*HEADER   GENE-REGULATING PROTEIN                 25-MAR-93   1LCC    
*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, BEST STRUCTURE)                    
*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 1LCC    0                                      


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 261 H/Q atoms
    1   1H    MET   1           H3       MET   1  28.590  25.470   7.350
    2   2H    MET   1           H1       MET   1  28.190  26.400   6.070
    3   3H    MET   1           H2       MET   1  29.750  26.150   6.430
    4    H    LYS   2           H        LYS   2  29.970  29.180   9.380
    5   1HZ   LYS   2           HZ2      LYS   2  32.910  32.370  15.330
    6   2HZ   LYS   2           HZ3      LYS   2  34.070  31.580  16.100
    7   3HZ   LYS   2           HZ1      LYS   2  34.310  32.100  14.540
    8    H    VAL   4           H        VAL   4  27.930  27.910  14.030
    9    H    THR   5           H        THR   5  28.050  27.930  18.560
   10    HG1  THR   5           HG1      THR   5  28.800  26.880  20.180
   11    H    LEU   6           H        LEU   6  24.330  25.970  20.380
   12    OH   TYR   7           OH       TYR   7  26.840  22.190  26.440
   13    H    TYR   7           H        TYR   7  26.450  26.620  22.590
   14    HH   TYR   7           HH       TYR   7  26.350  21.710  25.690
   15    H    ASP   8           H        ASP   8  28.450  28.540  21.830
   16    H    VAL   9           H        VAL   9  26.160  30.690  21.350
   17    H    ALA  10           H        ALA  10  25.670  31.100  23.860
   18    H    GLU  11           H        GLU  11  27.690  31.480  25.840
   19    OH   TYR  12           OH       TYR  12  30.260  39.790  19.070
   20    H    TYR  12           H        TYR  12  28.390  33.980  24.050
   21    HH   TYR  12           HH       TYR  12  31.300  39.730  19.170
   22    H    ALA  13           H        ALA  13  25.980  35.640  24.780
   23    H    GLY  14           H        GLY  14  26.880  36.030  27.340
   24    H    VAL  15           H        VAL  15  25.620  34.150  28.730
   25    H    SER  16           H        SER  16  23.240  31.430  31.330
   26    HG   SER  16           HG       SER  16  23.950  27.070  32.270
   27    OH   TYR  17           OH       TYR  17  22.190  21.000  27.720
   28    H    TYR  17           H        TYR  17  25.040  27.730  29.090
   29    HH   TYR  17           HH       TYR  17  22.570  20.500  28.510
   30    H    GLN  18           H        GLN  18  22.320  26.890  29.790
   31   1HE2  GLN  18          HE21      GLN  18  20.240  21.660  29.120
   32   2HE2  GLN  18          HE22      GLN  18  20.670  22.100  30.760
   33    H    THR  19           H        THR  19  20.690  28.270  30.450
   34    HG1  THR  19           HG1      THR  19  19.550  30.220  32.620
   35    H    VAL  20           H        VAL  20  20.690  29.480  27.860
   36    H    SER  21           H        SER  21  19.860  27.440  26.240
   37    HG   SER  21           HG       SER  21  17.730  24.180  24.240
   38    NH1  ARG  22           NH2      ARG  22  16.590  24.950  32.880
   39    NH2  ARG  22           NH1      ARG  22  15.910  22.970  31.850
   40    H    ARG  22           H        ARG  22  17.080  27.240  27.590
   41    HE   ARG  22           HE       ARG  22  14.490  24.370  30.510
   42   1HH1  ARG  22          HH22      ARG  22  16.870  25.910  32.720
   43   2HH1  ARG  22          HH21      ARG  22  16.980  24.480  33.680
   44   1HH2  ARG  22          HH12      ARG  22  15.220  22.540  31.250
   45   2HH2  ARG  22          HH11      ARG  22  16.510  22.390  32.400
   46    H    VAL  23           H        VAL  23  16.350  29.580  25.790
   47    H    VAL  24           H        VAL  24  15.610  28.720  23.950
   48    H    ASN  25           H        ASN  25  14.640  26.530  23.650
   49   1HD2  ASN  25          HD21      ASN  25  12.730  24.180  19.410
