*HEADER SMS21075 *TITLE NMR STRUCTURE OF BETA3-INTEGRIN CYTOPLASMIC DOMAIN FRAGMENT *COMPND MOL_ID: 1; *COMPND 2 MOLECULE:; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 3 ORGANISM_COMMON: HUMAN; *SOURCE 4 ORGANISM_TAXID: 9606 *KEYWDS HELICAL PEPTIDE *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR K.L.WEGENER *JRNL AUTH K.L.KEELING,O.CHO,D.B.SCANLON,G.W.BOOKER,A.D.ABELL, *JRNL AUTH 2 K.L.WEGENER *JRNL TITL THE KEY POSITION: INFLUENCE OF STAPLE LOCATION ON *JRNL TITL 2 CONSTRAINED PEPTIDE CONFORMATION AND BINDING *JRNL REF ORG. BIOMOL. 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and resid 725 and name HG1) (segid " A" and resid 725 and name HB2) 2.811 0.988 0.988 weight 1.000 ! spec=Expt_6, no=307, id=197, vol=3.260008e-02 assign (segid " A" and resid 725 and name HG2) (segid " A" and resid 725 and name HB2) 2.967 1.101 1.101 weight 1.000 ! spec=Expt_6, no=308, id=198, vol=2.301896e-02 assign (segid " A" and resid 733 and name HG2) (segid " A" and resid 733 and name HB1) 2.659 0.884 0.884 weight 1.000 ! spec=Expt_6, no=310, id=200, vol=4.493238e-02 assign (segid " A" and resid 723 and name HB2) (segid " A" and resid 726 and name HB2) 3.046 1.159 1.159 weight 1.000 ! spec=Expt_6, no=311, id=201, vol=1.939082e-02 assign (segid " A" and resid 732 and name HA) (segid " A" and resid 731 and name HG1) 2.389 0.714 0.714 weight 1.000 ! spec=Expt_6, no=323, id=207, vol=8.317381e-02 assign (segid " A" and resid 730 and name HA) (segid " A" and resid 733 and name HB1) 3.192 1.274 1.274 weight 1.000 ! spec=Expt_6, no=330, id=210, vol=1.486184e-02 assign (segid " A" and resid 733 and name HN) (segid " A" and resid 733 and name HB2) 2.689 0.904 0.904 weight 1.000 ! spec=Expt_6, no=345, id=218, vol=4.109786e-02 assign (segid " A" and resid 725 and name HB1) (segid " A" and resid 726 and name HN) 2.689 0.904 0.904 weight 1.000 ! spec=Expt_6, no=356, id=227, vol=4.266434e-02 assign (segid " A" and resid 727 and name HN) (segid " A" and resid 726 and name HB2) 2.549 0.812 0.812 weight 1.000 ! spec=Expt_6, no=359, id=228, vol=4.881525e-02 assign (segid " A" and resid 724 and name HZ1) (segid " A" and resid 724 and name HG2) 3.096 1.198 1.198 weight 1.000 ! spec=Expt_6, no=373, id=229, vol=1.676671e-02 assign (segid " A" and resid 725 and name HN) (segid " A" and resid 724 and name HB1) 2.582 0.834 0.834 weight 1.000 ! spec=Expt_6, no=377, id=231, vol=4.455021e-02 assign (segid " A" and resid 733 and name HB2) (segid " A" and resid 730 and name HA) 2.942 1.082 1.082 weight 1.000 ! spec=Expt_6, no=383, id=233, vol=2.346974e-02 assign (segid " A" and resid 734 and name HN) (segid " A" and resid 733 and name HB2) 2.777 0.964 0.964 weight 1.000 ! spec=Expt_6, no=386, id=235, vol=3.155354e-02 assign (segid " A" and resid 733 and name HB2) (segid " A" and resid 733 and name HA) 2.438 0.743 0.743 weight 1.000 ! spec=Expt_6, no=388, id=237, vol=7.534488e-02 assign (segid " A" and resid 728 and name HB2) (segid " A" and resid 725 and name HA) 2.898 1.050 1.050 weight 1.000 ! spec=Expt_6, no=395, id=240, vol=2.412830e-02 assign (segid " A" and resid 727 and name HB1) (segid " A" and resid 724 and name HA) 2.502 0.782 0.782 weight 1.000 ! spec=Expt_6, no=399, id=241, vol=6.089152e-02 assign (segid " A" and resid 730 and name HB1) (segid " A" and resid 727 and name HA) 2.888 1.042 1.042 weight 1.000 ! spec=Expt_6, no=405, id=242, vol=2.465940e-02 assign (segid " A" and resid 726 and name HG1) (segid " A" and resid 726 and name HA) 3.038 1.153 1.153 weight 1.000 ! spec=Expt_6, no=408, id=244, vol=2.005736e-02 assign (segid " A" and resid 724 and name HA) (segid " A" and resid 724 and name HB2) 2.419 0.731 0.731 weight 1.000 ! spec=Expt_6, no=409, id=245, vol=7.622490e-02 assign (segid " A" and resid 735 and name HA) (segid " A" and resid 735 and name HB2) 2.164 0.585 0.585 weight 1.000 ! spec=Expt_6, no=412, id=248, vol=1.499858e-01 or (segid " A" and resid 735 and name HA) (segid " A" and resid 735 and name HB1) or (segid " A" and resid 735 and name HA) (segid " A" and resid 735 and name HB3) assign (segid " A" and resid 737 and name HA) (segid " A" and resid 737 and name HB2) 2.214 0.613 0.613 weight 1.000 ! spec=Expt_6, no=413, id=249, vol=1.275585e-01 or (segid " A" and resid 737 and name HA) (segid " A" and resid 737 and name HB1) or (segid " A" and resid 737 and name HA) (segid " A" and resid 737 and name HB3) assign (segid " A" and resid 734 and name HA) (segid " A" and resid 737 and name HB2) 2.782 0.967 0.967 weight 1.000 ! spec=Expt_6, no=414, id=250, vol=3.127399e-02 or (segid " A" and resid 734 and name HA) (segid " A" and resid 737 and name HB1) or (segid " A" and resid 734 and name HA) (segid " A" and resid 737 and name HB3) assign (segid " A" and resid 724 and name HG1) (segid " A" and resid 725 and name HA) 3.104 1.205 1.205 weight 1.000 ! spec=Expt_6, no=415, id=251, vol=1.606671e-02 assign (segid " A" and resid 724 and name HA) (segid " A" and resid 724 and name HG1) 2.891 1.044 1.044 weight 1.000 ! spec=Expt_6, no=418, id=252, vol=2.599461e-02 assign (segid " A" and resid 725 and name HA) (segid " A" and resid 725 and name HB2) 2.536 0.804 0.804 weight 1.000 ! spec=Expt_6, no=420, id=254, vol=5.956902e-02 assign (segid " A" and resid 731 and name HA) (segid " A" and resid 734 and name HG1) 2.732 0.933 0.933 weight 1.000 ! spec=Expt_6, no=422, id=256, vol=3.637568e-02 assign (segid " A" and resid 724 and name HE1) (segid " A" and resid 724 and name HG1) 3.191 1.272 1.272 weight 1.000 ! spec=Expt_6, no=426, id=260, vol=1.468106e-02 assign (segid " A" and resid 732 and name HA) (segid " A" and resid 732 and name HN) 2.372 0.703 0.703 weight 1.000 ! spec=Expt_6, no=438, id=269, vol=8.207076e-02 assign (segid " A" and resid 739 and name HD1) (segid " A" and resid 739 and name HE1) 2.562 0.820 0.820 weight 1.000 ! spec=Expt_6, no=463, id=284, vol=3.764065e-02 assign (segid " A" and resid 733 and name HN) (segid " A" and resid 735 and name HN) 3.042 1.157 1.157 weight 1.000 ! spec=Expt_6, no=470, id=285, vol=1.769080e-02 assign (segid " A" and resid 730 and name HN) (segid " A" and resid 730 and name HD1) 2.812 0.989 0.989 weight 1.000 ! spec=Expt_6, no=476, id=286, vol=2.891644e-02 or (segid " A" and resid 730 and name HN) (segid " A" and resid 730 and name HD2) assign (segid " A" and resid 730 and name HB1) (segid " A" and resid 730 and name HA) 2.597 0.843 0.843 weight 1.000 ! spec=Expt_6, no=486, id=291, vol=5.089401e-02 assign (segid " A" and resid 730 and name HB2) (segid " A" and resid 730 and name HA) 2.475 0.766 0.766 weight 1.000 ! spec=Expt_6, no=487, id=292, vol=6.263816e-02 assign (segid " A" and resid 728 and name HB1) (segid " A" and resid 728 and name HA) 2.696 0.909 0.909 weight 1.000 ! spec=Expt_6, no=489, id=293, vol=3.651453e-02 assign (segid " A" and resid 728 and name HB2) (segid " A" and resid 728 and name HA) 2.991 1.118 1.118 weight 1.000 ! spec=Expt_6, no=490, id=294, vol=1.952404e-02 assign (segid " A" and resid 730 and name HD1) (segid " A" and resid 727 and name HB2) 2.244 0.630 0.630 weight 1.000 ! spec=Expt_6, no=509, id=304, vol=1.163940e-01 or (segid " A" and resid 730 and name HD2) (segid " A" and resid 727 and name HB2) assign (segid " A" and resid 727 and name HA) (segid " A" and resid 727 and name HB2) 2.359 0.696 0.696 weight 1.000 ! spec=Expt_6, no=513, id=307, vol=9.119653e-02 assign (segid " A" and resid 728 and name HB1) (segid " A" and resid 724 and name HZ1) 2.457 0.755 0.755 weight 1.000 ! spec=Expt_6, no=531, id=314, vol=5.690902e-02 assign (segid " A" and resid 730 and name HA) (segid " A" and resid 733 and name HN) 3.148 1.239 1.239 weight 1.000 ! spec=Expt_6, no=545, id=322, vol=1.543387e-02 assign (segid " A" and resid 725 and name HN) (segid " A" and resid 724 and name HN) 3.017 1.138 1.138 weight 1.000 ! spec=Expt_6, no=549, id=324, vol=1.766027e-02 assign (segid " A" and resid 736 and name HN) (segid " A" and resid 735 and name HN) 2.292 0.657 0.657 weight 1.000 ! spec=Expt_6, no=550, id=325, vol=1.087801e-01 assign (segid " A" and resid 728 and name HA) (segid " A" and resid 729 and name HN) 2.952 1.089 1.089 weight 1.000 ! spec=Expt_6, no=554, id=328, vol=2.440807e-02 assign (segid " A" and resid 727 and name HA) (segid " A" and resid 730 and name HB2) 3.093 1.196 1.196 weight 1.000 ! spec=Expt_6, no=566, id=332, vol=1.717253e-02 assign (segid " A" and resid 730 and name HD1) (segid " A" and resid 731 and name HN) 3.334 1.390 1.390 weight 1.000 ! spec=Expt_6, no=572, id=336, vol=9.130085e-03 or (segid " A" and resid 730 and name HD2) (segid " A" and resid 731 and name HN) assign (segid " A" and resid 724 and name HZ1) (segid " A" and resid 728 and name HN) 3.340 1.395 1.395 weight 1.000 ! spec=Expt_6, no=573, id=337, vol=9.603628e-03 assign (segid " A" and resid 728 and name HN) (segid " A" and resid 727 and name HD1) 3.247 1.318 1.318 weight 1.000 ! spec=Expt_6, no=575, id=339, vol=1.274575e-02 or (segid " A" and resid 728 and name HN) (segid " A" and resid 727 and name HD2) assign (segid " A" and resid 727 and name HN) (segid " A" and resid 727 and name HD1) 3.156 1.245 1.245 weight 1.000 ! spec=Expt_6, no=576, id=340, vol=1.563570e-02 or (segid " A" and resid 727 and name HN) (segid " A" and resid 727 and name HD2) assign (segid " A" and resid 728 and name HA) (segid " A" and resid 731 and name HN) 3.235 1.308 1.308 weight 1.000 ! spec=Expt_6, no=577, id=341, vol=1.162671e-02 assign (segid " A" and resid 728 and name HA) (segid " A" and resid 727 and name