HEADER    OXYGEN TRANSPORT                        29-SEP-94   2HHD      2HHD   2
COMPND    HEMOGLOBIN (DEOXY) (HBA)                                      2HHD   3
SOURCE    HUMAN (HOMO SAPIENS) PLASMA                                   2HHD   4
AUTHOR    G.L.GILLILAND,I.PECHIK,C.FRONTICELLI,X.JI                     2HHD   5
REVDAT   1   26-JAN-95 2HHD    0                                        2HHD   6
JRNL        AUTH   C.FRONTICELLI,I.PECHIK,W.S.BRINIGAR,Z.GRYCZYNSKI,    2HHD   7
JRNL        AUTH 2 G.L.GILLILAND                                        2HHD   8
JRNL        TITL   OXYGEN AFFINITY MODULATION BY THE N-TERMINI OF       2HHD   9
JRNL        TITL 2 THE BETA- CHAINS IN HUMAN AND BOVINE HEMOGLOBIN      2HHD  10
JRNL        REF    TO BE PUBLISHED                                      2HHD  11
JRNL        REFN   ASTM                                           0353  2HHD  12
REMARK   1                                                              2HHD  13
REMARK   2                                                              2HHD  14
REMARK   2 RESOLUTION. 2.2  ANGSTROMS.                                  2HHD  15
REMARK   3                                                              2HHD  16
REMARK   3 REFINEMENT.                                                  2HHD  17
REMARK   3   PROGRAM                    PROLSQ                          2HHD  18
REMARK   3   AUTHORS                    KONNERT,HENDRICKSON             2HHD  19
REMARK   3   R VALUE                    0.137                           2HHD  20
REMARK   3   MEAN B VALUE               16.05  ANGSTROMS**2             2HHD  21
REMARK   3   NUMBER OF REFLECTIONS      21076                           2HHD  22
REMARK   3   RESOLUTION RANGE       6.0 - 2.2  ANGSTROMS                2HHD  23
REMARK   3   DATA CUTOFF                2.     SIGMA(F)                 2HHD  24
REMARK   3                                                              2HHD  25
REMARK   3  DATA COLLECTION.                                            2HHD  26
REMARK   3   NUMBER OF UNIQUE REFLECTIONS      27357                    2HHD  27
REMARK   3   COMPLETENESS OF DATA              93.    %                 2HHD  28
REMARK   3                                                              2HHD  29
REMARK   3  SOLVENT CONTENT (VS)               39.0   %                 2HHD  30
REMARK   3                                                              2HHD  31
REMARK   3  NUMBER OF ATOMS USED IN REFINEMENT.                         2HHD  32
REMARK   3   NUMBER OF PROTEIN ATOMS                       4384         2HHD  33
REMARK   3   NUMBER OF NUCLEIC ACID ATOMS                     0         2HHD  34
REMARK   3   NUMBER OF HETEROGEN ATOMS                      172         2HHD  35
REMARK   3   NUMBER OF SOLVENT ATOMS                        474         2HHD  36
REMARK   3                                                              2HHD  37
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF             2HHD  38
REMARK   3      SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED          2HHD  39
REMARK   3      STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE         2HHD  40
REMARK   3      WEIGHTS OF THE CORRESPONDING RESTRAINTS).               2HHD  41
REMARK   3    DISTANCE RESTRAINTS (ANGSTROMS).                          2HHD  42
REMARK   3      BOND DISTANCE                            0.016(0.020)   2HHD  43
REMARK   3      ANGLE DISTANCE                           0.038(0.036)   2HHD  44
REMARK   3      PLANAR 1-4 DISTANCE                      0.038(0.040)   2HHD  45
REMARK   3    PLANE RESTRAINT (ANGSTROMS)                0.023(0.030)   2HHD  46
REMARK   3    CHIRAL-CENTER RESTRAINT (ANGSTROMS**3)     0.190(0.200)   2HHD  47
