      ARG  35  10.830  38.480  28.040
   75   2HH1  ARG  35          HH21      ARG  35  10.460  39.550  29.350
   76   1HH2  ARG  35          HH12      ARG  35  11.670  42.440  27.970
   77   2HH2  ARG  35          HH11      ARG  35  10.700  41.730  29.210
   78    H    GLU  36           H        GLU  36  17.210  41.630  26.790
   79    H    LYS  37           H        LYS  37  20.090  41.000  26.460
   80   1HZ   LYS  37           HZ1      LYS  37  25.960  42.900  27.020
   81   2HZ   LYS  37           HZ2      LYS  37  24.850  44.050  26.640
   82   3HZ   LYS  37           HZ3      LYS  37  25.670  44.110  28.060
   83    H    VAL  38           H        VAL  38  20.300  38.160  25.530
   84    H    GLU  39           H        GLU  39  18.690  38.740  22.970
   85    H    ALA  40           H        ALA  40  20.570  40.640  21.760
   86    H    ALA  41           H        ALA  41  22.940  38.700  21.530
   87    H    MET  42           H        MET  42  21.550  36.670  19.900
   88    H    ALA  43           H        ALA  43  20.920  38.060  17.200
   89    H    GLU  44           H        GLU  44  23.680  39.210  16.510
   90    H    LEU  45           H        LEU  45  25.020  36.210  16.180
   91    H    ASN  46           H        ASN  46  26.850  33.150  13.400
   92   1HD2  ASN  46          HD21      ASN  46  29.300  31.940  12.080
   93   2HD2  ASN  46          HD22      ASN  46  28.370  33.290  11.440
   94    OH   TYR  47           OH       TYR  47  20.670  26.070  18.410
   95    H    TYR  47           H        TYR  47  24.110  32.170  14.700
   96    HH   TYR  47           HH       TYR  47  21.500  25.560  18.740
   97    H    ILE  48           H        ILE  48  23.140  27.720  14.800
   98    H    ASN  50           H        ASN  50  20.450  23.710  17.080
   99   1HD2  ASN  50          HD21      ASN  50  18.280  19.400  18.150
  100   2HD2  ASN  50          HD22      ASN  50  19.930  19.190  17.630
  101    NH1  ARG  51           NH2      ARG  51  27.580  19.940  14.110
  102    NH2  ARG  51           NH1      ARG  51  28.840  21.320  12.750
  103    H    ARG  51           H        ARG  51  22.730  23.700  15.910
  104    HE   ARG  51           HE       ARG  51  26.750  22.050  11.820
  105   1HH1  ARG  51          HH22      ARG  51  26.710  19.690  14.530
  106   2HH1  ARG  51          HH21      ARG  51  28.420  19.520  14.450
  107   1HH2  ARG  51          HH12      ARG  51  28.890  21.900  11.940
  108   2HH2  ARG  51          HH11      ARG  51  29.700  21.010  13.170
  109   1H6     A   1           H61      DAD  52  15.510  27.610  48.570
  110   2H6     A   1           H62      DAD  52  13.810  27.230  48.630
  111    H5T    A   1           H5*      DAD  52   8.540  35.110  47.220
  112   1H6     A   2           H61      DAD  53  15.980  26.440  43.790
  113   2H6     A   2           H62      DAD  53  14.300  26.840  44.050
  114    H3     T   3           H3       DTH  54  18.080  27.970  40.840
  115    H3     T   4           H3       DTH  55  19.010  25.610  38.610
  116    H1     G   5           H1       DGU  56  17.570  22.080  36.400
  117   1H2     G   5           H21      DGU  56  18.500  20.400  37.820
  118   2H2     G   5           H22      DGU  56  20.220  20.410  38.070
  119    H3     T   6           H3       DTH  57  19.690  19.760  34.330
  120    H1     G   7           H1       DGU  58  18.110  17.200  31.510
  121   1H2     G   7           H21      DGU  58  16.720  15.890  32.970
  122   2H2     G   7           H22      DGU  58  17.510  14.780  34.050
  123   1H6     A   8           H61      DAD  59  21.040  17.710  28.440
  124   2H6     A   8           H62      DAD  59  22.400  16.850  29.120
  125    H1     G   9           H1       DGU  60  20.570  15.910  25.730