HD1) 3.394 1.440 1.440 weight 1.000 ! spec=Expt_6, no=578, id=342, vol=9.266802e-03 or (segid " A" and resid 728 and name HA) (segid " A" and resid 727 and name HD2) assign (segid " A" and resid 724 and name HA) (segid " A" and resid 728 and name HN) 3.301 1.362 1.362 weight 1.000 ! spec=Expt_6, no=580, id=344, vol=1.043980e-02 assign (segid " A" and resid 731 and name HA) (segid " A" and resid 730 and name HD1) 3.467 1.502 1.502 weight 1.000 ! spec=Expt_6, no=586, id=349, vol=7.695904e-03 or (segid " A" and resid 731 and name HA) (segid " A" and resid 730 and name HD2) assign (segid " A" and resid 724 and name HG1) (segid " A" and resid 725 and name HN) 3.245 1.316 1.316 weight 1.000 ! spec=Expt_6, no=606, id=364, vol=1.127076e-02 assign (segid " A" and resid 725 and name HG2) (segid " A" and resid 725 and name HN) 3.374 1.423 1.423 weight 1.000 ! spec=Expt_6, no=607, id=365, vol=8.923145e-03 assign (segid " A" and resid 731 and name HG1) (segid " A" and resid 734 and name HE) 3.417 1.459 1.459 weight 1.000 ! spec=Expt_6, no=614, id=369, vol=9.458191e-03 assign (segid " A" and resid 729 and name HG2) (segid " A" and resid 729 and name HN) 3.378 1.426 1.426 weight 1.000 ! spec=Expt_6, no=615, id=370, vol=9.410276e-03 assign (segid " A" and resid 729 and name HG1) (segid " A" and resid 729 and name HN) 3.514 1.543 1.543 weight 1.000 ! spec=Expt_6, no=616, id=371, vol=7.204029e-03 assign (segid " A" and resid 734 and name HG2) (segid " A" and resid 734 and name HA) 2.873 1.032 1.032 weight 1.000 ! spec=Expt_6, no=620, id=374, vol=2.914699e-02 assign (segid " A" and resid 726 and name HB2) (segid " A" and resid 723 and name HB1) 3.348 1.401 1.401 weight 1.000 ! spec=Expt_6, no=623, id=376, vol=1.015565e-02 *FILE BLACA_ambig_NOEs.tbl assign (segid " A" and resid 726 and name HA) (segid " A" and resid 729 and name HN) 3.013 1.135 1.135 weight 1.000 ! spec=Expt_6, no=13, id=12, vol=1.805066e-02 or (segid " A" and resid 725 and name HA) (segid " A" and resid 729 and name HN) assign (segid " A" and resid 731 and name HB1) (segid " A" and resid 731 and name HN) 2.168 0.588 0.588 weight 1.000 ! spec=Expt_6, no=25, id=22, vol=1.335325e-01 or (segid " A" and resid 731 and name HB2) (segid " A" and resid 731 and name HN) assign (segid " A" and resid 726 and name HA) (segid " A" and resid 726 and name HN) 2.433 0.740 0.740 weight 1.000 ! spec=Expt_6, no=33, id=30, vol=6.681778e-02 or (segid " A" and resid 725 and name HA) (segid " A" and resid 726 and name HN) assign (segid " A" and resid 724 and name HA) (segid " A" and resid 725 and name HN) 2.768 0.957 0.957 weight 1.000 ! spec=Expt_6, no=38, id=35, vol=2.997818e-02 or (segid " A" and resid 729 and name HA) (segid " A" and resid 731 and name HN) assign (segid " A" and resid 734 and name HA) (segid " A" and resid 734 and name HN) 2.350 0.690 0.690 weight 1.000 ! spec=Expt_6, no=44, id=41, vol=8.196783e-02 or (segid " A" and resid 733 and name HA) (segid " A" and resid 734 and name HN) assign (segid " A" and resid 736 and name HA) (segid " A" and resid 736 and name HN) 2.266 0.642 0.642 weight 1.000 ! spec=Expt_6, no=78, id=68, vol=1.040016e-01 or (segid " A" and resid 736 and name HA) (segid " A" and resid 737 and name HN) or (segid " A" and resid 733 and name HA) (segid " A" and resid 736 and name HN) assign (segid " A" and resid 737 and name HA) (segid " A" and resid 738 and name HN) 2.311 0.668 0.668 weight 1.000 ! spec=Expt_6, no=79, id=69, vol=9.411453e-02 or (segid " A" and resid 737 and name HA) (segid " A" and resid 737 and name HN) assign (segid " A" and resid 738 and name HA) (segid " A" and resid 738 and name HN) 2.446 0.748 0.748 weight 1.000 ! spec=Expt_6, no=80, id=70, vol=6.940382e-02 or (segid " A" and resid 738 and name HA) (segid " A" and resid 739 and name HN) assign (segid " A" and resid 729 and name HB1) (segid " A" and resid 729 and name HN) 2.189 0.599 0.599 weight 1.000 ! spec=Expt_6, no=93, id=74, vol=1.211607e-01 or (segid " A" and resid 729 and name HB2) (segid " A" and resid 729 and name HN) assign (segid " A" and resid 729 and name HB2) (segid " A" and resid 730 and name HN) 2.464 0.759 0.759 weight 1.000 ! spec=Expt_6, no=98, id=76, vol=6.150716e-02 or (segid " A" and resid 729 and name HB1) (segid " A" and resid 730 and name HN) assign (segid " A" and resid 732 and name HB2) (segid " A" and resid 732 and name HA) 2.274 0.647 0.647 weight 1.000 ! spec=Expt_6, no=111, id=83, vol=1.082499e-01 or (segid " A" and resid 732 and name HB1) (segid " A" and resid 732 and name HA) assign (segid " A" and resid 726 and name HG2) (segid " A" and resid 726 and name HA) 2.758 0.950 0.950 weight 1.000 ! spec=Expt_6, no=113, id=85, vol=3.537734e-02 or (segid " A" and resid 732 and name HG1) (segid " A" and resid 732 and name HA) assign (segid " A" and resid 732 and name HB2) (segid " A" and resid 729 and name HA) 2.605 0.849 0.849 weight 1.000 ! spec=Expt_6, no=116, id=86, vol=4.678008e-02 or (segid " A" and resid 732 and name HB1) (segid " A" and resid 729 and name HA) assign (segid " A" and resid 732 and name HB2) (segid " A" and resid 732 and name HN) 2.111 0.557 0.557 weight 1.000 ! spec=Expt_6, no=117, id=87, vol=1.642701e-01 or (segid " A" and resid 732 and name HB1) (segid " A" and resid 732 and name HN) assign (segid " A" and resid 731 and name HB2) (segid " A" and resid 732 and name HN) 2.620 0.858 0.858 weight 1.000 ! spec=Expt_6, no=120, id=88, vol=4.596165e-02 or (segid " A" and resid 731 and name HB1) (segid " A" and resid 732 and name HN) assign (segid " A" and resid 734 and name HB1) (segid " A" and resid 734 and name HN) 2.297 0.660 0.660 weight 1.000 ! spec=Expt_6, no=135, id=96, vol=9.359119e-02 or (segid " A" and resid 734 and name HB2) (segid " A" and resid 734 and name HN) assign (segid " A" and resid 734 and name HD1) (segid " A" and resid 734 and name HE) 2.903 1.054 1.054 weight 1.000 ! spec=Expt_6, no=138, id=99, vol=2.516673e-02 or (segid " A" and resid 734 and name HD2) (segid " A" and resid 734 and name HE) assign (segid " A" and resid 734 and name HB1) (segid " A" and resid 734 and name HD2) 2.706 0.915 0.915 weight 1.000 ! spec=Expt_6, no=141, id=100, vol=3.934671e-02 or (segid " A" and resid 734 and name HB1) (segid " A" and resid 734 and name HD1) or (segid " A" and resid 734 and name HB2) (segid " A" and resid 734 and name HD2) or (segid " A" and resid 734 and name HB2) (segid " A" and resid 734 and name HD1) assign (segid " A" and resid 734 and name HG2) (segid " A" and resid 734 and name HD2) 2.661 0.885 0.885 weight 1.000 ! spec=Expt_6, no=142, id=101, vol=4.276976e-02 or (segid " A" and resid 734 and name HG2) (segid " A" and resid 734 and name HD1) assign (segid " A" and resid 734 and name HG1) (segid " A" and resid 734 and name HD2) 2.643 0.873 0.873 weight 1.000 ! spec=Expt_6, no=143, id=102, vol=4.447358e-02 or (segid " A" and resid 734 and name HG1) (segid " A" and resid 734 and name HD1) assign (segid " A" and resid 734 and name HB2) (segid " A" and resid 735 and name HN) 2.658 0.883 0.883 weight 1.000 ! spec=Expt_6, no=144, id=103, vol=3.952655e-02 or (segid " A" and resid 734 and name HB1) (segid " A" and resid 735 and name HN) assign (segid " A" and resid 737 and name HB2) (segid " A" and resid 737 and name HN) 2.229 0.621 0.621 weight 1.000 ! spec=Expt_6, no=152, id=108, vol=1.106390e-01 or (segid " A" and resid 737 and name HB1) (segid " A" and resid 737 and name HN) or (segid " A" and resid 737 and name HB3) (segid " A" and resid 737 and name HN) or (segid " A" and resid 737 and name HB2) (segid " A" and resid 738 and name HN) or (segid " A" and resid 737 and name HB1) (segid " A" and resid 738 and name HN) or (segid " A" and resid 737 and name HB3) (segid " A" and resid 738 and name HN) assign (segid " A" and resid 736 and name HB2) (segid " A" and resid 736 and name HA) 2.251 0.633 0.633 weight 1.000 ! spec=Expt_6, no=154, id=110, vol=1.140827e-01 or (segid " A" and resid 736 and name HB1) (segid " A" and resid 736 and name HA) assign (segid " A" and resid 736 and name HB2) (segid " A" and resid 736 and name HD2) 2.702 0.913 0.913 weight 1.000 ! spec=Expt_6, no=156, id=112, vol=3.839304e-02 or (segid " A" and resid 736 and name HB1) (segid " A" and resid 736 and name HD2) or (segid " A" and resid 736 and name HB1) (segid " A" and resid 736 and name HD1) assign (segid " A" and resid 736 and name HG2) (segid " A" and resid 736 and name HD1) 2.822 0.995 0.995 weight 1.000 ! spec=Expt_6, no=157, id=113, vol=2.968912e-02 or (segid " A" and resid 736 and name HG2) (segid " A" and resid 736 and name HD2) assign (segid " A" and resid 736 and name HG1) (segid " A" and resid 736 and name HD2) 2.780 0.966 0.966 weight 1.000 ! spec=Expt_6, no=158, id=114, vol=3.313415e-02 or (segid " A" and resid 736 and name HG1) (segid " A" and resid 736 and name HD1) assign (segid " A" and resid 736 and name HB2) (segid " A" and resid 736 and name HN) 2.306 0.665 0.665 weight 1.000 ! spec=Expt_6, no=159, id=115, vol=9.511581e-02 or (segid " A" and resid 736 and name HB1) (segid " A" and resid 736 and name HN) assign (segid " A" and resid 738 and name HB2) (segid " A" and resid 738 and name HN) 2.436 0.742 0.742 weight 1.000 ! spec=Expt_6, no=162, id=118, vol=6.774858e-02 or (segid " A" and resid 738 and name HB1) (segid " A" and resid 738 and name HN) or (segid " A" and resid 738 and name HB1) (segid " A" and resid 739 and name HN) assign (segid " A" and resid 727 and name HB2) (segid " A" and resid 727 and name HD1) 2.097 0.550 0.550 weight 