   50   2HD2  ASN  25          HD22      ASN  25  14.210  24.060  20.320
   51    H    GLN  26           H        GLN  26  11.140  24.210  25.000
   52   1HE2  GLN  26          HE21      GLN  26  12.030  21.510  31.680
   53   2HE2  GLN  26          HE22      GLN  26  11.160  20.890  30.290
   54    H    ALA  27           H        ALA  27  10.540  26.480  26.650
   55    H    SER  28           H        SER  28  12.200  27.680  30.390
   56    HG   SER  28           HG       SER  28  11.520  25.780  32.750
   57    H    HIS  29           H        HIS  29  10.830  30.470  33.410
   58    HD1  HIS  29           HD1      HIS  29  11.860  31.310  37.490
   59    HE2  HIS  29           HE2      HIS  29  11.440  27.240  37.400
   60    H    VAL  30           H        VAL  30  11.960  33.300  32.380
   61    H    SER  31           H        SER  31  15.280  36.200  31.700
   62    HG   SER  31           HG       SER  31  15.440  36.200  34.730
   63    H    ALA  32           H        ALA  32  13.400  40.110  32.840
   64    H    LYS  33           H        LYS  33  16.380  41.800  32.230
   65   1HZ   LYS  33           HZ3      LYS  33  17.920  47.610  31.940
   66   2HZ   LYS  33           HZ1      LYS  33  19.360  48.250  31.620
   67   3HZ   LYS  33           HZ2      LYS  33  18.520  47.620  30.390
   68    H    THR  34           H        THR  34  17.330  39.460  31.110
   69    HG1  THR  34           HG1      THR  34  17.120  35.790  31.230
   70    NH1  ARG  35           NH2      ARG  35  11.030  37.350  29.570
   71    NH2  ARG  35           NH1      ARG  35  11.380  39.520  30.170
   72    H    ARG  35           H        ARG  35  16.490  38.160  29.420
   73    HE   ARG  35           HE       ARG  35  12.480  39.740  27.930
   74   1HH1  ARG  35          HH22      ARG  35  11.090  36.590  28.920
   75   2HH1  ARG  35          HH21      ARG  35  10.530  37.220  30.420
   76   1HH2  ARG  35          HH12      ARG  35  11.320  40.470  29.870
   77   2HH2  ARG  35          HH11      ARG  35  11.040  39.300  31.090
   78    H    GLU  36           H        GLU  36  16.930  40.430  27.540
   79    H    LYS  37           H        LYS  37  19.650  40.110  27.170
   80   1HZ   LYS  37           HZ2      LYS  37  23.890  43.720  26.850
   81   2HZ   LYS  37           HZ3      LYS  37  22.560  44.370  27.500
   82   3HZ   LYS  37           HZ1      LYS  37  23.950  44.420  28.320
   83    H    VAL  38           H        VAL  38  19.960  37.490  25.980
   84    H    GLU  39           H        GLU  39  18.670  38.460  23.470
   85    H    ALA  40           H        ALA  40  20.080  40.400  22.070
   86    H    ALA  41           H        ALA  41  22.000  38.220  21.750
   87    H    MET  42           H        MET  42  21.330  36.200  20.240
   88    H    ALA  43           H        ALA  43  21.010  38.000  17.830
   89    H    GLU  44           H        GLU  44  23.150  39.360  17.050
   90    H    LEU  45           H        LEU  45  24.920  37.290  16.730
   91    H    ASN  46           H        ASN  46  26.530  34.500  13.500
   92   1HD2  ASN  46          HD21      ASN  46  28.690  33.670  10.460
   93   2HD2  ASN  46          HD22      ASN  46  27.240  34.460   9.950
   94    OH   TYR  47           OH       TYR  47  20.810  26.390  18.850
   95    H    TYR  47           H        TYR  47  23.350  32.960  14.730
   96    HH   TYR  47           HH       TYR  47  21.500  25.630  18.850
   97    H    ILE  48           H        ILE  48  23.880  28.400  15.090
   98    H    ASN  50           H        ASN  50  21.050  23.680  16.770
   99   1HD2  ASN  50          HD21      ASN  50  18.670  19.830  17.420
  100   2HD2  ASN  50          HD22      ASN  50  20.400  19.630  17.250
  101    NH1  ARG  51           NH2      ARG  51  27.850  19.470  15.040
  102    NH2  ARG  51           NH1      ARG  51  29.620  20.860  14.550