  126   1H2     G   9           H21      DGU  60  18.610  16.090  24.620
  127   2H2     G   9           H22      DGU  60  17.280  14.980  24.850
  128   1H4     C  10           H41      DCY  61  23.190  11.230  25.480
  129   2H4     C  10           H42      DCY  61  23.290  12.590  24.420
  130    H3*    G  11           H3*      DGU  62  20.280   8.910  15.000
  131    H1     G  11           H1       DGU  62  25.240  14.220  20.700
  132   1H2     G  11           H21      DGU  62  25.030  15.270  18.540
  133   2H2     G  11           H22      DGU  62  23.670  14.920  17.570
  134   1H4     C   1           H41      DCY  63  26.780  13.740  25.260
  135   2H4     C   1           H42      DCY  63  25.710  13.520  23.930
  136    H5T    C   1           H5*      DCY  63  34.100  17.690  21.200
  137    H1     G   2           H1       DGU  64  21.710  14.430  23.660
  138   1H2     G   2           H21      DGU  64  20.220  14.510  21.850
  139   2H2     G   2           H22      DGU  64  20.070  15.980  20.940
  140   1H4     C   3           H41      DCY  65  24.280  17.960  27.030
  141   2H4     C   3           H42      DCY  65  23.210  16.610  26.920
  142    H3     T   4           H3       DTH  66  18.710  17.320  28.090
  143   1H4     C   5           H41      DCY  67  17.980  22.060  29.950
  144   2H4     C   5           H42      DCY  67  18.940  20.560  30.090
  145   1H6     A   6           H61      DAD  68  18.360  21.360  33.170
  146   2H6     A   6           H62      DAD  68  17.010  21.550  32.170
  147   1H4     C   7           H41      DCY  69  14.630  23.080  35.670
  148   2H4     C   7           H42      DCY  69  16.340  22.900  35.780
  149   1H6     A   8           H61      DAD  70  16.760  24.970  38.610
  150   2H6     A   8           H62      DAD  70  15.700  23.730  39.150
  151   1H6     A   9           H61      DAD  71  16.130  25.440  41.930
  152   2H6     A   9           H62      DAD  71  16.030  23.950  42.850
  153    H3     T  10           H3       DTH  72  17.940  28.160  45.340
  154    H3*    T  11           H3*      DTH  73  22.760  33.950  49.590
  155    H3     T  11           H3       DTH  73  16.540  29.780  49.510
  156   1H    HOH  24           HW1      HOH  24  22.360  19.090  18.550
  157   2H    HOH  24           HW2      HOH  24  21.140  18.090  18.970
  158   1H    HOH 317           HW1      HOH 317  10.000  19.740  28.200
  159   2H    HOH 317           HW2      HOH 317   8.780  19.390  29.230
  160   1H    HOH 327           HW1      HOH 327  18.930  16.340  19.260
  161   2H    HOH 327           HW2      HOH 327  18.290  15.810  17.860
  162   1H    HOH 328           HW1      HOH 328  18.660  17.720  20.950
  163   2H    HOH 328           HW2      HOH 328  20.180  18.150  20.540
  164   1H    HOH 827           HW1      HOH 827   8.410  20.890  26.280
  165   2H    HOH 827           HW2      HOH 827   7.680  19.540  25.710
  166   1H    HOH 835           HW1      HOH 835  16.940  28.270  32.080
  167   2H    HOH 835           HW2      HOH 835  16.760  27.390  30.720
  168   1H    HOH 845           HW1      HOH 845  29.030  17.390  17.300
  169   2H    HOH 845           HW2      HOH 845  29.790  15.970  17.510
  170   1H    HOH 856           HW1      HOH 856  16.070  23.800  27.330
  171   2H    HOH 856           HW2      HOH 856  14.460  23.920  27.530
  172   1H    HOH 895           HW1      HOH 895  18.390  22.540  19.710
  173   2H    HOH 895           HW2      HOH 895  18.080  22.050  18.190
  174   1H    HOH 913           HW1      HOH 913  16.780  34.430  32.300
  175   2H    HOH 913           HW2      HOH 913  18.280  34.030  31.770
  176   1H    HOH 923           HW1      HOH 923  17.680  24.720  21.690
  177   2H    HOH 923           HW2      HOH 923  19.190  24.890  21.090