1.000 ! spec=Expt_6, no=180, id=128, vol=1.692224e-01 or (segid " A" and resid 727 and name HB2) (segid " A" and resid 727 and name HD2) or (segid " A" and resid 727 and name HB1) (segid " A" and resid 727 and name HD1) or (segid " A" and resid 727 and name HB1) (segid " A" and resid 727 and name HD2) assign (segid " A" and resid 725 and name HD2) (segid " A" and resid 725 and name HA) 3.002 1.127 1.127 weight 1.000 ! spec=Expt_6, no=205, id=131, vol=2.155623e-02 or (segid " A" and resid 725 and name HD1) (segid " A" and resid 725 and name HA) assign (segid " A" and resid 724 and name HD2) (segid " A" and resid 724 and name HE2) 2.564 0.822 0.822 weight 1.000 ! spec=Expt_6, no=217, id=139, vol=5.306703e-02 or (segid " A" and resid 724 and name HD1) (segid " A" and resid 724 and name HE2) assign (segid " A" and resid 734 and name HA) (segid " A" and resid 734 and name HG1) 2.861 1.023 1.023 weight 1.000 ! spec=Expt_6, no=260, id=158, vol=2.808447e-02 or (segid " A" and resid 731 and name HA) (segid " A" and resid 734 and name HG1) assign (segid " A" and resid 738 and name HG2) (segid " A" and resid 738 and name HD1) 2.810 0.987 0.987 weight 1.000 ! spec=Expt_6, no=277, id=174, vol=3.057208e-02 or (segid " A" and resid 738 and name HG2) (segid " A" and resid 738 and name HD2) assign (segid " A" and resid 738 and name HG2) (segid " A" and resid 738 and name HB1) 2.798 0.979 0.979 weight 1.000 ! spec=Expt_6, no=278, id=175, vol=3.161738e-02 or (segid " A" and resid 738 and name HG2) (segid " A" and resid 738 and name HB2) assign (segid " A" and resid 724 and name HD1) (segid " A" and resid 724 and name HG1) 2.014 0.507 0.507 weight 1.000 ! spec=Expt_6, no=281, id=178, vol=2.463996e-01 or (segid " A" and resid 724 and name HD2) (segid " A" and resid 724 and name HG1) assign (segid " A" and resid 738 and name HG1) (segid " A" and resid 738 and name HB2) 2.043 0.522 0.522 weight 1.000 ! spec=Expt_6, no=286, id=180, vol=2.214918e-01 or (segid " A" and resid 738 and name HG1) (segid " A" and resid 738 and name HB1) assign (segid " A" and resid 729 and name HB2) (segid " A" and resid 729 and name HG1) 2.546 0.810 0.810 weight 1.000 ! spec=Expt_6, no=288, id=182, vol=5.487838e-02 or (segid " A" and resid 729 and name HB1) (segid " A" and resid 729 and name HG1) assign (segid " A" and resid 738 and name HB2) (segid " A" and resid 738 and name HA) 2.459 0.756 0.756 weight 1.000 ! spec=Expt_6, no=295, id=187, vol=7.141209e-02 or (segid " A" and resid 738 and name HB1) (segid " A" and resid 738 and name HA) assign (segid " A" and resid 724 and name HE1) (segid " A" and resid 724 and name HD1) 2.598 0.844 0.844 weight 1.000 ! spec=Expt_6, no=299, id=190, vol=5.027215e-02 or (segid " A" and resid 724 and name HE1) (segid " A" and resid 724 and name HD2) assign (segid " A" and resid 732 and name HG2) (segid " A" and resid 732 and name HB1) 2.353 0.692 0.692 weight 1.000 ! spec=Expt_6, no=309, id=199, vol=8.831095e-02 or (segid " A" and resid 732 and name HG2) (segid " A" and resid 732 and name HB2) assign (segid " A" and resid 726 and name HA) (segid " A" and resid 726 and name HB1) 2.282 0.651 0.651 weight 1.000 ! spec=Expt_6, no=324, id=208, vol=1.105621e-01 or (segid " A" and resid 726 and name HA) (segid " A" and resid 726 and name HB2) assign (segid " A" and resid 733 and name HN) (segid " A" and resid 732 and name HB2) 2.231 0.622 0.622 weight 1.000 ! spec=Expt_6, no=341, id=214, vol=1.244386e-01 or (segid " A" and resid 733 and name HN) (segid " A" and resid 732 and name HB1) or (segid " A" and resid 732 and name HB2) (segid " A" and resid 732 and name HN) or (segid " A" and resid 732 and name HB1) (segid " A" and resid 732 and name HN) assign (segid " A" and resid 724 and name HZ1) (segid " A" and resid 724 and name HD1) 2.760 0.952 0.952 weight 1.000 ! spec=Expt_6, no=375, id=230, vol=3.343564e-02 or (segid " A" and resid 724 and name HZ1) (segid " A" and resid 724 and name HD2) assign (segid " A" and resid 728 and name HA) (segid " A" and resid 731 and name HB1) 2.724 0.928 0.928 weight 1.000 ! spec=Expt_6, no=385, id=234, vol=3.570871e-02 or (segid " A" and resid 728 and name HA) (segid " A" and resid 731 and name HB2) assign (segid " A" and resid 733 and name HN) (segid " A" and resid 733 and name HB2) 2.235 0.624 0.624 weight 1.000 ! spec=Expt_6, no=387, id=236, vol=1.220535e-01 or (segid " A" and resid 733 and name HN) (segid " A" and resid 732 and name HB2) or (segid " A" and resid 733 and name HN) (segid " A" and resid 732 and name HB1) assign (segid " A" and resid 734 and name HD2) (segid " A" and resid 734 and name HA) 3.094 1.196 1.196 weight 1.000 ! spec=Expt_6, no=393, id=239, vol=1.775416e-02 or (segid " A" and resid 734 and name HD1) (segid " A" and resid 734 and name HA) assign (segid " A" and resid 736 and name HD2) (segid " A" and resid 736 and name HA) 3.165 1.252 1.252 weight 1.000 ! spec=Expt_6, no=407, id=243, vol=1.480819e-02 or (segid " A" and resid 736 and name HD1) (segid " A" and resid 736 and name HA) assign (segid " A" and resid 729 and name HA) (segid " A" and resid 729 and name HB2) 2.190 0.599 0.599 weight 1.000 ! spec=Expt_6, no=410, id=246, vol=1.362977e-01 or (segid " A" and resid 729 and name HA) (segid " A" and resid 729 and name HB1) assign (segid " A" and resid 724 and name HA) (segid " A" and resid 724 and name HD2) 2.309 0.666 0.666 weight 1.000 ! spec=Expt_6, no=411, id=247, vol=1.001221e-01 or (segid " A" and resid 724 and name HA) (segid " A" and resid 724 and name HD1) assign (segid " A" and resid 725 and name HA) (segid " A" and resid 725 and name HB1) 2.316 0.671 0.671 weight 1.000 ! spec=Expt_6, no=419, id=253, vol=9.381361e-02 or (segid " A" and resid 726 and name HA) (segid " A" and resid 729 and name HB1) or (segid " A" and resid 726 and name HA) (segid " A" and resid 729 and name HB2) assign (segid " A" and resid 731 and name HA) (segid " A" and resid 731 and name HB2) 2.283 0.651 0.651 weight 1.000 ! spec=Expt_6, no=421, id=255, vol=1.000440e-01 or (segid " A" and resid 731 and name HA) (segid " A" and resid 731 and name HB1) assign (segid " A" and resid 734 and name HA) (segid " A" and resid 734 and name HB1) 2.279 0.649 0.649 weight 1.000 ! spec=Expt_6, no=423, id=257, vol=1.028882e-01 or (segid " A" and resid 734 and name HA) (segid " A" and resid 734 and name HB2) assign (segid " A" and resid 733 and name HG1) (segid " A" and resid 733 and name HN) 3.079 1.185 1.185 weight 1.000 ! spec=Expt_6, no=536, id=319, vol=1.803456e-02 or (segid " A" and resid 732 and name HG1) (segid " A" and resid 732 and name HN) assign (segid " A" and resid 732 and name HG2) (segid " A" and resid 732 and name HN) 2.981 1.111 1.111 weight 1.000 ! spec=Expt_6, no=537, id=320, vol=2.231706e-02 or (segid " A" and resid 733 and name HG2) (segid " A" and resid 733 and name HN) assign (segid " A" and resid 735 and name HA) (segid " A" and resid 736 and name HN) 2.306 0.665 0.665 weight 1.000 ! spec=Expt_6, no=551, id=326, vol=9.683905e-02 or (segid " A" and resid 735 and name HA) (segid " A" and resid 738 and name HN) assign (segid " A" and resid 729 and name HB2) (segid " A" and resid 729 and name HG2) 2.398 0.719 0.719 weight 1.000 ! spec=Expt_6, no=561, id=330, vol=8.031760e-02 or (segid " A" and resid 729 and name HB1) (segid " A" and resid 729 and name HG2) or (segid " A" and resid 725 and name HB1) (segid " A" and resid 725 and name HG2) assign (segid " A" and resid 724 and name HD1) (segid " A" and resid 724 and name HB2) 2.501 0.782 0.782 weight 1.000 ! spec=Expt_6, no=562, id=331, vol=6.549049e-02 or (segid " A" and resid 724 and name HD2) (segid " A" and resid 724 and name HB2) assign (segid " A" and resid 724 and name HZ1) (segid " A" and resid 728 and name HA) 3.004 1.128 1.128 weight 1.000 ! spec=Expt_6, no=570, id=334, vol=2.021250e-02 or (segid " A" and resid 732 and name HN) (segid " A" and resid 728 and name HA) assign (segid " A" and resid 724 and name HD2) (segid " A" and resid 727 and name HD1) 3.248 1.319 1.319 weight 1.000 ! spec=Expt_6, no=571, id=335, vol=1.245227e-02 or (segid " A" and resid 724 and name HD2) (segid " A" and resid 727 and name HD2) or (segid " A" and resid 724 and name HD1) (segid " A" and resid 727 and name HD1) or (segid " A" and resid 724 and name HD1) (segid " A" and resid 727 and name HD2) assign (segid " A" and resid 731 and name HB1) (segid " A" and resid 727 and name HD1) 3.284 1.348 1.348 weight 1.000 ! spec=Expt_6, no=582, id=346, vol=1.141481e-02 or (segid " A" and resid 731 and name HB1) (segid " A" and resid 727 and name HD2) or (segid " A" and resid 731 and name HB2) (segid " A" and resid 730 and name HD1) or (segid " A" and resid 731 and name HB2) (segid " A" and resid 730 and name HD2) or (segid " A" and resid 731 and name HB2) (segid " A" and resid 727 and name HD1) or (segid " A" and resid 731 and name HB2) (segid " A" and resid 727 and name HD2) assign (segid " A" and resid 731 and name HG2) (segid " A" and resid 727 and name HD1) 3.297 1.359 1.359 weight 1.000 ! spec=Expt_6, no=583, id=347, vol=1.252336e-02 or (segid " A" and resid 731 and name HG2) (segid " A" and resid 727 and name HD2) or (segid " A" and resid 731 and name HG2) (segid " A" and resid 730 and name HD1) or (segid " A" and resid 731 and name HG2) (segid " A" and resid 730 and name HD2) assign (segid " A" and resid 724 and name HD2) (segid " A" and resid 727 and name HB1) 3.154 1.244 1.244 weight 1.000 ! spec=Expt_6, no=588, id=350, vol=1.598660e-02 or (segid " A" and resid 724 