  103    H    ARG  51           H        ARG  51  23.420  23.840  15.490
  104    HE   ARG  51           HE       ARG  51  28.160  21.330  12.540
  105   1HH1  ARG  51          HH22      ARG  51  26.940  19.120  14.790
  106   2HH1  ARG  51          HH21      ARG  51  28.350  19.040  15.790
  107   1HH2  ARG  51          HH12      ARG  51  30.100  21.310  13.800
  108   2HH2  ARG  51          HH11      ARG  51  30.130  20.590  15.370
  109   1H6     A   1           H61      DAD  52  16.250  28.030  48.620
  110   2H6     A   1           H62      DAD  52  14.740  27.720  49.410
  111    H5T    A   1           H5*      DAD  52   8.160  31.990  49.140
  112   1H6     A   2           H61      DAD  53  15.910  26.110  44.450
  113   2H6     A   2           H62      DAD  53  14.220  26.400  44.270
  114    H3     T   3           H3       DTH  54  17.700  26.550  40.440
  115    H3     T   4           H3       DTH  55  18.400  25.040  38.090
  116    H1     G   5           H1       DGU  56  18.080  21.350  36.340
  117   1H2     G   5           H21      DGU  56  19.210  19.920  38.040
  118   2H2     G   5           H22      DGU  56  20.700  20.560  38.650
  119    H3     T   6           H3       DTH  57  19.870  19.690  34.390
  120    H1     G   7           H1       DGU  58  17.870  17.530  31.090
  121   1H2     G   7           H21      DGU  58  16.690  15.500  31.530
  122   2H2     G   7           H22      DGU  58  17.660  14.190  32.120
  123   1H6     A   8           H61      DAD  59  20.960  17.980  28.160
  124   2H6     A   8           H62      DAD  59  21.940  17.800  29.550
  125    H1     G   9           H1       DGU  60  21.490  15.590  25.500
  126   1H2     G   9           H21      DGU  60  19.300  15.790  24.510
  127   2H2     G   9           H22      DGU  60  18.130  14.690  25.190
  128   1H4     C  10           H41      DCY  61  23.700  11.340  24.790
  129   2H4     C  10           H42      DCY  61  23.900  12.480  23.490
  130    H3*    G  11           H3*      DGU  62  19.030   9.780  14.600
  131    H1     G  11           H1       DGU  62  26.010  14.020  20.210
  132   1H2     G  11           H21      DGU  62  25.760  15.650  18.490
  133   2H2     G  11           H22      DGU  62  24.330  15.610  17.480
  134   1H4     C   1           H41      DCY  63  27.290  13.640  24.630
  135   2H4     C   1           H42      DCY  63  26.250  13.240  23.290
  136    H5T    C   1           H5*      DCY  63  34.260  17.320  21.460
  137    H1     G   2           H1       DGU  64  22.450  14.280  22.730
  138   1H2     G   2           H21      DGU  64  20.590  14.790  21.120
  139   2H2     G   2           H22      DGU  64  20.510  16.420  20.500
  140   1H4     C   3           H41      DCY  65  24.000  18.090  26.810
  141   2H4     C   3           H42      DCY  65  23.000  16.680  26.920
  142    H3     T   4           H3       DTH  66  18.400  17.420  27.600
  143   1H4     C   5           H41      DCY  67  17.660  21.700  29.590
  144   2H4     C   5           H42      DCY  67  18.490  20.310  30.200
  145   1H6     A   6           H61      DAD  68  18.630  21.240  32.810
  146   2H6     A   6           H62      DAD  68  17.480  20.800  31.590
  147   1H4     C   7           H41      DCY  69  14.740  22.720  34.700
  148   2H4     C   7           H42      DCY  69  16.450  22.590  35.060
  149   1H6     A   8           H61      DAD  70  15.570  24.340  37.470
  150   2H6     A   8           H62      DAD  70  14.420  23.550  38.510
  151   1H6     A   9           H61      DAD  71  16.350  25.450  42.330
  152   2H6     A   9           H62      DAD  71  16.300  24.250  43.590
  153    H3     T  10           H3       DTH  72  18.040  27.400  44.710
  154    H3*    T  11           H3*      DTH  73  23.370  34.380  48.260
  155    H3     T  11           H3       DTH  73  17.580  28.820  46.480