  178   1H    HOH 952           HW1      HOH 952  13.490  24.600  38.150
  179   2H    HOH 952           HW2      HOH 952  13.870  26.120  37.690
  180   1H    HOH 965           HW1      HOH 965  11.660  38.290  35.330
  181   2H    HOH 965           HW2      HOH 965  12.660  37.180  36.010
  182   1H    HOH1001           HW1      HOH1001  15.800  30.370  31.600
  183   2H    HOH1001           HW2      HOH1001  16.960  30.230  32.740
  184   1H    HOH1002           HW1      HOH1002  10.500  22.380  22.820
  185   2H    HOH1002           HW2      HOH1002  10.420  22.370  24.450
  186   1H    HOH1026           HW1      HOH1026  10.750  33.150  36.170
  187   2H    HOH1026           HW2      HOH1026   9.390  32.250  36.210
  188   1H    HOH1032           HW1      HOH1032  10.500  28.310  41.720
  189   2H    HOH1032           HW2      HOH1032  10.350  29.620  40.750
  190   1H    HOH1046           HW1      HOH1046  12.570  26.630  35.610
  191   2H    HOH1046           HW2      HOH1046  13.880  27.490  35.150
  192   1H    HOH1419           HW1      HOH1419  15.850  20.300  20.290
  193   2H    HOH1419           HW2      HOH1419  14.920  20.360  18.950
  194   1H    HOH1584           HW1      HOH1584  20.260  35.680  33.950
  195   2H    HOH1584           HW2      HOH1584  21.170  37.040  33.970
  196   1H    HOH1619           HW1      HOH1619  17.030  37.910  36.870
  197   2H    HOH1619           HW2      HOH1619  16.640  36.540  36.090
  198   1H    HOH1771           HW1      HOH1771  30.230  20.380  15.430
  199   2H    HOH1771           HW2      HOH1771  31.470  19.330  15.540
  200   1H    HOH1817           HW1      HOH1817  30.090  23.400  21.780
  201   2H    HOH1817           HW2      HOH1817  29.600  22.130  20.880
  202   1H    HOH1904           HW1      HOH1904  24.750  17.450  29.550
  203   2H    HOH1904           HW2      HOH1904  23.620  18.190  30.460
  204   1H    HOH1935           HW1      HOH1935  11.460  23.770  32.600
  205   2H    HOH1935           HW2      HOH1935  11.240  22.170  32.370
  206   1H    HOH1958           HW1      HOH1958  28.510  19.640  23.000
  207   2H    HOH1958           HW2      HOH1958  28.590  19.020  24.510
  208   1H    HOH1961           HW1      HOH1961  26.120  19.150  28.410
  209   2H    HOH1961           HW2      HOH1961  26.430  17.660  27.830
  210   1H    HOH1967           HW1      HOH1967  25.370  17.600  15.830
  211   2H    HOH1967           HW2      HOH1967  25.980  17.060  14.410
  212   1H    HOH2011           HW1      HOH2011  30.500  22.880  17.830
  213   2H    HOH2011           HW2      HOH2011  30.150  23.640  16.430
  214   1H    HOH2184           HW1      HOH2184  12.720  24.250  35.790
  215   2H    HOH2184           HW2      HOH2184  12.620  23.810  34.230
  216   1H    HOH2202           HW1      HOH2202  24.730  19.610  30.440
  217   2H    HOH2202           HW2      HOH2202  24.450  21.110  31.030
  218   1H    HOH2225           HW1      HOH2225  15.000  28.780  33.200
  219   2H    HOH2225           HW2      HOH2225  13.460  28.280  33.010
  220   1H    HOH2471           HW1      HOH2471  22.610  22.570  23.220
  221   2H    HOH2471           HW2      HOH2471  24.180  22.730  22.810
  222   1H    HOH2478           HW1      HOH2478  22.060  32.740  32.400
  223   2H    HOH2478           HW2      HOH2478  23.430  33.610  32.220
  224   1H    HOH2484           HW1      HOH2484  26.820  22.410  31.890
  225   2H    HOH2484           HW2      HOH2484  26.150  22.240  30.410
  226   1H    HOH2488           HW1      HOH2488  24.190  27.140  34.060
  227   2H    HOH2488           HW2      HOH2488  24.280  25.840  33.070
  228   1H    HOH2496           HW1      HOH2496  26.510  28.190  32.810
  229   2H    HOH2496           HW2      HOH2496  26.560  26.680  32.180