and name HD1) (segid " A" and resid 727 and name HB1) assign (segid " A" and resid 724 and name HD2) (segid " A" and resid 725 and name HN) 3.366 1.417 1.417 weight 1.000 ! spec=Expt_6, no=608, id=366, vol=9.254410e-03 or (segid " A" and resid 724 and name HD1) (segid " A" and resid 725 and name HN) assign (segid " A" and resid 723 and name HB1) (segid " A" and resid 725 and name HN) 3.391 1.437 1.437 weight 1.000 ! spec=Expt_6, no=609, id=367, vol=9.082607e-03 or (segid " A" and resid 728 and name HB2) (segid " A" and resid 725 and name HN) assign (segid " A" and resid 731 and name HG2) (segid " A" and resid 727 and name HE1) 3.386 1.434 1.434 weight 1.000 ! spec=Expt_6, no=613, id=368, vol=9.593888e-03 or (segid " A" and resid 731 and name HG2) (segid " A" and resid 727 and name HE2) or (segid " A" and resid 731 and name HG2) (segid " A" and resid 734 and name HE) assign (segid " A" and resid 738 and name HG1) (segid " A" and resid 739 and name HN) 3.520 1.548 1.548 weight 1.000 ! spec=Expt_6, no=618, id=372, vol=7.495426e-03 or (segid " A" and resid 738 and name HG1) (segid " A" and resid 738 and name HN) assign (segid " A" and resid 724 and name HD2) (segid " A" and resid 724 and name HN) 3.316 1.374 1.374 weight 1.000 ! spec=Expt_6, no=619, id=373, vol=1.015884e-02 or (segid " A" and resid 724 and name HD1) (segid " A" and resid 724 and name HN) *FILE BLACA_scalar_restraints.tbl assign (resid 730 and name C ) (resid 731 and name N ) (resid 731 and name CA) (resid 731 and name C ) 5.238 2 assign (resid 731 and name C ) (resid 732 and name N ) (resid 732 and name CA) (resid 732 and name C ) 5.28 2 assign (resid 733 and name C ) (resid 734 and name N ) (resid 734 and name CA) (resid 734 and name C ) 5.43 2 assign (resid 727 and name C ) (resid 728 and name N ) (resid 728 and name CA) (resid 728 and name C ) 4.482 2 assign (resid 726 and name C ) (resid 727 and name N ) (resid 727 and name CA) (resid 727 and name C ) 4.782 2 assign (resid 725 and name C ) (resid 726 and name N ) (resid 726 and name CA) (resid 726 and name C ) 6.18 2 assign (resid 724 and name C ) (resid 725 and name N ) (resid 725 and name CA) (resid 725 and name C ) 4.182 2 assign (resid 723 and name C ) (resid 724 and name N ) (resid 724 and name CA) (resid 724 and name C ) 3.306 2 assign (resid 728 and name C ) (resid 729 and name N ) (resid 729 and name CA) (resid 729 and name C ) 5.628 2 assign (resid 729 and name C ) (resid 730 and name N ) (resid 730 and name CA) (resid 730 and name C ) 5.286 2 assign (resid 732 and name C ) (resid 733 and name N ) (resid 733 and name CA) (resid 733 and name C ) 5.568 2 assign (resid 733 and name C ) (resid 735 and name N ) (resid 734 and name CA) (resid 735 and name C ) 5.418 2 *FILE BLACA_Hbond_restraints.tbl !assign (resid 725 and name HN ) !(resid 722 and name O ) 1.80 0.00 0.50 !assign (resid 725 and name N ) !(resid 722 and name O ) 2.80 0.00 0.50 assign (resid 729 and name HN ) (resid 725 and name O ) 1.80 0.00 0.50 assign (resid 729 and name N ) (resid 725 and name O ) 2.80 0.00 0.50 assign (resid 730 and name HN ) (resid 726 and name O ) 1.80 0.00 0.50 assign (resid 730 and name N ) (resid 726 and name O ) 2.80 0.00 0.50 !assign (resid 732 and name HN ) !((resid 728 and name O ) or (resid 729 and name O)) 1.80 0.00 0.50 !assign (resid 732 and name N ) !((resid 728 and name O ) or (resid 729 and name O)) 2.80 0.00 0.50 assign (resid 733 and name HN ) (resid 729 and name O ) 1.80 0.00 0.50 assign (resid 733 and name N ) (resid 729 and name O ) 2.80 0.00 0.50 assign (resid 734 and name HN ) (resid 730 and name O ) 1.80 0.00 0.50 assign (resid 734 and name N ) (resid 730 and name O ) 2.80 0.00 0.50 assign (resid 735 and name HN ) (resid 731 and name O ) 1.80 0.00 0.50 assign (resid 735 and name N ) (resid 731 and name O ) 2.80 0.00 0.50 assign (resid 736 and name HN ) ((resid 732 and name O ) or (resid 733 and name O)) 1.80 0.00 0.50 assign (resid 736 and name N ) ((resid 732 and name O ) or (resid 733 and name O)) 2.80 0.00 0.50 assign (resid 737 and name HN ) ((resid 733 and name O ) or (resid 734 and name O)) 1.80 0.00 0.50 assign (resid 737 and name N ) ((resid 733 and name O ) or (resid 734 and name O)) 2.80 0.00 0.50 assign (resid 738 and name HN ) ((resid 734 and name O ) or (resid 735 and name O)) 1.80 0.00 0.50 assign (resid 738 and name N ) ((resid 734 and name O ) or (resid 735 and name O)) 2.80 0.00 0.50 !assign (resid 739 and name HN ) !((resid 735 and name O ) or (resid 736 and name O)) 1.80 0.00 0.50 !assign (resid 739 and name N ) !((resid 735 and name O ) or (resid 736 and name O)) 2.80 0.00 0.50 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 HIS 1 H1 HIS 722 14.701 5.006 1.946 2 H2 HIS 1 H2 HIS 722 14.373 6.516 1.260 3 H3 HIS 1 H3 HIS 722 14.554 5.162 0.269 4 HA HIS 1 HA HIS 722 12.411 5.542 2.257 5 HB2 HIS 1 HB2 HIS 722 12.490 5.942 -0.718 6 HB3 HIS 1 HB3 HIS 722 10.983 5.555 0.105 7 HD1 HIS 1 HD1 HIS 722 12.708 8.368 -1.092 8 HD2 HIS 1 HD2 HIS 722 10.706 7.527 2.449 9 HE1 HIS 1 HE1 HIS 722 12.130 10.597 -0.099 10 HE2 HIS 1 HE2 HIS 722 11.082 10.064 2.126 11 H ASP 2 H ASP 723 11.269 3.778 2.746 12 HA ASP 2 HA ASP 723 12.217 1.233 1.855 13 HB2 ASP 2 HB2 ASP 723 9.825 1.957 3.560 14 HB3 ASP 2 HB3 ASP 723 10.386 0.314 3.275 15 H LYS 3 H LYS 724 11.887 1.253 -0.358 16 HA LYS 3 HA LYS 724 9.536 1.743 -1.739 17 HB2 LYS 3 HB2 LYS 724 11.499 1.476 -3.019 18 HB3 LYS 3 HB3 LYS 724 11.875 -0.073 -2.280 19 HG2 LYS 3 HG2 LYS 724 11.133 -0.435 -4.536 20 HG3 LYS 3 HG3 LYS 724 9.913 -1.051 -3.427 21 HD2 LYS 3 HD2 LYS 724 8.784 1.222 -3.734 22 HD3 LYS 3 HD3 LYS 724 9.865 1.418 -5.119 23 HE2 LYS 3 HE2 LYS 724 7.855 0.494 -5.948 24 HE3 LYS 3 HE3 LYS 724 9.040 -0.802 -5.943 25 HZ1 LYS 3 HZ1 LYS 724 7.920 -1.800 -4.124 26 H LYS 4 H LYS 725 10.724 -1.344 -0.452 27 HA LYS 4 HA LYS 725 8.685 -2.957 -1.424 28 HB2 LYS 4 HB2 LYS 725 10.868 -3.712 -0.464 29 HB3 LYS 4 HB3 LYS 725 10.229 -3.359 1.136 30 HG2 LYS 4 HG2 LYS 725 8.493 -5.000 0.849 31 HG3 LYS 4 HG3 LYS 725 9.024 -5.292 -0.806 32 HD2 LYS 4 HD2 LYS 725 11.158 -6.133 0.007 33 HD3 LYS 4 HD3 LYS 725 10.667 -5.798 1.670 34 HE2 LYS 4 HE2 LYS 725 10.390 -8.164 1.108 35 HE3 LYS 4 HE3 LYS 725 8.845 -7.396 1.472 36 HZ1 LYS 4 HZ1 LYS 725 8.621 -8.781 -0.454 37 HZ2 LYS 4 HZ2 LYS 725 9.918 -8.019 -1.223 38 HZ3 LYS 4 HZ3 LYS 725 8.486 -7.166 -0.940 39 H GLU 5 H GLU 726 8.912 -1.123 1.576 40 HA GLU 5 HA GLU 726 6.551 -2.256 2.702 41 HB2 GLU 5 HB2 GLU 726 8.169 0.181 3.430 42 HB3 GLU 5 HB3 GLU 726 6.761 -0.352 4.341 43 HG2 GLU 5 HG2 GLU 726 9.303 -1.903 3.901 44 HG3 GLU 5 HG3 GLU 726 8.778 -1.134 5.401 45 H PHE 6 H PHE 727 7.260 0.763 0.970 46 HA PHE 6 HA PHE 727 4.640 1.803 1.260 47 HB2 PHE 6 HB2 PHE 727 6.090 3.478 0.779 48 HB3 PHE 6 HB3 PHE 727 7.026 2.518 -0.365 49 HD1 PHE 6 HD1 PHE 727 6.614 2.688 -2.674 50 HD2 PHE 6 HD2 PHE 727 3.879 4.416 0.087 51 HE1 PHE 6 HE1 PHE 727 5.479 3.844 -4.524 52 HE2 PHE 6 HE2 PHE 727 2.733 5.566 -1.759 53 HZ PHE 6 HZ PHE 727 3.536 5.283 -4.068 54 H ASP 7 H ASP 728 6.167 -0.193 -1.227 55 HA ASP 7 HA ASP 728 4.000 -0.105 -3.042 56 HB2 ASP 7 HB2 ASP 728 6.235 -2.095 -2.668 57 HB3 ASP 7 HB3 ASP 728 5.015 -2.271 -3.929 58 H LYS 8 H LYS 729 4.685 -2.143 -0.265 59 HA LYS 8 HA LYS 729 2.398 -3.825 -0.620 60 HB2 LYS 8 HB2 LYS 729 4.241 -4.610 0.716 61 HB3 LYS 8 HB3 LYS 729 4.130 -3.217 1.779 62 HG2 LYS 8 HG2 LYS 729 2.072 -3.993 2.701 63 HG3 LYS 8 HG3 LYS 729 1.964 -5.286 1.503 64 HD2 LYS 8 HD2 LYS 729 3.866 -6.397 2.431 65 HD3 LYS 8 HD3 LYS 729 4.210 -5.030 3.490 66 HE2 LYS 8 HE2 LYS 729 1.672 -6.640 3.628 67 HE3 LYS 8 HE3 LYS 729 3.104 -7.004 4.588 68 HZ1 LYS 8 HZ1 LYS 729 2.956 -4.790 5.562 69 HZ2 LYS 8 HZ2 LYS 729 1.547 -5.679 5.841 70 HZ3 LYS 8 HZ3 LYS 729 1.555 -4.463 4.661 71 H PHE 9 H PHE 730 3.103 -0.873 1.110 72 HA PHE 9 HA PHE 730 0.734 -0.683 2.616 73 HB2 PHE 9 HB2 PHE 730 2.340 0.654 3.485 74 HB3 PHE 9 HB3 PHE 730 3.058 0.995 1.933 75 HD1 PHE 9 HD1 PHE 730 -0.128 1.782 3.738 76 HD2 PHE 9 HD2 PHE 730 3.082 3.158 1.295 77 HE1 PHE 9 HE1 PHE 730 -1.067 4.058 3.795 78 HE2 PHE 9 HE2 PHE 730 2.135 5.434 1.342 79 HZ PHE 9 HZ PHE 730 0.065 5.882 2.594 80 H GLU 10 H GLU 731 1.656 0.713 -0.511 81 HA GLU 10 HA GLU 731 -0.732 2.158 -0.904 82 HB2 GLU 10 HB2 GLU 731 -0.130 2.328 -3.223 83 HB3 GLU 10 HB3 GLU 731 1.344 2.455 -2.273 84 HG2 GLU 10 HG2 GLU 731 1.985 0.239 -2.822 85 HG3 GLU 10 HG3 GLU 731 0.403 -0.101 -3.527 86 H GLU 11 H GLU 732 0.144 -1.186 -1.549 87 HA GLU 11 HA GLU 732 -2.224 -1.849 -2.946 88 HB2 GLU 11 HB2 GLU 732 -0.102 -3.467 -1.581 89 HB3 GLU 11 HB3 GLU 732 -1.552 -4.242 -2.206 90 HG2 GLU 11 HG2 GLU 732 0.341 -2.567 -3.837 91 HG3 GLU 11 HG3 GLU 732 0.357 -4.328 -3.759 92 H GLU 12 H GLU 733 -1.321 -1.783 0.407 93 HA GLU 12 HA GLU 733 -3.583 -3.174 1.410 94 HB2 GLU 12 HB2 GLU 733 -1.627 -1.271 2.683 95 HB3 GLU 12 HB3 GLU 733 -2.972 -1.959 3.579 96 HG2 GLU 12 HG2 GLU 733 -2.119 -4.215 3.049 97 HG3 GLU 12 HG3 GLU 733 -0.728 -3.466 2.266 98 H ARG 13 H ARG 734 -2.837 0.290 1.065 99 HA ARG 13 HA ARG 734 -5.290 1.149 2.195 100 HB2 ARG 13 HB2 ARG 734 -4.704 3.349 1.497 101 HB3 ARG 13 HB3 ARG 734 -3.220 2.553 1.990 102 HG2 ARG 13 HG2 ARG 734 -2.581 2.206 -0.293 103 HG3 ARG 13 HG3 ARG 734 -4.129 2.824 -0.862 104 HD2 ARG 13 HD2 ARG 734 -3.580 5.004 0.192 105 HD3 ARG 13 HD3 ARG 734 -1.985 4.367 0.588 106 HE ARG 13 HE ARG 734 -2.005 3.965 -2.025 107 HH11 ARG 13 HH11 ARG 734 -3.114 6.761 -0.223 108 HH12 ARG 13 HH12 ARG 734 -2.724 7.886 -1.484 109 HH21 ARG 13 HH21 ARG 734 -1.513 5.451 -3.696 110 HH22 ARG 13 HH22 ARG 734 -1.835 7.141 -3.463 111 H ALA 14 H ALA 735 -4.336 0.226 -1.022 112 HA ALA 14 HA ALA 735 -6.648 1.288 -2.334 113 HB1 ALA 14 HB1 ALA 735 -5.893 0.007 -4.272 114 HB2 ALA 14 HB2 ALA 735 -4.702 -0.818 -3.268 115 HB3 ALA 14 HB3 ALA 735 -4.564 0.916 -3.554 116 H ARG 15 H ARG 736 -6.182 -1.299 -0.297 117 HA ARG 15 HA ARG 736 -8.628 -2.600 -1.297 118 HB2 ARG 15 HB2 ARG 736 -6.437 -3.747 0.446 119 HB3 ARG 15 HB3 ARG 736 -7.907 -4.594 -0.019 120 HG2 ARG 15 HG2 ARG 736 -7.245 -4.491 -2.358 121 HG3 ARG 15 HG3 ARG 736 -5.784 -3.607 -1.914 122 HD2 ARG 15 HD2 ARG 736 -6.502 -6.405 -1.053 123 HD3 ARG 15 HD3 ARG 736 -5.309 -5.971 -2.273 124 HE ARG 15 HE ARG 736 -3.991 -4.958 -0.500 125 HH11 ARG 15 HH11 ARG 736 -6.572 -7.114 0.498 126 HH12 ARG 15 HH12 ARG 736 -5.845 -7.476 2.030 127 HH21 ARG 15 HH21 ARG 736 -3.034 -5.439 1.511 128 HH22 ARG 15 HH22 ARG 736 -3.830 -6.518 2.612 129 H ALA 16 H ALA 737 -7.390 -0.575 1.004 130 HA ALA 16 HA ALA 737 -9.280 -1.359 3.089 131 HB1 ALA 16 HB1 ALA 737 -7.121 0.747 3.142 132 HB2 ALA 16 HB2 ALA 737 -6.964 -0.895 3.762 133 HB3 ALA 16 HB3 ALA 737 -8.101 0.224 4.511 134 H LYS 17 H LYS 738 -9.035 0.708 0.450 135 HA LYS 17 HA LYS 738 -10.490 2.948 1.333 136 HB2 LYS 17 HB2 LYS 738 -10.876 3.437 -0.994 137 HB3 LYS 17 HB3 LYS 738 -9.239 2.821 -0.824 138 HG2 LYS 17 HG2 LYS 738 -9.932 0.656 -1.662 139 HG3 LYS 17 HG3 LYS 738 -11.606 1.204 -1.753 140 HD2 LYS 17 HD2 LYS 738 -10.807 3.001 -3.332 141 HD3 LYS 17 HD3 LYS 738 -9.256 2.165 -3.370 142 HE2 LYS 17 HE2 LYS 738 -11.910 0.955 -4.141 143 HE3 LYS 17 HE3 LYS 738 -10.705 1.564 -5.271 144 HZ1 LYS 17 HZ1 LYS 738 -9.154 -0.101 -4.465 145 HZ2 LYS 17 HZ2 LYS 738 -10.569 -0.835 -5.025 146 HZ3 LYS 17 HZ3 LYS 738 -10.303 -0.679 -3.366 147 H TRP 18 H TRP 739 -12.679 3.416 1.288 148 HA TRP 18 HA TRP 739 -14.458 1.090 1.035 149 HB2 TRP 18 HB2 TRP 739 -14.795 3.654 2.607 150 HB3 TRP 18 HB3 TRP 739 -16.046 2.427 2.436 151 HD1 TRP 18 HD1 TRP 739 -12.915 3.233 4.389 152 HE1 TRP 18 HE1 TRP 739 -12.514 1.398 6.152 153 HE3 TRP 18 HE3 TRP 739 -16.384 -0.182 2.816 154 HZ2 TRP 18 HZ2 TRP 739 -13.538 -1.153 6.791 155 HZ3 TRP 18 HZ3 TRP 739 -16.606 -2.293 4.058 156 HH2 TRP 18 HH2 TRP 739 -15.211 -2.768 6.004 Start of MODEL 2 1 H1 HIS 1 H1 HIS 722 16.240 1.346 2.237 2 H2 HIS 1 H2 HIS 722 15.138 1.221 3.509 3 H3 HIS 1 H3 HIS 722 14.891 2.360 2.288 4 HA HIS 1 HA HIS 722 14.580 0.626 0.669 5 HB2 HIS 1 HB2 HIS 722 15.033 -1.162 3.062 6 HB3 HIS 1 HB3 HIS 722 14.276 -1.725 1.576 7 HD1 HIS 1 HD1 HIS 722 17.534 -1.187 3.138 8 HD2 HIS 1 HD2 HIS 722 16.050 -1.579 -0.727 9 HE1 HIS 1 HE1 HIS 722 19.534 -1.638 1.682 10 HE2 HIS 1 HE2 HIS 722 18.603 -1.959 -0.633 11 H ASP 2 H ASP 723 12.928 2.373 1.350 12 HA ASP 2 HA ASP 723 10.697 1.219 2.853 13 HB2 ASP 2 HB2 ASP 723 11.356 4.019 1.975 14 HB3 ASP 2 HB3 ASP 723 9.747 3.591 2.538 15 H LYS 3 H LYS 724 11.751 1.527 -0.304 16 HA LYS 3 HA LYS 724 9.415 1.980 -1.756 17 HB2 LYS 3 HB2 LYS 724 11.452 1.900 -2.974 18 HB3 LYS 3 HB3 LYS 724 11.858 0.312 -2.343 19 HG2 LYS 3 HG2 LYS 724 11.179 0.121 -4.648 20 HG3 LYS 3 HG3 LYS 724 9.982 -0.648 -3.613 21 HD2 LYS 3 HD2 LYS 724 8.769 1.616 -3.739 22 HD3 LYS 3 HD3 LYS 724 9.820 1.924 -5.127 23 HE2 LYS 3 HE2 LYS 724 7.823 0.980 -5.968 24 HE3 LYS 3 HE3 LYS 724 9.053 -0.269 -6.062 25 HZ1 LYS 3 HZ1 LYS 724 8.028 -1.383 -4.236 26 H LYS 4 H LYS 725 10.766 -1.044 -0.510 27 HA LYS 4 HA LYS 725 8.814 -2.824 -1.381 28 HB2 LYS 4 HB2 LYS 725 10.781 -3.731 -0.457 29 HB3 LYS 4 HB3 LYS 725 10.655 -2.759 0.997 30 HG2 LYS 4 HG2 LYS 725 8.686 -4.063 1.668 31 HG3 LYS 4 HG3 LYS 725 8.901 -5.085 0.246 32 HD2 LYS 4 HD2 LYS 725 11.000 -5.882 1.041 33 HD3 LYS 4 HD3 LYS 725 11.027 -4.686 2.339 34 HE2 LYS 4 HE2 LYS 725 8.947 -6.854 2.088 35 HE3 LYS 4 HE3 LYS 725 10.407 -7.001 3.066 36 HZ1 LYS 4 HZ1 LYS 725 8.394 -4.842 3.434 37 HZ2 LYS 4 HZ2 LYS 725 9.694 -5.214 4.445 38 HZ3 LYS 4 HZ3 LYS 725 8.398 -6.286 4.317 39 H GLU 5 H GLU 726 8.975 -0.814 1.476 40 HA GLU 5 HA GLU 726 6.719 -1.936 2.769 41 HB2 GLU 5 HB2 GLU 726 8.139 0.696 3.205 42 HB3 GLU 5 HB3 GLU 726 6.934 0.007 4.289 43 HG2 GLU 5 HG2 GLU 726 9.578 -1.245 3.583 44 HG3 GLU 5 HG3 GLU 726 9.205 -0.397 5.083 45 H PHE 6 H PHE 727 7.193 1.076 0.925 46 HA PHE 6 HA PHE 727 4.499 1.901 1.191 47 HB2 PHE 6 HB2 PHE 727 5.970 3.623 0.732 48 HB3 PHE 6 HB3 PHE 727 6.757 2.758 -0.586 49 HD1 PHE 6 HD1 PHE 727 3.828 4.726 0.422 50 HD2 PHE 6 HD2 PHE 727 5.858 2.852 -2.816 51 HE1 PHE 6 HE1 PHE 727 2.402 5.940 -1.170 52 HE2 PHE 6 HE2 PHE 727 4.434 4.065 -4.410 53 HZ PHE 6 HZ PHE 727 2.704 5.610 -3.589 54 H ASP 7 H ASP 728 6.176 0.016 -1.304 55 HA ASP 7 HA ASP 728 3.996 -0.002 -3.117 56 HB2 ASP 7 HB2 ASP 728 6.363 -1.846 -2.817 57 HB3 ASP 7 HB3 ASP 728 5.149 -2.054 -4.079 58 H LYS 8 H LYS 729 4.790 -1.988 -0.344 59 HA LYS 8 HA LYS 729 2.594 -3.793 -0.753 60 HB2 LYS 8 HB2 LYS 729 4.505 -4.484 0.594 61 HB3 LYS 8 HB3 LYS 729 4.222 -3.163 1.717 62 HG2 LYS 8 HG2 LYS 729 3.458 -5.300 2.612 63 HG3 LYS 8 HG3 LYS 729 2.128 -4.161 2.416 64 HD2 LYS 8 HD2 LYS 729 1.433 -6.353 1.681 65 HD3 LYS 8 HD3 LYS 729 1.528 -5.270 0.294 66 HE2 LYS 8 HE2 LYS 729 3.694 -6.209 -0.309 67 HE3 LYS 8 HE3 LYS 729 3.642 -7.263 1.103 68 HZ1 LYS 8 HZ1 LYS 729 1.708 -7.324 -1.151 69 HZ2 LYS 8 HZ2 LYS 729 1.702 -8.353 0.189 70 HZ3 LYS 8 HZ3 LYS 729 2.975 -8.421 -0.918 71 H PHE 9 H PHE 730 3.162 -0.843 1.039 72 HA PHE 9 HA PHE 730 0.769 -0.784 2.525 73 HB2 PHE 9 HB2 PHE 730 2.321 0.589 3.434 74 HB3 PHE 9 HB3 PHE 730 3.024 1.008 1.897 75 HD1 PHE 9 HD1 PHE 730 2.984 3.194 1.363 76 HD2 PHE 9 HD2 PHE 730 -0.217 1.589 3.677 77 HE1 PHE 9 HE1 PHE 730 1.938 5.424 1.477 78 HE2 PHE 9 HE2 PHE 730 -1.258 3.813 3.793 79 HZ PHE 9 HZ PHE 730 -0.180 5.734 2.694 80 H GLU 10 H GLU 731 1.639 0.528 -0.621 81 HA GLU 10 HA GLU 731 -0.717 2.015 -1.040 82 HB2 GLU 10 HB2 GLU 731 -0.149 2.088 -3.356 83 HB3 GLU 10 HB3 GLU 731 1.356 2.156 -2.452 84 HG2 GLU 10 HG2 GLU 731 1.883 -0.083 -2.977 85 HG3 GLU 10 HG3 GLU 731 0.256 -0.395 -3.595 86 H GLU 11 H GLU 732 0.025 -1.378 -1.463 87 HA GLU 11 HA GLU 732 -2.384 -2.058 -2.777 88 HB2 GLU 11 HB2 GLU 732 -0.408 -3.677 -1.182 89 HB3 GLU 11 HB3 GLU 732 -1.836 -4.393 -1.917 90 HG2 GLU 11 HG2 GLU 732 0.271 -2.887 -3.445 91 HG3 GLU 11 HG3 GLU 732 0.244 -4.640 -3.249 92 H GLU 12 H GLU 733 -1.366 -1.871 0.549 93 HA GLU 12 HA GLU 733 -3.648 -3.070 1.717 94 HB2 GLU 12 HB2 GLU 733 -1.725 -1.083 2.941 95 HB3 GLU 12 HB3 GLU 733 -2.824 -2.131 3.822 96 HG2 GLU 12 HG2 GLU 733 -1.624 -4.091 2.926 97 HG3 GLU 12 HG3 GLU 733 -0.489 -2.998 2.136 98 H ARG 13 H ARG 734 -2.800 0.288 0.987 99 HA ARG 13 HA ARG 734 -5.071 1.419 2.260 100 HB2 ARG 13 HB2 ARG 734 -4.491 3.482 1.170 101 HB3 ARG 13 HB3 ARG 734 -3.002 2.699 1.680 102 HG2 ARG 13 HG2 ARG 734 -2.699 1.866 -0.625 103 HG3 ARG 13 HG3 ARG 734 -4.140 2.760 -1.104 104 HD2 ARG 13 HD2 ARG 734 -3.059 4.851 -0.410 105 HD3 ARG 13 HD3 ARG 734 -1.614 3.945 0.040 106 HE ARG 13 HE ARG 734 -2.334 3.421 -2.657 107 HH11 ARG 13 HH11 ARG 734 -0.878 5.876 -0.635 108 HH12 ARG 13 HH12 ARG 734 0.090 6.534 -1.912 109 HH21 ARG 13 HH21 ARG 734 -1.049 4.274 -4.339 110 HH22 ARG 13 HH22 ARG 734 -0.011 5.628 -4.021 111 H ALA 14 H ALA 735 -4.475 0.152 -0.951 112 HA ALA 14 HA ALA 735 -6.913 1.186 -2.056 113 HB1 ALA 14 HB1 ALA 735 -4.942 0.796 -3.455 114 HB2 ALA 14 HB2 ALA 735 -6.343 -0.110 -4.033 115 HB3 ALA 14 HB3 ALA 735 -5.068 -0.935 -3.137 116 H ARG 15 H ARG 736 -6.031 -1.586 -0.260 117 HA ARG 15 HA ARG 736 -8.340 -3.141 -1.023 118 HB2 ARG 15 HB2 ARG 736 -6.257 -3.473 1.134 119 HB3 ARG 15 HB3 ARG 736 -7.618 -4.570 0.947 120 HG2 ARG 15 HG2 ARG 736 -6.873 -5.156 -1.284 121 HG3 ARG 15 HG3 ARG 736 -5.535 -4.013 -1.151 122 HD2 ARG 15 HD2 ARG 736 -4.551 -5.288 0.630 123 HD3 ARG 15 HD3 ARG 736 -5.954 -6.355 0.698 124 HE ARG 15 HE ARG 736 -4.617 -6.285 -1.860 125 HH11 ARG 15 HH11 ARG 736 -4.750 -7.814 1.291 126 HH12 ARG 15 HH12 ARG 736 -4.051 -9.303 0.736 127 HH21 ARG 15 HH21 ARG 736 -3.696 -8.248 -2.590 128 HH22 ARG 15 HH22 ARG 736 -3.443 -9.546 -1.464 129 H ALA 16 H ALA 737 -7.448 -0.867 1.447 130 HA ALA 16 HA ALA 737 -9.766 -1.373 3.084 131 HB1 ALA 16 HB1 ALA 737 -7.640 -0.610 4.060 132 HB2 ALA 16 HB2 ALA 737 -8.973 0.482 4.429 133 HB3 ALA 16 HB3 ALA 737 -7.800 0.913 3.185 134 H LYS 17 H LYS 738 -8.680 1.159 0.853 135 HA LYS 17 HA LYS 738 -11.162 2.605 1.091 136 HB2 LYS 17 HB2 LYS 738 -8.798 2.955 -0.757 137 HB3 LYS 17 HB3 LYS 738 -10.182 4.039 -0.701 138 HG2 LYS 17 HG2 LYS 738 -9.676 4.611 1.599 139 HG3 LYS 17 HG3 LYS 738 -8.329 3.471 1.603 140 HD2 LYS 17 HD2 LYS 738 -7.218 4.774 -0.140 141 HD3 LYS 17 HD3 LYS 738 -8.575 5.904 -0.165 142 HE2 LYS 17 HE2 LYS 738 -8.136 6.491 2.161 143 HE3 LYS 17 HE3 LYS 738 -6.798 5.344 2.205 144 HZ1 LYS 17 HZ1 LYS 738 -5.666 6.647 0.523 145 HZ2 LYS 17 HZ2 LYS 738 -6.026 7.605 1.868 146 HZ3 LYS 17 HZ3 LYS 738 -6.954 7.742 0.462 147 H TRP 18 H TRP 739 -12.203 3.283 -1.074 148 HA TRP 18 HA TRP 739 -13.182 0.834 -2.250 149 HB2 TRP 18 HB2 TRP 739 -14.022 3.718 -2.631 150 HB3 TRP 18 HB3 TRP 739 -14.847 2.331 -3.335 151 HD1 TRP 18 HD1 TRP 739 -16.503 1.000 -1.815 152 HE1 TRP 18 HE1 TRP 739 -17.406 1.346 0.569 153 HE3 TRP 18 HE3 TRP 739 -13.274 4.640 -0.240 154 HZ2 TRP 18 HZ2 TRP 739 -16.825 2.944 2.818 155 HZ3 TRP 18 HZ3 TRP 739 -13.517 5.525 2.043 156 HH2 TRP 18 HH2 TRP 739 -15.257 4.693 3.540 Start of MODEL 3 1 H1 HIS 1 H1 HIS 722 12.800 5.697 3.598 2 H2 HIS 1 H2 HIS 722 12.591 7.221 2.905 3 H3 HIS 1 H3 HIS 722 13.746 6.156 2.277 4 HA HIS 1 HA HIS 722 10.812 5.769 2.244 5 HB2 HIS 1 HB2 HIS 722 12.795 6.398 0.046 6 HB3 HIS 1 HB3 HIS 722 11.154 5.844 -0.256 7 HD1 HIS 1 HD1 HIS 722 9.247 7.539 0.066 8 HD2 HIS 1 HD2 HIS 