REMARK   3    NON-BONDED CONTACT RESTRAINTS (ANGSTROMS).                2HHD  48
REMARK   3      SINGLE TORSION CONTACT                   0.195(0.300)   2HHD  49
REMARK   3      MULTIPLE TORSION CONTACT                 0.207(0.300)   2HHD  50
REMARK   3      POSSIBLE HYDROGEN BOND                   0.175(0.300)   2HHD  51
REMARK   3    CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES).         2HHD  52
REMARK   3      PLANAR                                     3.5(5.0)     2HHD  53
REMARK   3      STAGGERED                                 18.5(15.0)    2HHD  54
REMARK   3      ORTHONORMAL                               32.0(15.0)    2HHD  55
REMARK   3    ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2).       2HHD  56
REMARK   3      MAIN-CHAIN BOND                          0.787(1.000)   2HHD  57
REMARK   3      MAIN-CHAIN ANGLE                         1.310(1.500)   2HHD  58
REMARK   3      SIDE-CHAIN BOND                          1.398(1.500)   2HHD  59
REMARK   3      SIDE-CHAIN ANGLE                         2.193(2.000)   2HHD  60
REMARK   4                                                              2HHD  61
REMARK   4 COMPND                                                       2HHD  62
REMARK   5  ALPHA-BETA-ALPHA-BETA TETRAMER.                             2HHD  63
REMARK   5                                                              2HHD  64
REMARK   5 SOURCE                                                       2HHD  65
REMARK   5  PURIFIED FROM OUTDATED BLOOD OBTAINED FROM THE BLOOD        2HHD  66
REMARK   5  BANK OF THE UNIVERSITY OF MARYLAND.                         2HHD  67
REMARK   6                                                              2HHD  68
REMARK   6 CROSS REFERENCE TO SEQUENCE DATABASE                         2HHD  69
REMARK   6 SWISS-PROT ENTRY NAME       PDB ENTRY CHAIN NAME             2HHD  70
REMARK   6    HBA_HUMAN                        A                        2HHD  71
REMARK   6    HBA_HUMAN                        C                        2HHD  72
REMARK   6                                                              2HHD  73
REMARK   6 CROSS REFERENCE TO SEQUENCE DATABASE                         2HHD  74
REMARK   6 SWISS-PROT ENTRY NAME       PDB ENTRY CHAIN NAME             2HHD  75
REMARK   6    HBB_HUMAN                        B                        2HHD  76
REMARK   6    HBB_HUMAN                        D                        2HHD  77
SEQRES   1 A  141  VAL LEU SER PRO ALA ASP LYS THR ASN VAL LYS ALA ALA  2HHD  78
SEQRES   2 A  141  TRP GLY LYS VAL GLY ALA HIS ALA GLY GLU TYR GLY ALA  2HHD  79
SEQRES   3 A  141  GLU ALA LEU GLU ARG MET PHE LEU SER PHE PRO THR THR  2HHD  80
SEQRES   4 A  141  LYS THR TYR PHE PRO HIS PHE ASP LEU SER HIS GLY SER  2HHD  81
SEQRES   5 A  141  ALA GLN VAL LYS GLY HIS GLY LYS LYS VAL ALA ASP ALA  2HHD  82
SEQRES   6 A  141  LEU THR ASN ALA VAL ALA HIS VAL ASP ASP MET PRO ASN  2HHD  83
SEQRES   7 A  141  ALA LEU SER ALA LEU SER ASP LEU HIS ALA HIS LYS LEU  2HHD  84
SEQRES   8 A  141  ARG VAL ASP PRO VAL ASN PHE LYS LEU LEU SER HIS CYS  2HHD  85
SEQRES   9 A  141  LEU LEU VAL THR LEU ALA ALA HIS LEU PRO ALA GLU PHE  2HHD  86
SEQRES  10 A  141  THR PRO ALA VAL HIS ALA SER LEU ASP LYS PHE LEU ALA  2HHD  87
SEQRES  11 A  141  SER VAL SER THR VAL LEU THR SER LYS TYR ARG          2HHD  88
SEQRES   1 B  146  VAL HIS LEU THR PRO GLU GLU LYS SER ALA VAL THR ALA  2HHD  89
SEQRES   2 B  146  LEU TRP GLY LYS VAL ASN VAL ASP GLU VAL GLY GLY GLU  2HHD  90
SEQRES   3 B  146  ALA LEU GLY ARG LEU LEU VAL VAL TYR PRO TRP THR GLN  2HHD  91
SEQRES   4 B  146  ARG PHE PHE GLU SER PHE GLY ASP LEU SER THR PRO ASP  2HHD  92
SEQRES   5 B  146  ALA VAL MET GLY ASN PRO LYS VAL LYS ALA HIS GLY LYS  2HHD  93