  230   1H    HOH2514           HW1      HOH2514  26.270  24.580  33.470
  231   2H    HOH2514           HW2      HOH2514  25.480  24.140  32.110
  232   1H    HOH2542           HW1      HOH2542  26.180  20.550  23.270
  233   2H    HOH2542           HW2      HOH2542  24.750  21.000  23.930
  234   1H    HOH2570           HW1      HOH2570  27.300  20.490  20.960
  235   2H    HOH2570           HW2      HOH2570  28.120  21.470  21.970
  236   1H    HOH2587           HW1      HOH2587  15.090  39.190  38.470
  237   2H    HOH2587           HW2      HOH2587  14.710  38.630  36.980
  238   1H    HOH2709           HW1      HOH2709   9.830  20.890  30.320
  239   2H    HOH2709           HW2      HOH2709  10.190  20.530  31.870
  240   1H    HOH2963           HW1      HOH2963  10.550  34.070  39.600
  241   2H    HOH2963           HW2      HOH2963   9.320  33.440  38.740
  242   1H    HOH3222           HW1      HOH3222  24.600  32.300  33.280
  243   2H    HOH3222           HW2      HOH3222  25.560  31.310  34.150
  244   1H    HOH3303           HW1      HOH3303  10.580  32.020  41.830
  245   2H    HOH3303           HW2      HOH3303  10.360  32.000  40.210
   
  Start of MODEL           3
 Raw file had  243 H/Q atoms
  Start of MODEL    3
    1   1H    MET   1           H2       MET   1  34.930  31.130  11.920
    2   2H    MET   1           H3       MET   1  34.510  32.180  10.730
    3   3H    MET   1           H1       MET   1  33.520  31.940  12.010
    4    H    LYS   2           H        LYS   2  31.490  30.280  12.190
    5   1HZ   LYS   2           HZ3      LYS   2  34.390  29.480  19.180
    6   2HZ   LYS   2           HZ1      LYS   2  33.590  30.760  18.560
    7   3HZ   LYS   2           HZ2      LYS   2  32.950  29.910  19.800
    8    H    VAL   4           H        VAL   4  26.690  28.720  13.930
    9    H    THR   5           H        THR   5  26.690  27.390  17.930
   10    HG1  THR   5           HG1      THR   5  27.440  26.640  19.440
   11    H    LEU   6           H        LEU   6  23.120  25.410  20.250
   12    OH   TYR   7           OH       TYR   7  27.110  20.820  25.510
   13    H    TYR   7           H        TYR   7  24.770  25.680  22.580
   14    HH   TYR   7           HH       TYR   7  26.980  20.190  24.730
   15    H    ASP   8           H        ASP   8  26.610  27.930  21.230
   16    H    VAL   9           H        VAL   9  25.110  30.300  20.980
   17    H    ALA  10           H        ALA  10  24.210  30.280  23.650
   18    H    GLU  11           H        GLU  11  26.940  30.320  25.450
   19    OH   TYR  12           OH       TYR  12  28.950  39.760  19.750
   20    H    TYR  12           H        TYR  12  27.670  33.250  24.030
   21    HH   TYR  12           HH       TYR  12  30.010  39.790  19.700
   22    H    ALA  13           H        ALA  13  25.590  34.940  25.040
   23    H    GLY  14           H        GLY  14  26.460  34.880  27.360
   24    H    VAL  15           H        VAL  15  25.180  33.200  28.830
   25    H    SER  16           H        SER  16  22.100  31.180  31.120
   26    HG   SER  16           HG       SER  16  22.340  26.920  32.360
   27    OH   TYR  17           OH       TYR  17  23.940  21.010  25.110
   28    H    TYR  17           H        TYR  17  23.750  27.690  28.870
   29    HH   TYR  17           HH       TYR  17  24.280  20.320  25.810
   30    H    GLN  18           H        GLN  18  20.790  26.220  29.900
   31   1HE2  GLN  18          HE21      GLN  18  19.440  21.710  29.280
   32   2HE2  GLN  18          HE22      GLN  18  19.470  22.110  30.960
   33    H    THR  19           H        THR  19  19.350  28.740  30.390
   34    HG1  THR  19           HG1      THR  19  18.570  30.840  32.320
   35    H    VAL  20           H        VAL  20  19.410  29.340  27.820