722 13.019 9.062 0.942 9 HE1 HIS 1 HE1 HIS 722 8.954 10.034 0.228 10 HE2 HIS 1 HE2 HIS 722 11.229 10.925 0.839 11 H ASP 2 H ASP 723 10.209 3.728 2.199 12 HA ASP 2 HA ASP 723 12.166 1.681 1.382 13 HB2 ASP 2 HB2 ASP 723 9.991 1.694 3.442 14 HB3 ASP 2 HB3 ASP 723 10.458 0.174 2.694 15 H LYS 3 H LYS 724 11.784 1.223 -0.670 16 HA LYS 3 HA LYS 724 9.426 1.499 -2.096 17 HB2 LYS 3 HB2 LYS 724 11.439 1.237 -3.322 18 HB3 LYS 3 HB3 LYS 724 11.830 -0.273 -2.510 19 HG2 LYS 3 HG2 LYS 724 11.115 -0.743 -4.757 20 HG3 LYS 3 HG3 LYS 724 9.901 -1.334 -3.629 21 HD2 LYS 3 HD2 LYS 724 8.781 0.957 -4.046 22 HD3 LYS 3 HD3 LYS 724 9.811 1.002 -5.483 23 HE2 LYS 3 HE2 LYS 724 7.753 0.039 -6.134 24 HE3 LYS 3 HE3 LYS 724 8.923 -1.268 -6.065 25 HZ1 LYS 3 HZ1 LYS 724 7.894 -2.058 -4.088 26 H LYS 4 H LYS 725 10.753 -1.495 -0.685 27 HA LYS 4 HA LYS 725 8.722 -3.211 -1.505 28 HB2 LYS 4 HB2 LYS 725 10.980 -3.824 -0.587 29 HB3 LYS 4 HB3 LYS 725 10.372 -3.439 1.015 30 HG2 LYS 4 HG2 LYS 725 8.708 -5.191 0.832 31 HG3 LYS 4 HG3 LYS 725 9.254 -5.543 -0.809 32 HD2 LYS 4 HD2 LYS 725 11.445 -6.180 0.032 33 HD3 LYS 4 HD3 LYS 725 10.951 -5.769 1.673 34 HE2 LYS 4 HE2 LYS 725 9.263 -7.518 1.621 35 HE3 LYS 4 HE3 LYS 725 9.694 -7.906 -0.044 36 HZ1 LYS 4 HZ1 LYS 725 11.470 -8.173 2.323 37 HZ2 LYS 4 HZ2 LYS 725 11.910 -8.516 0.727 38 HZ3 LYS 4 HZ3 LYS 725 10.722 -9.443 1.492 39 H GLU 5 H GLU 726 9.038 -1.222 1.369 40 HA GLU 5 HA GLU 726 6.775 -2.300 2.726 41 HB2 GLU 5 HB2 GLU 726 8.270 0.296 3.140 42 HB3 GLU 5 HB3 GLU 726 7.081 -0.373 4.248 43 HG2 GLU 5 HG2 GLU 726 9.609 -1.790 3.461 44 HG3 GLU 5 HG3 GLU 726 9.460 -0.759 4.882 45 H PHE 6 H PHE 727 7.341 0.747 0.959 46 HA PHE 6 HA PHE 727 4.697 1.676 1.295 47 HB2 PHE 6 HB2 PHE 727 6.312 3.300 0.863 48 HB3 PHE 6 HB3 PHE 727 6.921 2.469 -0.566 49 HD1 PHE 6 HD1 PHE 727 5.798 2.736 -2.699 50 HD2 PHE 6 HD2 PHE 727 4.318 4.633 0.809 51 HE1 PHE 6 HE1 PHE 727 4.368 4.181 -4.083 52 HE2 PHE 6 HE2 PHE 727 2.881 6.072 -0.567 53 HZ PHE 6 HZ PHE 727 2.903 5.849 -3.019 54 H ASP 7 H ASP 728 6.208 -0.313 -1.197 55 HA ASP 7 HA ASP 728 4.068 -0.216 -3.033 56 HB2 ASP 7 HB2 ASP 728 6.266 -2.215 -2.573 57 HB3 ASP 7 HB3 ASP 728 4.995 -2.528 -3.752 58 H LYS 8 H LYS 729 4.668 -2.324 -0.244 59 HA LYS 8 HA LYS 729 2.277 -3.855 -0.597 60 HB2 LYS 8 HB2 LYS 729 4.122 -4.678 0.798 61 HB3 LYS 8 HB3 LYS 729 3.904 -3.329 1.904 62 HG2 LYS 8 HG2 LYS 729 1.588 -4.176 2.342 63 HG3 LYS 8 HG3 LYS 729 2.005 -5.607 1.399 64 HD2 LYS 8 HD2 LYS 729 3.466 -4.666 3.864 65 HD3 LYS 8 HD3 LYS 729 2.258 -5.950 3.831 66 HE2 LYS 8 HE2 LYS 729 4.862 -5.953 2.311 67 HE3 LYS 8 HE3 LYS 729 4.557 -6.818 3.813 68 HZ1 LYS 8 HZ1 LYS 729 2.834 -8.089 2.676 69 HZ2 LYS 8 HZ2 LYS 729 4.335 -8.282 1.929 70 HZ3 LYS 8 HZ3 LYS 729 3.168 -7.280 1.230 71 H PHE 9 H PHE 730 3.154 -0.977 1.183 72 HA PHE 9 HA PHE 730 0.822 -0.708 2.726 73 HB2 PHE 9 HB2 PHE 730 2.582 0.436 3.591 74 HB3 PHE 9 HB3 PHE 730 3.207 0.893 2.030 75 HD1 PHE 9 HD1 PHE 730 3.310 3.102 1.623 76 HD2 PHE 9 HD2 PHE 730 0.162 1.608 4.077 77 HE1 PHE 9 HE1 PHE 730 2.463 5.397 1.948 78 HE2 PHE 9 HE2 PHE 730 -0.681 3.894 4.407 79 HZ PHE 9 HZ PHE 730 0.470 5.793 3.343 80 H GLU 10 H GLU 731 1.765 0.695 -0.383 81 HA GLU 10 HA GLU 731 -0.513 2.336 -0.681 82 HB2 GLU 10 HB2 GLU 731 0.062 2.529 -3.004 83 HB3 GLU 10 HB3 GLU 731 1.557 2.509 -2.082 84 HG2 GLU 10 HG2 GLU 731 2.011 0.267 -2.708 85 HG3 GLU 10 HG3 GLU 731 0.402 0.078 -3.414 86 H GLU 11 H GLU 732 0.088 -1.051 -1.443 87 HA GLU 11 HA GLU 732 -2.379 -1.430 -2.783 88 HB2 GLU 11 HB2 GLU 732 -0.511 -3.426 -1.509 89 HB3 GLU 11 HB3 GLU 732 -1.933 -3.873 -2.441 90 HG2 GLU 11 HG2 GLU 732 -0.966 -2.665 -4.384 91 HG3 GLU 11 HG3 GLU 732 0.492 -2.395 -3.432 92 H GLU 12 H GLU 733 -1.353 -1.530 0.528 93 HA GLU 12 HA GLU 733 -3.563 -2.944 1.595 94 HB2 GLU 12 HB2 GLU 733 -1.676 -0.965 2.877 95 HB3 GLU 12 HB3 GLU 733 -2.893 -1.864 3.767 96 HG2 GLU 12 HG2 GLU 733 -1.822 -3.959 3.093 97 HG3 GLU 12 HG3 GLU 733 -0.587 -3.038 2.234 98 H ARG 13 H ARG 734 -2.862 0.519 1.305 99 HA ARG 13 HA ARG 734 -5.263 1.373 2.536 100 HB2 ARG 13 HB2 ARG 734 -4.702 3.597 1.680 101 HB3 ARG 13 HB3 ARG 734 -3.287 2.820 2.376 102 HG2 ARG 13 HG2 ARG 734 -2.557 2.198 0.101 103 HG3 ARG 13 HG3 ARG 734 -3.932 3.086 -0.551 104 HD2 ARG 13 HD2 ARG 734 -3.070 5.142 0.497 105 HD3 ARG 13 HD3 ARG 734 -1.678 4.236 1.093 106 HE ARG 13 HE ARG 734 -2.002 3.991 -1.736 107 HH11 ARG 13 HH11 ARG 734 -0.757 6.095 0.767 108 HH12 ARG 13 HH12 ARG 734 0.398 6.860 -0.275 109 HH21 ARG 13 HH21 ARG 734 -0.473 4.995 -3.109 110 HH22 ARG 13 HH22 ARG 734 0.562 6.236 -2.475 111 H ALA 14 H ALA 735 -4.397 0.591 -0.760 112 HA ALA 14 HA ALA 735 -6.778 1.637 -1.938 113 HB1 ALA 14 HB1 ALA 735 -4.828 -0.388 -3.025 114 HB2 ALA 14 HB2 ALA 735 -4.719 1.359 -3.226 115 HB3 ALA 14 HB3 ALA 735 -6.056 0.471 -3.954 116 H ARG 15 H ARG 736 -5.721 -1.618 -0.997 117 HA ARG 15 HA ARG 736 -8.083 -2.936 -1.812 118 HB2 ARG 15 HB2 ARG 736 -6.002 -3.684 0.241 119 HB3 ARG 15 HB3 ARG 736 -7.340 -4.735 -0.200 120 HG2 ARG 15 HG2 ARG 736 -6.550 -4.834 -2.486 121 HG3 ARG 15 HG3 ARG 736 -5.246 -3.708 -2.106 122 HD2 ARG 15 HD2 ARG 736 -4.355 -5.333 -0.483 123 HD3 ARG 15 HD3 ARG 736 -5.630 -6.462 -0.938 124 HE ARG 15 HE ARG 736 -4.400 -5.845 -3.292 125 HH11 ARG 15 HH11 ARG 736 -3.339 -7.160 -0.222 126 HH12 ARG 15 HH12 ARG 736 -2.020 -8.051 -0.916 127 HH21 ARG 15 HH21 ARG 736 -2.684 -7.031 -4.208 128 HH22 ARG 15 HH22 ARG 736 -1.653 -7.981 -3.189 129 H ALA 16 H ALA 737 -7.341 -1.006 0.940 130 HA ALA 16 HA ALA 737 -9.519 -1.963 2.554 131 HB1 ALA 16 HB1 ALA 737 -7.522 -1.022 3.593 132 HB2 ALA 16 HB2 ALA 737 -8.961 -0.106 4.041 133 HB3 ALA 16 HB3 ALA 737 -7.851 0.533 2.830 134 H LYS 17 H LYS 738 -9.192 0.208 -0.064 135 HA LYS 17 HA LYS 738 -11.676 1.612 0.581 136 HB2 LYS 17 HB2 LYS 738 -9.767 1.924 -1.744 137 HB3 LYS 17 HB3 LYS 738 -11.205 2.901 -1.489 138 HG2 LYS 17 HG2 LYS 738 -10.270 3.782 0.568 139 HG3 LYS 17 HG3 LYS 738 -8.844 2.759 0.376 140 HD2 LYS 17 HD2 LYS 738 -8.338 3.905 -1.743 141 HD3 LYS 17 HD3 LYS 738 -9.735 4.953 -1.496 142 HE2 LYS 17 HE2 LYS 738 -8.745 5.835 0.534 143 HE3 LYS 17 HE3 LYS 738 -7.376 4.737 0.371 144 HZ1 LYS 17 HZ1 LYS 738 -8.092 6.926 -1.507 145 HZ2 LYS 17 HZ2 LYS 738 -6.805 5.850 -1.711 146 HZ3 LYS 17 HZ3 LYS 738 -6.802 6.931 -0.412 147 H TRP 18 H TRP 739 -10.618 -1.129 -1.097 148 HA TRP 18 HA TRP 739 -12.959 -1.114 -2.868 149 HB2 TRP 18 HB2 TRP 739 -10.707 -1.443 -3.908 150 HB3 TRP 18 HB3 TRP 739 -10.536 -2.924 -2.976 151 HD1 TRP 18 HD1 TRP 739 -11.679 -5.081 -3.919 152 HE1 TRP 18 HE1 TRP 739 -12.994 -5.615 -6.067 153 HE3 TRP 18 HE3 TRP 739 -12.430 -0.316 -5.609 154 HZ2 TRP 18 HZ2 TRP 739 -14.191 -4.196 -8.195 155 HZ3 TRP 18 HZ3 TRP 739 -13.668 0.009 -7.710 156 HH2 TRP 18 HH2 TRP 739 -14.530 -1.892 -8.975 Start of MODEL 4 1 H1 HIS 1 H1 HIS 722 12.252 7.022 1.901 2 H2 HIS 1 H2 HIS 722 12.381 6.412 3.469 3 H3 HIS 1 H3 HIS 722 11.343 7.706 3.152 4 HA HIS 1 HA HIS 722 10.121 5.660 3.425 5 HB2 HIS 1 HB2 HIS 722 8.779 5.788 1.408 6 HB3 HIS 1 HB3 HIS 722 9.279 7.409 1.861 7 HD1 HIS 1 HD1 HIS 722 10.762 8.695 0.206 8 HD2 HIS 1 HD2 HIS 722 9.928 4.799 -0.984 9 HE1 HIS 1 HE1 HIS 722 11.493 8.546 -2.196 10 HE2 HIS 1 HE2 HIS 722 11.099 6.146 -2.850 11 H ASP 2 H ASP 723 9.820 3.516 2.950 12 HA ASP 2 HA ASP 723 12.053 2.238 1.543 13 HB2 ASP 2 HB2 ASP 723 10.035 1.179 3.529 14 HB3 ASP 2 HB3 ASP 723 11.164 0.143 2.663 15 H LYS 3 H LYS 724 11.746 1.642 -0.449 16 HA LYS 3 HA LYS 724 9.386 1.744 -1.889 17 HB2 LYS 3 HB2 LYS 724 11.435 1.704 -3.093 18 HB3 LYS 3 HB3 LYS 724 11.939 0.199 -2.338 19 HG2 LYS 3 HG2 LYS 724 11.289 -0.253 -4.605 20 HG3 LYS 3 HG3 LYS 724 10.097 -0.959 -3.524 21 HD2 LYS 3 HD2 LYS 724 8.825 1.256 -3.890 22 HD3 LYS 3 HD3 LYS 724 9.884 1.436 -5.294 23 HE2 LYS 3 HE2 LYS 724 7.922 0.359 -6.049 24 HE3 LYS 3 HE3 LYS 724 9.175 -0.870 -5.987 25 HZ1 LYS 3 HZ1 LYS 724 8.159 -1.757 -4.020 26 H LYS 4 H LYS 725 10.886 -1.019 -0.270 27 HA LYS 4 HA LYS 725 9.216 -3.042 -1.153 28 HB2 LYS 4 HB2 LYS 725 11.325 -3.332 0.125 29 HB3 LYS 4 HB3 LYS 725 10.498 -2.762 1.570 30 HG2 LYS 4 HG2 LYS 725 8.918 -4.661 1.338 31 HG3 LYS 4 HG3 LYS 725 9.911 -5.243 0.001 32 HD2 LYS 4 HD2 LYS 725 11.845 -5.366 1.522 33 HD3 LYS 4 HD3 LYS 725 10.807 -4.854 2.853 34 HE2 LYS 4 HE2 LYS 725 11.107 -7.275 2.848 35 HE3 LYS 4 HE3 LYS 725 9.425 -6.838 2.551 36 HZ1 LYS 4 HZ1 LYS 725 11.403 -7.624 0.480 37 HZ2 LYS 4 HZ2 LYS 725 9.794 -7.195 0.188 38 HZ3 LYS 4 HZ3 LYS 725 10.146 -8.593 1.069 39 H GLU 5 H GLU 726 8.944 -1.072 1.793 40 HA GLU 5 HA GLU 726 6.591 -2.428 2.643 41 HB2 GLU 5 HB2 GLU 726 7.828 0.139 3.640 42 HB3 GLU 5 HB3 GLU 726 6.527 -0.737 4.438 43 HG2 GLU 5 HG2 GLU 726 8.065 -2.705 4.588 44 HG3 GLU 5 HG3 GLU 726 9.356 -1.654 4.007 45 H PHE 6 H PHE 727 7.220 0.668 1.033 46 HA PHE 6 HA PHE 727 4.541 1.569 1.232 47 HB2 PHE 6 HB2 PHE 727 6.162 3.219 0.894 48 HB3 PHE 6 HB3 PHE 727 6.840 2.411 -0.517 49 HD1 PHE 6 HD1 PHE 727 5.719 2.602 -2.687 50 HD2 PHE 6 HD2 PHE 727 4.218 4.584 0.766 51 HE1 PHE 6 HE1 PHE 727 4.311 4.025 -4.116 52 HE2 PHE 6 HE2 PHE 727 2.805 6.004 -0.658 53 HZ PHE 6 HZ PHE 727 2.850 5.726 -3.103 54 H ASP 7 H ASP 728 6.247 -0.332 -1.222 55 HA ASP 7 HA ASP 728 4.164 -0.285 -3.134 56 HB2 ASP 7 HB2 ASP 728 6.471 -2.150 -2.662 57 HB3 ASP 7 HB3 ASP 728 5.255 -2.522 -3.882 58 H LYS 8 H LYS 729 4.760 -2.326 -0.332 59 HA LYS 8 HA LYS 729 2.477 -4.001 -0.776 60 HB2 LYS 8 HB2 LYS 729 4.323 -4.737 0.648 61 HB3 LYS 8 HB3 LYS 729 4.036 -3.398 1.748 62 HG2 LYS 8 HG2 LYS 729 3.139 -5.388 2.715 63 HG3 LYS 8 HG3 LYS 729 1.797 -4.345 2.240 64 HD2 LYS 8 HD2 LYS 729 1.521 -5.671 0.185 65 HD3 LYS 8 HD3 LYS 