SEQRES   6 B  146  LYS VAL LEU GLY ALA PHE SER ASP GLY LEU ALA HIS LEU  2HHD  94
SEQRES   7 B  146  ASP ASN LEU LYS GLY THR PHE ALA THR LEU SER GLU LEU  2HHD  95
SEQRES   8 B  146  HIS CYS ASP LYS LEU HIS VAL ASP PRO GLU ASN PHE ARG  2HHD  96
SEQRES   9 B  146  LEU LEU GLY ASN VAL LEU VAL CYS VAL LEU ALA HIS HIS  2HHD  97
SEQRES  10 B  146  PHE GLY LYS GLU PHE THR PRO PRO VAL GLN ALA ALA TYR  2HHD  98
SEQRES  11 B  146  GLN LYS VAL VAL ALA GLY VAL ALA ASN ALA LEU ALA HIS  2HHD  99
SEQRES  12 B  146  LYS TYR HIS                                          2HHD 100
SEQRES   1 C  141  VAL LEU SER PRO ALA ASP LYS THR ASN VAL LYS ALA ALA  2HHD 101
SEQRES   2 C  141  TRP GLY LYS VAL GLY ALA HIS ALA GLY GLU TYR GLY ALA  2HHD 102
SEQRES   3 C  141  GLU ALA LEU GLU ARG MET PHE LEU SER PHE PRO THR THR  2HHD 103
SEQRES   4 C  141  LYS THR TYR PHE PRO HIS PHE ASP LEU SER HIS GLY SER  2HHD 104
SEQRES   5 C  141  ALA GLN VAL LYS GLY HIS GLY LYS LYS VAL ALA ASP ALA  2HHD 105
SEQRES   6 C  141  LEU THR ASN ALA VAL ALA HIS VAL ASP ASP MET PRO ASN  2HHD 106
SEQRES   7 C  141  ALA LEU SER ALA LEU SER ASP LEU HIS ALA HIS LYS LEU  2HHD 107
SEQRES   8 C  141  ARG VAL ASP PRO VAL ASN PHE LYS LEU LEU SER HIS CYS  2HHD 108
SEQRES   9 C  141  LEU LEU VAL THR LEU ALA ALA HIS LEU PRO ALA GLU PHE  2HHD 109
SEQRES  10 C  141  THR PRO ALA VAL HIS ALA SER LEU ASP LYS PHE LEU ALA  2HHD 110
SEQRES  11 C  141  SER VAL SER THR VAL LEU THR SER LYS TYR ARG          2HHD 111
SEQRES   1 D  146  VAL HIS LEU THR PRO GLU GLU LYS SER ALA VAL THR ALA  2HHD 112
SEQRES   2 D  146  LEU TRP GLY LYS VAL ASN VAL ASP GLU VAL GLY GLY GLU  2HHD 113
SEQRES   3 D  146  ALA LEU GLY ARG LEU LEU VAL VAL TYR PRO TRP THR GLN  2HHD 114
SEQRES   4 D  146  ARG PHE PHE GLU SER PHE GLY ASP LEU SER THR PRO ASP  2HHD 115
SEQRES   5 D  146  ALA VAL MET GLY ASN PRO LYS VAL LYS ALA HIS GLY LYS  2HHD 116
SEQRES   6 D  146  LYS VAL LEU GLY ALA PHE SER ASP GLY LEU ALA HIS LEU  2HHD 117
SEQRES   7 D  146  ASP ASN LEU LYS GLY THR PHE ALA THR LEU SER GLU LEU  2HHD 118
SEQRES   8 D  146  HIS CYS ASP LYS LEU HIS VAL ASP PRO GLU ASN PHE ARG  2HHD 119
SEQRES   9 D  146  LEU LEU GLY ASN VAL LEU VAL CYS VAL LEU ALA HIS HIS  2HHD 120
SEQRES  10 D  146  PHE GLY LYS GLU PHE THR PRO PRO VAL GLN ALA ALA TYR  2HHD 121
SEQRES  11 D  146  GLN LYS VAL VAL ALA GLY VAL ALA ASN ALA LEU ALA HIS  2HHD 122
SEQRES  12 D  146  LYS TYR HIS                                          2HHD 123
HET    HEM  A 142      43     PROTOPORPHYRIN IX CONTAINS FE(II)         2HHD 124
HET    HEM  B 147      43     PROTOPORPHYRIN IX CONTAINS FE(II)         2HHD 125
HET    HEM  C 142      43     PROTOPORPHYRIN IX CONTAINS FE(II)         2HHD 126
HET    HEM  D 147      43     PROTOPORPHYRIN IX CONTAINS FE(II)         2HHD 127
HET    SO4      1       5     SULFATE                                   2HHD 128
HET    SO4      2       5     SULFATE                                   2HHD 129
FORMUL   5  HEM    4(C34 H32 N4 O4 FE1 ++)                              2HHD 130
FORMUL   6  SO4    2(O4 S1 --)                                          2HHD 131
FORMUL   7  HOH   *474(H2 O1)                                           2HHD 132
CRYST1   62.450   82.130   53.760  90.00  98.87  90.00 P 21          4  2HHD 133
ORIGX1      1.000000  0.000000  0.000000        0.00000                 2HHD 134
ORIGX2      0.000000  1.000000  0.000000        0.00000                 2HHD 135
ORIGX3      0.000000  0.000000  1.000000        0.00000                 2HHD 136
SCALE1      0.016013  0.000000  0.002499        0.00000                 2HHD 137
SCALE2      0.000000  0.012176  0.000000        0.00000                 2HHD 138
SCALE3      0.000000  0.000000  0.018826        0.00000                 2HHD 139