   36    H    SER  21           H        SER  21  18.760  27.310  26.060
   37    HG   SER  21           HG       SER  21  16.100  24.340  24.780
   38    NH1  ARG  22           NH2      ARG  22  15.030  25.000  29.570
   39    NH2  ARG  22           NH1      ARG  22  13.470  24.230  28.070
   40    H    ARG  22           H        ARG  22  15.840  28.010  27.360
   41    HE   ARG  22           HE       ARG  22  12.190  26.200  28.600
   42   1HH1  ARG  22          HH22      ARG  22  15.260  25.470  30.430
   43   2HH1  ARG  22          HH21      ARG  22  15.670  24.330  29.200
   44   1HH2  ARG  22          HH12      ARG  22  12.740  24.480  27.430
   45   2HH2  ARG  22          HH11      ARG  22  13.980  23.380  27.890
   46    H    VAL  23           H        VAL  23  15.000  30.310  26.130
   47    H    VAL  24           H        VAL  24  14.800  28.740  23.610
   48    H    ASN  25           H        ASN  25  13.090  26.800  23.890
   49   1HD2  ASN  25          HD21      ASN  25  11.210  24.350  19.680
   50   2HD2  ASN  25          HD22      ASN  25  12.460  24.140  20.890
   51    H    GLN  26           H        GLN  26   8.980  25.790  24.870
   52   1HE2  GLN  26          HE21      GLN  26  11.020  20.450  28.420
   53   2HE2  GLN  26          HE22      GLN  26  10.150  21.260  27.180
   54    H    ALA  27           H        ALA  27   9.110  27.900  26.460
   55    H    SER  28           H        SER  28  11.090  29.730  30.210
   56    HG   SER  28           HG       SER  28  10.040  26.400  32.340
   57    H    HIS  29           H        HIS  29  10.060  31.200  33.880
   58    HD1  HIS  29           HD1      HIS  29  12.030  31.810  37.640
   59    HE2  HIS  29           HE2      HIS  29  10.240  28.230  38.520
   60    H    VAL  30           H        VAL  30  11.770  33.860  33.860
   61    H    SER  31           H        SER  31  14.920  36.060  33.110
   62    HG   SER  31           HG       SER  31  14.950  36.660  35.930
   63    H    ALA  32           H        ALA  32  13.640  40.410  33.560
   64    H    LYS  33           H        LYS  33  16.220  41.630  32.830
   65   1HZ   LYS  33           HZ2      LYS  33  21.570  43.960  30.600
   66   2HZ   LYS  33           HZ3      LYS  33  21.120  45.450  30.140
   67   3HZ   LYS  33           HZ1      LYS  33  22.560  45.230  30.890
   68    H    THR  34           H        THR  34  18.010  39.300  32.070
   69    HG1  THR  34           HG1      THR  34  17.110  36.060  32.280
   70    NH1  ARG  35           NH2      ARG  35  10.770  38.220  30.130
   71    NH2  ARG  35           NH1      ARG  35  11.390  40.420  30.170
   72    H    ARG  35           H        ARG  35  16.140  38.100  29.850
   73    HE   ARG  35           HE       ARG  35  12.370  40.040  27.990
   74   1HH1  ARG  35          HH22      ARG  35  10.370  37.500  29.560
   75   2HH1  ARG  35          HH21      ARG  35  10.520  38.240  31.100
   76   1HH2  ARG  35          HH12      ARG  35  11.770  41.260  29.760
   77   2HH2  ARG  35          HH11      ARG  35  11.040  40.450  31.120
   78    H    GLU  36           H        GLU  36  16.190  40.490  27.930
   79    H    LYS  37           H        LYS  37  19.200  39.980  27.570
   80   1HZ   LYS  37           HZ3      LYS  37  25.250  42.080  27.170
   81   2HZ   LYS  37           HZ1      LYS  37  25.270  43.110  28.430
   82   3HZ   LYS  37           HZ2      LYS  37  25.980  41.660  28.570
   83    H    VAL  38           H        VAL  38  19.420  37.510  26.250
   84    H    GLU  39           H        GLU  39  17.810  38.030  23.970
   85    H    ALA  40           H        ALA  40  19.500  40.020  22.700
   86    H    ALA  41           H        ALA  41  21.740  38.330  22.450
   87    H    MET  42           H        MET  42  20.670  36.080  20.640