  156   1H    HOH  24           HW1      HOH  24  22.400  19.540  18.450
  157   2H    HOH  24           HW2      HOH  24  22.170  18.090  19.160
  158   1H    HOH  47           HW1      HOH  47  12.890  20.220  19.980
  159   2H    HOH  47           HW2      HOH  47  12.850  19.130  18.760
  160   1H    HOH 317           HW1      HOH 317   9.650  20.460  28.620
  161   2H    HOH 317           HW2      HOH 317   9.310  19.440  29.850
  162   1H    HOH 319           HW1      HOH 319  14.840  24.950  17.130
  163   2H    HOH 319           HW2      HOH 319  15.080  23.440  17.710
  164   1H    HOH 327           HW1      HOH 327  18.580  16.060  18.520
  165   2H    HOH 327           HW2      HOH 327  19.280  14.590  18.410
  166   1H    HOH 328           HW1      HOH 328  18.630  17.360  20.670
  167   2H    HOH 328           HW2      HOH 328  19.490  18.510  19.900
  168   1H    HOH 337           HW1      HOH 337  12.460  22.250  20.910
  169   2H    HOH 337           HW2      HOH 337  12.070  21.060  21.940
  170   1H    HOH 497           HW1      HOH 497  10.760  18.700  31.940
  171   2H    HOH 497           HW2      HOH 497  10.340  19.330  33.390
  172   1H    HOH 580           HW1      HOH 580  11.510  20.830  33.460
  173   2H    HOH 580           HW2      HOH 580  11.500  21.880  34.710
  174   1H    HOH 827           HW1      HOH 827   9.250  23.930  22.980
  175   2H    HOH 827           HW2      HOH 827   9.940  22.810  23.940
  176   1H    HOH 835           HW1      HOH 835  18.730  27.770  32.560
  177   2H    HOH 835           HW2      HOH 835  17.230  28.110  32.000
  178   1H    HOH 856           HW1      HOH 856  16.270  24.270  26.650
  179   2H    HOH 856           HW2      HOH 856  14.880  23.560  27.110
  180   1H    HOH 895           HW1      HOH 895  18.410  22.090  17.280
  181   2H    HOH 895           HW2      HOH 895  18.400  22.430  18.880
  182   1H    HOH 902           HW1      HOH 902  15.310  22.210  19.130
  183   2H    HOH 902           HW2      HOH 902  14.370  21.020  18.540
  184   1H    HOH 913           HW1      HOH 913  17.730  34.030  32.220
  185   2H    HOH 913           HW2      HOH 913  16.880  33.690  30.880
  186   1H    HOH 923           HW1      HOH 923  18.820  24.950  21.090
  187   2H    HOH 923           HW2      HOH 923  19.650  25.470  19.790
  188   1H    HOH1001           HW1      HOH1001  15.120  29.300  31.470
  189   2H    HOH1001           HW2      HOH1001  16.220  30.090  32.380
  190   1H    HOH1002           HW1      HOH1002   8.350  22.140  27.120
  191   2H    HOH1002           HW2      HOH1002   9.720  21.680  26.370
  192   1H    HOH1026           HW1      HOH1026   8.180  29.690  40.540
  193   2H    HOH1026           HW2      HOH1026   8.360  30.550  39.160
  194   1H    HOH1046           HW1      HOH1046  12.830  23.570  33.650
  195   2H    HOH1046           HW2      HOH1046  13.450  25.000  34.150
  196   1H    HOH1069           HW1      HOH1069  14.300  26.520  35.870
  197   2H    HOH1069           HW2      HOH1069  13.410  25.790  37.030
  198   1H    HOH1143           HW1      HOH1143  20.540  33.520  33.470
  199   2H    HOH1143           HW2      HOH1143  22.080  33.500  34.030
  200   1H    HOH1358           HW1      HOH1358  15.430  34.240  33.680
  201   2H    HOH1358           HW2      HOH1358  15.980  34.090  35.210
  202   1H    HOH1417           HW1      HOH1417  11.530  35.510  34.590
  203   2H    HOH1417           HW2      HOH1417  11.640  34.190  35.540
  204   1H    HOH1419           HW1      HOH1419  16.840  18.840  18.840
  205   2H    HOH1419           HW2      HOH1419  16.530  20.340  18.260
  206   1H    HOH1581           HW1      HOH1581  10.040  32.650  37.100
  207   2H    HOH1581           HW2      HOH1581   8.500  32.290  36.700
  208   1H    HOH1691           HW1      HOH1691  31.010  22.540  16.560