   88    H    ALA  43           H        ALA  43  21.080  38.040  18.500
   89    H    GLU  44           H        GLU  44  23.230  39.780  17.670
   90    H    LEU  45           H        LEU  45  24.490  36.950  17.600
   91    H    ASN  46           H        ASN  46  24.210  35.940  13.950
   92   1HD2  ASN  46          HD21      ASN  46  26.250  32.690  12.410
   93   2HD2  ASN  46          HD22      ASN  46  25.820  34.230  13.080
   94    OH   TYR  47           OH       TYR  47  19.010  26.260  18.120
   95    H    TYR  47           H        TYR  47  23.500  32.610  15.200
   96    HH   TYR  47           HH       TYR  47  19.530  25.440  17.810
   97    H    ILE  48           H        ILE  48  22.690  28.630  14.710
   98    H    ASN  50           H        ASN  50  20.320  23.380  15.770
   99   1HD2  ASN  50          HD21      ASN  50  17.050  19.450  14.490
  100   2HD2  ASN  50          HD22      ASN  50  18.410  18.670  13.730
  101    NH1  ARG  51           NH2      ARG  51  26.470  21.770   8.800
  102    NH2  ARG  51           NH1      ARG  51  28.170  22.230  10.200
  103    H    ARG  51           H        ARG  51  22.090  23.920  14.030
  104    HE   ARG  51           HE       ARG  51  26.510  22.440  11.980
  105   1HH1  ARG  51          HH22      ARG  51  25.550  21.440   8.590
  106   2HH1  ARG  51          HH21      ARG  51  27.140  21.830   8.050
  107   1HH2  ARG  51          HH12      ARG  51  28.480  22.470  11.120
  108   2HH2  ARG  51          HH11      ARG  51  28.800  22.020   9.460
  109   1H6     A   1           H61      DAD  52  16.330  27.200  49.200
  110   2H6     A   1           H62      DAD  52  15.260  26.290  48.200
  111    H5T    A   1           H5*      DAD  52   7.700  32.850  49.090
  112   1H6     A   2           H61      DAD  53  16.000  26.710  45.370
  113   2H6     A   2           H62      DAD  53  14.350  26.740  44.860
  114    H3     T   3           H3       DTH  54  17.920  27.790  41.730
  115    H3     T   4           H3       DTH  55  17.860  26.190  38.840
  116    H1     G   5           H1       DGU  56  17.380  21.380  37.140
  117   1H2     G   5           H21      DGU  56  18.520  19.800  38.230
  118   2H2     G   5           H22      DGU  56  20.250  19.730  38.160
  119    H3     T   6           H3       DTH  57  18.730  19.870  34.420
  120    H1     G   7           H1       DGU  58  17.150  17.800  31.420
  121   1H2     G   7           H21      DGU  58  16.020  15.750  32.260
  122   2H2     G   7           H22      DGU  58  17.130  14.540  32.900
  123   1H6     A   8           H61      DAD  59  20.490  17.490  28.260
  124   2H6     A   8           H62      DAD  59  21.820  16.420  28.620
  125    H1     G   9           H1       DGU  60  19.710  15.710  25.070
  126   1H2     G   9           H21      DGU  60  17.490  16.270  24.440
  127   2H2     G   9           H22      DGU  60  16.500  14.850  24.290
  128   1H4     C  10           H41      DCY  61  21.670  11.460  24.420
  129   2H4     C  10           H42      DCY  61  21.570  13.100  23.930
  130    H3*    G  11           H3*      DGU  62  17.930  10.160  14.300
  131    H1     G  11           H1       DGU  62  24.150  13.640  20.140
  132   1H2     G  11           H21      DGU  62  23.720  15.230  18.440
  133   2H2     G  11           H22      DGU  62  22.290  15.120  17.470
  134   1H4     C   1           H41      DCY  63  25.950  13.310  23.650
  135   2H4     C   1           H42      DCY  63  25.110  12.480  22.370
  136    H5T    C   1           H5*      DCY  63  31.600  16.480  19.370
  137    H1     G   2           H1       DGU  64  20.030  14.750  22.480
  138   1H2     G   2           H21      DGU  64  18.260  15.460  21.180
  139   2H2     G   2           H22      DGU  64  18.500  16.610  19.890
  140   1H4     C   3           H41      DCY  65  22.890  17.590  25.930
  141   2H4     C   3           H42      DCY  65  21.560  16.540  26.160
  142    H3     T   4           H3       DTH  66  18.100  17.170  27.730
  143   1H4     C   5           H41      DCY  67  17.170  21.390  29.370
  144   2H4     C   5           H42      DCY  67  17.850  19.950  30.110
  145   1H6     A   6           H61      DAD  68  16.980  21.660  33.120
  146   2H6     A   6           H62      DAD  68  15.330  21.730  32.630
  147   1H4     C   7           H41      DCY  69  13.690  22.640  35.900
  148   2H4     C   7           H42      DCY  69  15.290  22.840  36.570
  149   1H6     A   8           H61      DAD  70  15.810  25.500  38.240
  150   2H6     A   8           H62      DAD  70  14.630  24.500  39.030
  151   1H6     A   9           H61      DAD  71  16.200  25.730  42.790
  152   2H6     A   9           H62      DAD  71  16.150  24.150  43.570
  153    H3     T  10           H3       DTH  72  18.290  27.680  45.470
  154    H3*    T  11           H3*      DTH  73  25.060  33.370  47.220
  155    H3     T  11           H3       DTH  73  17.360  29.430  48.580
  156   1H    HOH  24           HW1      HOH  24  19.310  19.970  16.670
  157   2H    HOH  24           HW2      HOH  24  20.560  20.010  17.710
  158   1H    HOH 223           HW1      HOH 223  11.080  21.420  22.110
  159   2H    HOH 223           HW2      HOH 223   9.910  21.150  21.000
  160   1H    HOH 300           HW1      HOH 300  24.510  20.310  13.390
  161   2H    HOH 300           HW2      HOH 300  26.040  20.030  13.900
  162   1H    HOH 602           HW1      HOH 602  17.200  16.050  16.450
  163   2H    HOH 602           HW2      HOH 602  18.130  17.080  15.610
  164   1H    HOH 619           HW1      HOH 619  10.930  35.380  35.630
  165   2H    HOH 619           HW2      HOH 619   9.770  34.850  34.610
  166   1H    HOH 703           HW1      HOH 703  11.940  20.590  19.690
  167   2H    HOH 703           HW2      HOH 703  12.070  20.060  18.160
  168   1H    HOH 811           HW1      HOH 811  28.350  18.310  23.410
  169   2H    HOH 811           HW2      HOH 811  29.220  16.940  23.330
  170   1H    HOH 835           HW1      HOH 835  16.640  27.080  32.580
  171   2H    HOH 835           HW2      HOH 835  15.980  28.370  31.840
  172   1H    HOH 845           HW1      HOH 845  27.430  17.450  11.520
  173   2H    HOH 845           HW2      HOH 845  27.160  18.700  12.530
  174   1H    HOH 853           HW1      HOH 853  11.630  37.130  36.710
  175   2H    HOH 853           HW2      HOH 853  12.070  37.250  35.150
  176   1H    HOH 856           HW1      HOH 856  15.280  22.990  26.190
  177   2H    HOH 856           HW2      HOH 856  14.390  21.830  25.490
  178   1H    HOH 895           HW1      HOH 895  14.020  23.310  19.420
  179   2H    HOH 895           HW2      HOH 895  12.970  22.690  18.320
  180   1H    HOH 902           HW1      HOH 902  20.760  17.510  16.610
  181   2H    HOH 902           HW2      HOH 902  21.120  16.410  17.760
  182   1H    HOH 913           HW1      HOH 913  17.380  34.160  33.070
  183   2H    HOH 913           HW2      HOH 913  17.030  35.430  34.040
  184   1H    HOH 923           HW1      HOH 923  16.670  23.230  18.990
  185   2H    HOH 923           HW2      HOH 923  17.440  24.670  19.050
  186   1H    HOH 952           HW1      HOH 952  10.550  26.570  40.360
  187   2H    HOH 952           HW2      HOH 952   9.500  26.130  39.180
  188   1H    HOH 965           HW1      HOH 965  13.990  36.990  39.400
  189   2H    HOH 965           HW2      HOH 965  14.720  37.090  40.850
  190   1H    HOH1001           HW1      HOH1001  14.610  30.670  32.180
  191   2H    HOH1001           HW2      HOH1001  16.220  30.470  32.350