  209   2H    HOH1691           HW2      HOH1691  32.140  21.570  15.900
  210   1H    HOH1795           HW1      HOH1795  28.260  15.360  16.030
  211   2H    HOH1795           HW2      HOH1795  29.790  15.050  15.570
  212   1H    HOH1826           HW1      HOH1826  11.900  25.290  38.460
  213   2H    HOH1826           HW2      HOH1826  10.990  25.160  37.110
  214   1H    HOH1836           HW1      HOH1836  22.620  17.040  17.410
  215   2H    HOH1836           HW2      HOH1836  22.130  16.240  16.080
  216   1H    HOH1845           HW1      HOH1845  28.840  17.350  17.180
  217   2H    HOH1845           HW2      HOH1845  29.960  18.480  17.530
  218   1H    HOH1876           HW1      HOH1876  32.680  19.150  15.550
  219   2H    HOH1876           HW2      HOH1876  32.870  19.910  16.990
  220   1H    HOH1939           HW1      HOH1939  25.390  17.060  15.120
  221   2H    HOH1939           HW2      HOH1939  24.260  18.090  15.680
  222   1H    HOH1958           HW1      HOH1958  28.900  18.440  25.190
  223   2H    HOH1958           HW2      HOH1958  28.200  17.390  26.240
  224   1H    HOH1961           HW1      HOH1961  25.640  20.100  26.070
  225   2H    HOH1961           HW2      HOH1961  26.720  18.910  26.390
  226   1H    HOH1967           HW1      HOH1967  26.680  18.100  18.330
  227   2H    HOH1967           HW2      HOH1967  26.300  17.630  16.810
  228   1H    HOH1993           HW1      HOH1993  29.730  23.490  21.320
  229   2H    HOH1993           HW2      HOH1993  29.130  24.990  21.550
  230   1H    HOH2171           HW1      HOH2171  26.170  19.600  28.410
  231   2H    HOH2171           HW2      HOH2171  25.730  18.580  29.610
  232   1H    HOH2225           HW1      HOH2225  14.540  27.700  33.610
  233   2H    HOH2225           HW2      HOH2225  13.230  26.740  33.780
  234   1H    HOH2319           HW1      HOH2319  30.700  24.870  18.550
  235   2H    HOH2319           HW2      HOH2319  30.770  26.480  18.820
  236   1H    HOH2471           HW1      HOH2471  22.220  22.860  23.200
  237   2H    HOH2471           HW2      HOH2471  23.150  21.960  22.200
  238   1H    HOH2478           HW1      HOH2478  24.510  33.110  33.940
  239   2H    HOH2478           HW2      HOH2478  23.900  31.600  33.970
  240   1H    HOH2484           HW1      HOH2484  23.560  19.520  31.060
  241   2H    HOH2484           HW2      HOH2484  23.880  19.660  29.470
  242   1H    HOH2488           HW1      HOH2488  24.740  26.890  34.430
  243   2H    HOH2488           HW2      HOH2488  24.810  25.840  33.190
  244   1H    HOH2496           HW1      HOH2496  27.500  27.810  32.550
  245   2H    HOH2496           HW2      HOH2496  26.480  29.060  32.790
  246   1H    HOH2497           HW1      HOH2497  25.810  23.710  32.940
  247   2H    HOH2497           HW2      HOH2497  26.940  24.800  32.480
  248   1H    HOH2538           HW1      HOH2538  29.070  21.560  23.590
  249   2H    HOH2538           HW2      HOH2538  30.450  22.120  24.260
  250   1H    HOH2542           HW1      HOH2542  26.140  20.910  23.890
  251   2H    HOH2542           HW2      HOH2542  24.550  21.170  24.170
  252   1H    HOH2570           HW1      HOH2570  26.820  22.190  22.430
  253   2H    HOH2570           HW2      HOH2570  27.360  20.950  21.510
  254   1H    HOH2639           HW1      HOH2639  18.330  36.320  35.490
  255   2H    HOH2639           HW2      HOH2639  18.630  34.730  35.270
  256   1H    HOH3063           HW1      HOH3063  25.360  14.740  15.240
  257   2H    HOH3063           HW2      HOH3063  26.510  15.110  14.140
  258   1H    HOH3289           HW1      HOH3289  12.620  37.810  35.760
  259   2H    HOH3289           HW2      HOH3289  11.650  36.560  36.170
  260   1H    HOH3293           HW1      HOH3293  13.320  38.550  38.150
  261   2H    HOH3293           HW2      HOH3293  14.610  38.650  37.170