  192   1H    HOH1002           HW1      HOH1002   8.680  22.570  24.560
  193   2H    HOH1002           HW2      HOH1002   7.430  23.190  23.710
  194   1H    HOH1026           HW1      HOH1026  10.130  33.070  36.160
  195   2H    HOH1026           HW2      HOH1026   9.210  32.410  37.330
  196   1H    HOH1046           HW1      HOH1046  13.340  22.260  31.420
  197   2H    HOH1046           HW2      HOH1046  13.800  23.680  32.090
  198   1H    HOH1329           HW1      HOH1329  11.670  25.170  32.700
  199   2H    HOH1329           HW2      HOH1329  13.160  25.760  33.030
  200   1H    HOH1584           HW1      HOH1584  21.230  34.940  35.520
  201   2H    HOH1584           HW2      HOH1584  19.770  34.400  35.030
  202   1H    HOH1771           HW1      HOH1771  29.330  22.500  13.170
  203   2H    HOH1771           HW2      HOH1771  28.070  21.580  13.640
  204   1H    HOH1817           HW1      HOH1817  28.700  20.080  22.020
  205   2H    HOH1817           HW2      HOH1817  27.370  19.640  21.190
  206   1H    HOH1959           HW1      HOH1959  24.990  18.960  23.340
  207   2H    HOH1959           HW2      HOH1959  26.490  19.110  22.710
  208   1H    HOH1961           HW1      HOH1961  25.380  15.980  25.480
  209   2H    HOH1961           HW2      HOH1961  25.970  17.200  24.580
  210   1H    HOH2011           HW1      HOH2011  29.400  23.390  16.690
  211   2H    HOH2011           HW2      HOH2011  28.640  24.670  16.030
  212   1H    HOH2184           HW1      HOH2184  16.610  25.460  34.070
  213   2H    HOH2184           HW2      HOH2184  18.250  25.440  34.020
  214   1H    HOH2202           HW1      HOH2202  25.330  19.390  27.410
  215   2H    HOH2202           HW2      HOH2202  25.030  18.260  26.260
  216   1H    HOH2225           HW1      HOH2225  14.570  27.330  33.270
  217   2H    HOH2225           HW2      HOH2225  13.270  28.200  33.740
  218   1H    HOH2471           HW1      HOH2471  22.240  22.840  21.210
  219   2H    HOH2471           HW2      HOH2471  20.860  22.610  22.050
  220   1H    HOH2478           HW1      HOH2478  21.130  31.860  32.940
  221   2H    HOH2478           HW2      HOH2478  21.940  33.270  32.990
  222   1H    HOH2488           HW1      HOH2488  23.810  26.310  34.040
  223   2H    HOH2488           HW2      HOH2488  23.530  25.270  32.820
  224   1H    HOH2490           HW1      HOH2490  16.250  35.770  37.920
  225   2H    HOH2490           HW2      HOH2490  17.220  36.900  38.610
  226   1H    HOH2520           HW1      HOH2520  28.560  21.890  19.340
  227   2H    HOH2520           HW2      HOH2520  27.830  22.030  20.800
  228   1H    HOH2542           HW1      HOH2542  24.270  21.120  23.440
  229   2H    HOH2542           HW2      HOH2542  23.410  21.800  22.230
  230   1H    HOH2570           HW1      HOH2570  25.380  20.910  21.350
  231   2H    HOH2570           HW2      HOH2570  25.610  20.900  19.740
  232   1H    HOH2582           HW1      HOH2582  25.050  28.210  31.610
  233   2H    HOH2582           HW2      HOH2582  25.550  26.840  30.880
  234   1H    HOH2587           HW1      HOH2587  17.450  36.580  36.160
  235   2H    HOH2587           HW2      HOH2587  18.690  36.060  35.240
  236   1H    HOH2691           HW1      HOH2691   8.700  30.650  40.610
  237   2H    HOH2691           HW2      HOH2691   8.420  31.570  39.290
  238   1H    HOH3070           HW1      HOH3070  24.540  21.580  31.450
  239   2H    HOH3070           HW2      HOH3070  25.870  22.040  30.610
  240   1H    HOH3222           HW1      HOH3222  24.810  30.820  32.840
  241   2H    HOH3222           HW2      HOH3222  23.850  32.140  32.840
  242   1H    HOH3303           HW1      HOH3303   9.440  28.940  42.580
  243   2H    HOH3303           HW2      HOH3303   9.760  27.870  41.390