729 2.833 -6.730 0.705 66 HE2 LYS 8 HE2 LYS 729 1.517 -7.245 2.752 67 HE3 LYS 8 HE3 LYS 729 0.186 -6.304 2.082 68 HZ1 LYS 8 HZ1 LYS 729 -0.156 -8.623 1.644 69 HZ2 LYS 8 HZ2 LYS 729 1.365 -8.770 0.918 70 HZ3 LYS 8 HZ3 LYS 729 0.162 -7.841 0.179 71 H PHE 9 H PHE 730 3.127 -1.090 1.061 72 HA PHE 9 HA PHE 730 0.714 -0.964 2.506 73 HB2 PHE 9 HB2 PHE 730 2.309 0.286 3.503 74 HB3 PHE 9 HB3 PHE 730 3.074 0.724 2.001 75 HD1 PHE 9 HD1 PHE 730 -0.124 1.425 3.808 76 HD2 PHE 9 HD2 PHE 730 3.117 2.927 1.476 77 HE1 PHE 9 HE1 PHE 730 -1.043 3.701 4.007 78 HE2 PHE 9 HE2 PHE 730 2.189 5.202 1.668 79 HZ PHE 9 HZ PHE 730 0.114 5.590 2.935 80 H GLU 10 H GLU 731 1.718 0.509 -0.540 81 HA GLU 10 HA GLU 731 -0.561 2.117 -0.909 82 HB2 GLU 10 HB2 GLU 731 0.042 2.264 -3.232 83 HB3 GLU 10 HB3 GLU 731 1.517 2.292 -2.277 84 HG2 GLU 10 HG2 GLU 731 2.013 0.033 -2.833 85 HG3 GLU 10 HG3 GLU 731 0.424 -0.184 -3.581 86 H GLU 11 H GLU 732 0.055 -1.271 -1.602 87 HA GLU 11 HA GLU 732 -2.343 -1.752 -3.015 88 HB2 GLU 11 HB2 GLU 732 -0.498 -3.584 -1.487 89 HB3 GLU 11 HB3 GLU 732 -1.895 -4.163 -2.384 90 HG2 GLU 11 HG2 GLU 732 0.323 -2.570 -3.632 91 HG3 GLU 11 HG3 GLU 732 0.307 -4.330 -3.562 92 H GLU 12 H GLU 733 -1.406 -1.867 0.330 93 HA GLU 12 HA GLU 733 -3.751 -3.123 1.311 94 HB2 GLU 12 HB2 GLU 733 -1.670 -1.454 2.730 95 HB3 GLU 12 HB3 GLU 733 -2.923 -2.387 3.537 96 HG2 GLU 12 HG2 GLU 733 -0.830 -3.555 1.722 97 HG3 GLU 12 HG3 GLU 733 -0.720 -3.504 3.479 98 H ARG 13 H ARG 734 -2.757 0.277 1.028 99 HA ARG 13 HA ARG 734 -5.055 1.277 2.375 100 HB2 ARG 13 HB2 ARG 734 -4.415 3.465 1.569 101 HB3 ARG 13 HB3 ARG 734 -2.997 2.606 2.145 102 HG2 ARG 13 HG2 ARG 734 -2.371 2.097 -0.160 103 HG3 ARG 13 HG3 ARG 734 -3.797 2.962 -0.736 104 HD2 ARG 13 HD2 ARG 734 -2.967 5.019 0.293 105 HD3 ARG 13 HD3 ARG 734 -1.545 4.158 0.880 106 HE ARG 13 HE ARG 734 -1.776 3.884 -1.928 107 HH11 ARG 13 HH11 ARG 734 -0.956 6.236 0.523 108 HH12 ARG 13 HH12 ARG 734 0.130 7.119 -0.501 109 HH21 ARG 13 HH21 ARG 734 -0.345 5.054 -3.289 110 HH22 ARG 13 HH22 ARG 734 0.470 6.454 -2.667 111 H ALA 14 H ALA 735 -4.383 0.391 -0.930 112 HA ALA 14 HA ALA 735 -6.736 1.522 -2.062 113 HB1 ALA 14 HB1 ALA 735 -6.274 0.086 -3.982 114 HB2 ALA 14 HB2 ALA 735 -5.078 -0.803 -3.037 115 HB3 ALA 14 HB3 ALA 735 -4.804 0.893 -3.433 116 H ARG 15 H ARG 736 -6.022 -1.414 -0.355 117 HA ARG 15 HA ARG 736 -8.599 -2.603 -0.961 118 HB2 ARG 15 HB2 ARG 736 -6.376 -3.476 0.892 119 HB3 ARG 15 HB3 ARG 736 -7.832 -4.410 0.559 120 HG2 ARG 15 HG2 ARG 736 -7.218 -4.681 -1.729 121 HG3 ARG 15 HG3 ARG 736 -5.875 -3.553 -1.557 122 HD2 ARG 15 HD2 ARG 736 -4.797 -5.091 0.012 123 HD3 ARG 15 HD3 ARG 736 -6.137 -6.221 -0.180 124 HE ARG 15 HE ARG 736 -5.443 -6.176 -2.642 125 HH11 ARG 15 HH11 ARG 736 -3.200 -5.802 0.032 126 HH12 ARG 15 HH12 ARG 736 -1.877 -6.518 -0.834 127 HH21 ARG 15 HH21 ARG 736 -3.696 -7.083 -3.774 128 HH22 ARG 15 HH22 ARG 736 -2.149 -7.235 -3.001 129 H ALA 16 H ALA 737 -7.193 -0.537 1.364 130 HA ALA 16 HA ALA 737 -9.166 -0.912 3.405 131 HB1 ALA 16 HB1 ALA 737 -7.329 1.433 2.907 132 HB2 ALA 16 HB2 ALA 737 -6.961 0.036 3.917 133 HB3 ALA 16 HB3 ALA 737 -8.258 1.137 4.374 134 H LYS 17 H LYS 738 -8.791 1.019 0.534 135 HA LYS 17 HA LYS 738 -11.267 2.446 0.945 136 HB2 LYS 17 HB2 LYS 738 -9.416 2.241 -1.437 137 HB3 LYS 17 HB3 LYS 738 -10.875 3.223 -1.412 138 HG2 LYS 17 HG2 LYS 738 -8.526 3.560 0.444 139 HG3 LYS 17 HG3 LYS 738 -8.846 4.536 -0.991 140 HD2 LYS 17 HD2 LYS 738 -10.956 5.287 -0.017 141 HD3 LYS 17 HD3 LYS 738 -10.659 4.293 1.409 142 HE2 LYS 17 HE2 LYS 738 -8.655 5.594 1.907 143 HE3 LYS 17 HE3 LYS 738 -8.931 6.578 0.470 144 HZ1 LYS 17 HZ1 LYS 738 -9.728 7.696 2.440 145 HZ2 LYS 17 HZ2 LYS 738 -10.730 6.392 2.824 146 HZ3 LYS 17 HZ3 LYS 738 -11.031 7.308 1.437 147 H TRP 18 H TRP 739 -13.130 2.165 -0.373 148 HA TRP 18 HA TRP 739 -13.478 -0.660 -1.087 149 HB2 TRP 18 HB2 TRP 739 -15.567 1.375 -0.275 150 HB3 TRP 18 HB3 TRP 739 -15.851 -0.336 -0.579 151 HD1 TRP 18 HD1 TRP 739 -15.237 -2.039 1.346 152 HE1 TRP 18 HE1 TRP 739 -14.569 -1.742 3.816 153 HE3 TRP 18 HE3 TRP 739 -14.247 2.977 1.320 154 HZ2 TRP 18 HZ2 TRP 739 -13.732 0.343 5.521 155 HZ3 TRP 18 HZ3 TRP 739 -13.517 4.043 3.412 156 HH2 TRP 18 HH2 TRP 739 -13.264 2.752 5.468 Start of MODEL 5 1 H1 HIS 1 H1 HIS 722 10.785 5.593 2.099 2 H2 HIS 1 H2 HIS 722 11.688 6.755 2.929 3 H3 HIS 1 H3 HIS 722 11.357 5.268 3.655 4 HA HIS 1 HA HIS 722 12.976 5.631 1.209 5 HB2 HIS 1 HB2 HIS 722 14.946 5.341 2.507 6 HB3 HIS 1 HB3 HIS 722 13.992 6.552 3.350 7 HD1 HIS 1 HD1 HIS 722 15.670 3.347 3.813 8 HD2 HIS 1 HD2 HIS 722 12.665 5.481 5.739 9 HE1 HIS 1 HE1 HIS 722 15.458 2.313 6.093 10 HE2 HIS 1 HE2 HIS 722 13.584 3.566 7.213 11 H ASP 2 H ASP 723 10.728 3.734 2.198 12 HA ASP 2 HA ASP 723 12.231 1.243 1.741 13 HB2 ASP 2 HB2 ASP 723 9.791 1.674 3.472 14 HB3 ASP 2 HB3 ASP 723 10.443 0.093 3.058 15 H LYS 3 H LYS 724 11.912 1.134 -0.417 16 HA LYS 3 HA LYS 724 9.602 1.698 -1.846 17 HB2 LYS 3 HB2 LYS 724 11.585 1.415 -3.088 18 HB3 LYS 3 HB3 LYS 724 11.915 -0.156 -2.371 19 HG2 LYS 3 HG2 LYS 724 11.194 -0.421 -4.666 20 HG3 LYS 3 HG3 LYS 724 9.989 -1.093 -3.574 21 HD2 LYS 3 HD2 LYS 724 8.868 1.215 -3.783 22 HD3 LYS 3 HD3 LYS 724 9.893 1.404 -5.212 23 HE2 LYS 3 HE2 LYS 724 7.850 0.503 -5.963 24 HE3 LYS 3 HE3 LYS 724 9.010 -0.814 -5.994 25 HZ1 LYS 3 HZ1 LYS 724 7.964 -1.750 -4.083 26 H LYS 4 H LYS 725 10.717 -1.515 -0.746 27 HA LYS 4 HA LYS 725 8.533 -2.922 -1.767 28 HB2 LYS 4 HB2 LYS 725 10.752 -3.856 -1.043 29 HB3 LYS 4 HB3 LYS 725 10.194 -3.719 0.619 30 HG2 LYS 4 HG2 LYS 725 8.440 -5.284 0.239 31 HG3 LYS 4 HG3 LYS 725 8.752 -5.280 -1.496 32 HD2 LYS 4 HD2 LYS 725 10.715 -6.228 0.585 33 HD3 LYS 4 HD3 LYS 725 9.633 -7.287 -0.319 34 HE2 LYS 4 HE2 LYS 725 10.658 -6.440 -2.419 35 HE3 LYS 4 HE3 LYS 725 11.805 -5.526 -1.443 36 HZ1 LYS 4 HZ1 LYS 725 12.542 -7.638 -0.467 37 HZ2 LYS 4 HZ2 LYS 725 12.795 -7.575 -2.136 38 HZ3 LYS 4 HZ3 LYS 725 11.509 -8.478 -1.510 39 H GLU 5 H GLU 726 9.012 -1.322 1.303 40 HA GLU 5 HA GLU 726 6.723 -2.444 2.578 41 HB2 GLU 5 HB2 GLU 726 8.289 0.061 3.211 42 HB3 GLU 5 HB3 GLU 726 7.072 -0.657 4.255 43 HG2 GLU 5 HG2 GLU 726 9.617 -2.013 3.395 44 HG3 GLU 5 HG3 GLU 726 9.376 -1.192 4.937 45 H PHE 6 H PHE 727 7.377 0.706 1.043 46 HA PHE 6 HA PHE 727 4.764 1.691 1.417 47 HB2 PHE 6 HB2 PHE 727 5.858 3.534 0.863 48 HB3 PHE 6 HB3 PHE 727 7.202 2.607 0.196 49 HD1 PHE 6 HD1 PHE 727 7.469 2.353 -2.145 50 HD2 PHE 6 HD2 PHE 727 3.977 4.215 -0.583 51 HE1 PHE 6 HE1 PHE 727 6.889 3.148 -4.397 52 HE2 PHE 6 HE2 PHE 727 3.393 5.009 -2.834 53 HZ PHE 6 HZ PHE 727 4.849 4.478 -4.742 54 H ASP 7 H ASP 728 6.237 -0.205 -1.147 55 HA ASP 7 HA ASP 728 4.109 0.006 -2.986 56 HB2 ASP 7 HB2 ASP 728 6.292 -2.030 -2.617 57 HB3 ASP 7 HB3 ASP 728 5.041 -2.249 -3.840 58 H LYS 8 H LYS 729 4.669 -2.245 -0.303 59 HA LYS 8 HA LYS 729 2.257 -3.706 -0.767 60 HB2 LYS 8 HB2 LYS 729 3.943 -4.766 0.569 61 HB3 LYS 8 HB3 LYS 729 3.997 -3.410 1.687 62 HG2 LYS 8 HG2 LYS 729 1.746 -3.919 2.448 63 HG3 LYS 8 HG3 LYS 729 1.644 -5.243 1.290 64 HD2 LYS 8 HD2 LYS 729 3.375 -6.452 2.422 65 HD3 LYS 8 HD3 LYS 729 3.693 -5.082 3.489 66 HE2 LYS 8 HE2 LYS 729 2.362 -6.860 4.573 67 HE3 LYS 8 HE3 LYS 729 1.525 -5.312 4.511 68 HZ1 LYS 8 HZ1 LYS 729 0.155 -6.074 2.751 69 HZ2 LYS 8 HZ2 LYS 729 0.149 -7.295 3.928 70 HZ3 LYS 8 HZ3 LYS 729 1.086 -7.474 2.534 71 H PHE 9 H PHE 730 3.164 -0.890 1.073 72 HA PHE 9 HA PHE 730 0.878 -0.560 2.639 73 HB2 PHE 9 HB2 PHE 730 2.905 0.548 3.164 74 HB3 PHE 9 HB3 PHE 730 3.008 1.261 1.571 75 HD1 PHE 9 HD1 PHE 730 2.937 3.484 1.678 76 HD2 PHE 9 HD2 PHE 730 0.351 1.223 4.178 77 HE1 PHE 9 HE1 PHE 730 1.922 5.575 2.515 78 HE2 PHE 9 HE2 PHE 730 -0.671 3.301 5.025 79 HZ PHE 9 HZ PHE 730 0.117 5.483 4.191 80 H GLU 10 H GLU 731 1.680 0.646 -0.605 81 HA GLU 10 HA GLU 731 -0.681 2.191 -0.886 82 HB2 GLU 10 HB2 GLU 731 -0.126 2.464 -3.153 83 HB3 GLU 10 HB3 GLU 731 1.417 2.336 -2.327 84 HG2 GLU 10 HG2 GLU 731 1.775 0.151 -3.109 85 HG3 GLU 10 HG3 GLU 731 0.098 -0.019 -3.639 86 H GLU 11 H GLU 732 0.065 -1.180 -1.398 87 HA GLU 11 HA GLU 732 -2.355 -1.841 -2.722 88 HB2 GLU 11 HB2 GLU 732 -0.574 -3.620 -1.051 89 HB3 GLU 11 HB3 GLU 732 -1.830 -4.170 -2.151 90 HG2 GLU 11 HG2 GLU 732 -0.589 -3.209 -4.028 91 HG3 GLU 11 HG3 GLU 732 0.676 -2.695 -2.914 92 H GLU 12 H GLU 733 -1.351 -1.565 0.584 93 HA GLU 12 HA GLU 733 -3.532 -2.891 1.796 94 HB2 GLU 12 HB2 GLU 733 -1.768 -0.712 2.934 95 HB3 GLU 12 HB3 GLU 733 -2.812 -1.768 3.865 96 HG2 GLU 12 HG2 GLU 733 -0.415 -2.612 2.257 97 HG3 GLU 12 HG3 GLU 733 -0.495 -2.463 4.010 98 H ARG 13 H ARG 734 -2.921 0.515 1.021 99 HA ARG 13 HA ARG 734 -5.305 1.497 2.203 100 HB2 ARG 13 HB2 ARG 734 -4.850 3.578 1.045 101 HB3 ARG 13 HB3 ARG 734 -3.347 2.939 1.697 102 HG2 ARG 13 HG2 ARG 734 -2.717 2.115 -0.486 103 HG3 ARG 13 HG3 ARG 734 -4.255 2.655 -1.156 104 HD2 ARG 13 HD2 ARG 734 -3.652 4.976 -0.611 105 HD3 ARG 13 HD3 ARG 734 -2.093 4.411 -0.002 106 HE ARG 13 HE ARG 734 -2.361 3.430 -2.583 107 HH11 ARG 13 HH11 ARG 734 -2.136 6.566 -1.039 108 HH12 ARG 13 HH12 ARG 734 -1.373 7.320 -2.401 109 HH21 ARG 13 HH21 ARG 734 -1.374 4.420 -4.377 110 HH22 ARG 13 HH22 ARG 734 -0.940 6.098 -4.301 111 H ALA 14 H ALA 735 -4.504 0.358 -1.028 112 HA ALA 14 HA ALA 735 -6.941 1.201 -2.230 113 HB1 ALA 14 HB1 ALA 735 -6.258 -0.177 -4.124 114 HB2 ALA 14 HB2 ALA 735 -4.988 -0.907 -3.142 115 HB3 ALA 14 HB3 ALA 735 -4.916 0.808 -3.544 116 H ARG 15 H ARG 736 -5.874 -1.715 -0.624 117 HA ARG 15 HA ARG 736 -8.345 -3.099 -1.219 118 HB2 ARG 15 HB2 ARG 736 -6.009 -3.842 0.548 119 HB3 ARG 15 HB3 ARG 736 -7.407 -4.872 0.273 120 HG2 ARG 15 HG2 ARG 736 -6.890 -4.921 -2.123 121 HG3 ARG 15 HG3 ARG 736 -5.475 -3.912 -1.826 122 HD2 ARG 15 HD2 ARG 736 -4.577 -5.668 -0.342 123 HD3 ARG 15 HD3 ARG 736 -5.962 -6.683 -0.741 124 HE ARG 15 HE ARG 736 -4.803 -5.952 -3.145 125 HH11 ARG 15 HH11 ARG 736 -3.922 -7.793 -0.303 126 HH12 ARG 15 HH12 ARG 736 -2.752 -8.762 -1.139 127 HH21 ARG 15 HH21 ARG 736 -3.262 -7.242 -4.246 128 HH22 ARG 15 HH22 ARG 736 -2.399 -8.468 -3.377 129 H ALA 16 H ALA 737 -7.551 -0.670 0.798 130 HA ALA 16 HA ALA 737 -9.325 -1.512 2.961 131 HB1 ALA 16 HB1 ALA 737 -8.640 0.541 4.085 132 HB2 ALA 16 HB2 ALA 737 -7.723 1.028 2.662 133 HB3 ALA 16 HB3 ALA 737 -7.232 -0.393 3.582 134 H LYS 17 H LYS 738 -8.989 1.078 0.539 135 HA LYS 17 HA LYS 738 -11.816 1.748 1.006 136 HB2 LYS 17 HB2 LYS 738 -9.644 3.364 -0.331 137 HB3 LYS 17 HB3 LYS 738 -11.318 3.873 -0.167 138 HG2 LYS 17 HG2 LYS 738 -11.030 3.702 2.316 139 HG3 LYS 17 HG3 LYS 738 -9.310 3.441 2.027 140 HD2 LYS 17 HD2 LYS 738 -10.899 5.863 1.177 141 HD3 LYS 17 HD3 LYS 738 -9.784 5.787 2.541 142 HE2 LYS 17 HE2 LYS 738 -9.038 5.350 -0.350 143 HE3 LYS 17 HE3 LYS 738 -8.781 6.840 0.553 144 HZ1 LYS 17 HZ1 LYS 738 -7.278 5.714 2.011 145 HZ2 LYS 17 HZ2 LYS 738 -6.798 5.411 0.418 146 HZ3 LYS 17 HZ3 LYS 738 -7.608 4.218 1.296 147 H TRP 18 H TRP 739 -12.905 0.348 -0.258 148 HA TRP 18 HA TRP 739 -12.164 0.061 -3.061 149 HB2 TRP 18 HB2 TRP 739 -14.401 -1.229 -1.480 150 HB3 TRP 18 HB3 TRP 739 -13.989 -1.603 -3.148 151 HD1 TRP 18 HD1 TRP 739 -13.042 -2.416 0.403 152 HE1 TRP 18 HE1 TRP 739 -11.190 -4.206 0.409 153 HE3 TRP 18 HE3 TRP 739 -11.864 -2.383 -4.572 154 HZ2 TRP 18 HZ2 TRP 739 -9.466 -5.440 -1.450 155 HZ3 TRP 18 HZ3 TRP 739 -10.102 -3.898 -5.376 156 HH2 TRP 18 HH2 TRP 739 -8.928 -5.394 -3.846 Start of MODEL 6 1 H1 HIS 1 H1 HIS 722 9.942 6.188 0.522 2 H2 HIS 1 H2 HIS 722 10.097 7.287 1.794 3 H3 HIS 1 H3 HIS 722 9.605 5.701 2.105 4 HA HIS 1 HA HIS 722 12.244 6.527 1.059 5 HB2 HIS 1 HB2 HIS 722 11.931 7.099 3.434 6 HB3 HIS 1 HB3 HIS 722 11.464 5.438 3.774 7 HD1 HIS 1 HD1 HIS 722 14.478 7.513 2.838 8 HD2 HIS 1 HD2 HIS 722 13.556 3.684 4.176 9 HE1 HIS 1 HE1 HIS 722 16.676 6.466 3.460 10 HE2 HIS 1 HE2 HIS 722 16.106 4.127 4.195 11 H ASP 2 H ASP 723 10.516 3.802 2.605 12 HA ASP 2 HA ASP 723 12.244 1.955 1.170 13 HB2 ASP 2 HB2 ASP 723 10.169 1.558 3.321 14 HB3 ASP 2 HB3 ASP 723 10.949 0.214 2.494 15 H LYS 3 H LYS 724 11.733 1.570 -0.816 16 HA LYS 3 HA LYS 724 9.302 1.811 -2.107 17 HB2 LYS 3 HB2 LYS 724 11.208 1.629 -3.467 18 HB3 LYS 3 HB3 LYS 724 11.772 0.182 -2.645 19 HG2 LYS 3 HG2 LYS 724 10.998 -0.422 -4.828 20 HG3 LYS 3 HG3 LYS 724 9.877 -1.063 -3.634 21 HD2 LYS 3 HD2 LYS 724 8.549 1.093 -4.070 22 HD3 LYS 3 HD3 LYS 724 9.535 1.216 -5.532 23 HE2 LYS 3 HE2 LYS 724 7.577 0.056 -6.142 24 HE3 LYS 3 HE3 LYS 724 8.852 -1.148 -6.051 25 HZ1 LYS 3 HZ1 LYS 724 7.891 -1.995 -4.077 26 H LYS 4 H LYS 725 10.763 -1.142 -0.756 27 HA LYS 4 HA LYS 725 8.764 -2.912 -1.540 28 HB2 LYS 4 HB2 LYS 725 11.060 -3.490 -0.733 29 HB3 LYS 4 HB3 LYS 725 10.522 -3.135 0.902 30 HG2 LYS 4 HG2 LYS 725 8.891 -4.905 0.794 31 HG3 LYS 4 HG3 LYS 725 9.316 -5.213 -0.890 32 HD2 LYS 4 HD2 LYS 725 11.594 -5.814 -0.190 33 HD3 LYS 4 HD3 LYS 725 11.141 -5.536 1.490 34 HE2 LYS 4 HE2 LYS 725 11.076 -7.907 0.958 35 HE3 LYS 4 HE3 LYS 725 9.463 -7.304 1.334 36 HZ1 LYS 4 HZ1 LYS 725 9.009 -7.172 -1.040 37 HZ2 LYS 4 HZ2 LYS 725 9.420 -8.746 -0.591 38 HZ3 LYS 4 HZ3 LYS 725 10.549 -7.775 -1.392 39 H GLU 5 H GLU 726 9.064 -0.936 1.353 40 HA GLU 5 HA GLU 726 6.911 -2.202 2.733 41 HB2 GLU 5 HB2 GLU 726 8.245 0.469 3.199 42 HB3 GLU 5 HB3 GLU 726 7.101 -0.292 4.297 43 HG2 GLU 5 HG2 GLU 726 9.803 -1.358 3.509 44 HG3 GLU 5 HG3 GLU 726 9.365 -0.645 5.060 45 H PHE 6 H PHE 727 7.234 0.878 0.981 46 HA PHE 6 HA PHE 727 4.531 1.607 1.358 47 HB2 PHE 6 HB2 PHE 727 5.949 3.380 0.887 48 HB3 PHE 6 HB3 PHE 727 6.679 2.578 -0.504 49 HD1 PHE 6 HD1 PHE 727 3.795 4.458 0.743 50 HD2 PHE 6 HD2 PHE 727 5.613 2.674 -2.667 51 HE1 PHE 6 HE1 PHE 727 2.233 5.666 -0.718 52 HE2 PHE 6 HE2 PHE 727 4.053 3.883 -4.132 53 HZ PHE 6 HZ PHE 727 2.359 5.379 -3.159 54 H ASP 7 H ASP 728 6.144 -0.314 -1.116 55 HA ASP 7 HA ASP 728 4.011 -0.334 -2.958 56 HB2 ASP 7 HB2 ASP 728 6.309 -2.206 -2.492 57 HB3 ASP 7 HB3 ASP 728 5.045 -2.613 -3.652 58 H LYS 8 H LYS 729 4.732 -2.462 -0.211 59 HA LYS 8 HA LYS 729 2.416 -4.082 -0.553 60 HB2 LYS 8 HB2 LYS 729 4.202 -4.911 0.828 61 HB3 LYS 8 HB3 LYS 729 4.134 -3.492 1.864 62 HG2 LYS 8 HG2 LYS 729 1.866 -4.183 2.582 63 HG3 LYS 8 HG3 LYS 729 2.054 -5.656 1.629 64 HD2 LYS 8 HD2 LYS 729 3.935 -6.339 2.978 65 HD3 LYS 8 HD3 LYS 729 3.891 -4.816 3.867 66 HE2 LYS 8 HE2 LYS 729 2.868 -6.640 5.141 67 HE3 LYS 8 HE3 LYS 729 1.703 -5.373 4.760 68 HZ1 LYS 8 HZ1 LYS 729 1.993 -7.910 3.244 69 HZ2 LYS 8 HZ2 LYS 729 0.816 -6.721 2.996 70 HZ3 LYS 8 HZ3 LYS 729 0.818 -7.621 4.424 71 H PHE 9 H PHE 730 3.143 -1.188 1.269 72 HA PHE 9 HA PHE 730 0.768 -1.026 2.768 73 HB2 PHE 9 HB2 PHE 730 2.538 0.151 3.631 74 HB3 PHE 9 HB3 PHE 730 3.078 0.714 2.074 75 HD1 PHE 9 HD1 PHE 730 3.026 2.932 1.759 76 HD2 PHE 9 HD2 PHE 730 0.070 1.146 4.254 77 HE1 PHE 9 HE1 PHE 730 2.060 5.158 2.214 78 HE2 PHE 9 HE2 PHE 730 -0.895 3.363 4.712 79 HZ PHE 9 HZ PHE 730 0.101 5.370 3.692 80 H GLU 10 H GLU 731 1.698 0.410 -0.332 81 HA GLU 10 HA GLU 731 -0.589 2.051 -0.563 82 HB2 GLU 10 HB2 GLU 731 0.041 2.505 -2.770 83 HB3 GLU 10 HB3 GLU 731 1.558 2.210 -1.937 84 HG2 GLU 10 HG2 GLU 731 1.781 0.067 -2.918 85 HG3 GLU 10 HG3 GLU 731 0.125 0.103 -3.529 86 H GLU 11 H GLU 732 0.024 -1.296 -1.473 87 HA GLU 11 HA GLU 732 -2.393 -1.676 -2.904 88 HB2 GLU 11 HB2 GLU 732 -0.744 -3.710 -1.403 89 HB3 GLU 11 HB3 GLU 732 -2.001 -4.082 -2.570 90 HG2 GLU 11 HG2 GLU 732 -0.674 -3.014 -4.325 91 HG3 GLU 11 HG3 GLU 732 0.591 -2.672 -3.143 92 H GLU 12 H GLU 733 -1.451 -1.972 0.430 93 HA GLU 12 HA GLU 733 -3.796 -3.255 1.353 94 HB2 GLU 12 HB2 GLU 733 -1.694 -1.641 2.796 95 HB3 GLU 12 HB3 GLU 733 -2.999 -2.480 3.617 96 HG2 GLU 12 HG2 GLU 733 -2.135 -4.568 2.380 97 HG3 GLU 12 HG3 GLU 733 -0.674 -3.615 2.120 98 H ARG 13 H ARG 734 -2.780 0.145 1.296 99 HA ARG 13 HA ARG 734 -5.151 1.109 2.530 100 HB2 ARG 13 HB2 ARG 734 -4.396 3.317 1.921 101 HB3 ARG 13 HB3 ARG 734 -3.021 2.379 2.485 102 HG2 ARG 13 HG2 ARG 734 -2.351 1.987 0.164 103 HG3 ARG 13 HG3 ARG 734 -3.712 2.967 -0.385 104 HD2 ARG 13 HD2 ARG 734 -2.788 4.873 0.902 105 HD3 ARG 13 HD3 ARG 734 -1.385 3.882 1.296 106 HE ARG 13 HE ARG 734 -1.636 3.862 -1.470 107 HH11 ARG 13 HH11 ARG 734 -1.080 6.207 1.061 108 HH12 ARG 13 HH12 ARG 734 -0.148 7.269 0.055 109 HH21 ARG 13 HH21 ARG 734 -0.379 5.245 -2.805 110 HH22 ARG 13 HH22 ARG 734 0.262 6.717 -2.143 111 H ALA 14 H ALA 735 -4.219 0.464 -0.776 112 HA ALA 14 HA ALA 735 -6.407 1.734 -2.037 113 HB1 ALA 14 HB1 ALA 735 -5.828 0.383 -3.983 114 HB2 ALA 14 HB2 ALA 735 -4.776 -0.622 -2.985 115 HB3 ALA 14 HB3 ALA 735 -4.386 1.078 -3.249 116 H ARG 15 H ARG 736 -5.869 -1.623 -0.996 117 HA ARG 15 HA ARG 736 -8.446 -2.545 -1.738 118 HB2 ARG 15 HB2 ARG 736 -6.476 -3.630 0.284 119 HB3 ARG 15 HB3 ARG 736 -7.949 -4.459 -0.200 120 HG2 ARG 15 HG2 ARG 736 -7.111 -4.460 -2.537 121 HG3 ARG 15 HG3 ARG 736 -5.593 -3.785 -1.944 122 HD2 ARG 15 HD2 ARG 736 -6.800 -6.410 -1.081 123 HD3 ARG 15 HD3 ARG 736 -5.493 -6.228 -2.243 124 HE ARG 15 HE ARG 736 -5.316 -5.599 0.629 125 HH11 ARG 15 HH11 ARG 736 -3.786 -6.383 -2.427 126 HH12 ARG 15 HH12 ARG 736 -2.235 -6.684 -1.716 127 HH21 ARG 15 HH21 ARG 736 -3.263 -6.001 1.567 128 HH22 ARG 15 HH22 ARG 736 -1.933 -6.468 0.553 129 H ALA 16 H ALA 737 -7.294 -0.700 0.903 130 HA ALA 16 HA ALA 737 -9.556 -1.233 2.614 131 HB1 ALA 16 HB1 ALA 737 -8.604 0.476 4.066 132 HB2 ALA 16 HB2 ALA 737 -7.435 0.900 2.815 133 HB3 ALA 16 HB3 ALA 737 -7.372 -0.689 3.579 134 H LYS 17 H LYS 738 -8.798 0.860 0.012 135 HA LYS 17 HA LYS 738 -10.867 2.783 0.727 136 HB2 LYS 17 HB2 LYS 738 -8.663 3.525 -0.209 137 HB3 LYS 17 HB3 LYS 738 -9.094 2.739 -1.720 138 HG2 LYS 17 HG2 LYS 738 -11.008 4.223 -1.966 139 HG3 LYS 17 HG3 LYS 738 -10.611 4.997 -0.430 140 HD2 LYS 17 HD2 LYS 738 -8.417 5.651 -1.383 141 HD3 LYS 17 HD3 LYS 738 -8.924 4.974 -2.932 142 HE2 LYS 17 HE2 LYS 738 -10.828 6.537 -2.961 143 HE3 LYS 17 HE3 LYS 738 -10.257 7.236 -1.448 144 HZ1 LYS 17 HZ1 LYS 738 -9.565 8.563 -3.335 145 HZ2 LYS 17 HZ2 LYS 738 -8.782 7.236 -4.023 146 HZ3 LYS 17 HZ3 LYS 738 -8.213 7.888 -2.575 147 H TRP 18 H TRP 739 -10.073 0.652 -2.028 148 HA TRP 18 HA TRP 739 -12.947 0.653 -2.685 149 HB2 TRP 18 HB2 TRP 739 -11.302 1.728 -4.354 150 HB3 TRP 18 HB3 TRP 739 -10.752 0.089 -4.676 151 HD1 TRP 18 HD1 TRP 739 -13.906 2.279 -4.992 152 HE1 TRP 18 HE1 TRP 739 -15.395 1.301 -6.847 153 HE3 TRP 18 HE3 TRP 739 -11.255 -1.978 -6.009 154 HZ2 TRP 18 HZ2 TRP 739 -15.442 -0.972 -8.518 155 HZ3 TRP 18 HZ3 TRP 739 -12.092 -3.498 -7.752 156 HH2 TRP 18 HH2 TRP 739 -14.143 -3.006 -8.979 Start of MODEL 7 1 H1 HIS 1 H1 HIS 722 10.938 4.571 4.306 2 H2 HIS 1 H2 HIS 722 9.601 4.750 3.289 3 H3 HIS 1 H3 HIS 722 10.176 6.072 4.165 4 HA HIS 1 HA HIS 722 10.776 6.130 1.806 5 HB2 HIS 1 HB2 HIS 722 13.157 6.676 2.173 6 HB3 HIS 1 HB3 HIS 722 12.116 7.365 3.408 7 HD1 HIS 1 HD1 HIS 722 12.625 6.774 5.803 8 HD2 HIS 1 HD2 HIS 722 14.744 4.447 3.091 9 HE1 HIS 1 HE1 HIS 722 14.314 5.514 7.169 10 HE2 HIS 1 HE2 HIS 722 15.502 4.023 5.528 11 H ASP 2 H ASP 723 10.211 3.315 2.283 12 HA ASP 2 HA ASP 723 12.444 2.145 0.767 13 HB2 ASP 2 HB2 ASP 723 10.863 0.911 3.027 14 HB3 ASP 2 HB3 ASP 723 11.839 -0.042 1.915 15 H LYS 3 H LYS 724 11.927 1.219 -1.043 16 HA LYS 3 HA LYS 724 9.489 1.501 -2.302 17 HB2 LYS 3 HB2 LYS 724 11.432 1.161 -3.624 18 HB3 LYS 3 HB3 LYS 724 11.811 -0.353 -2.815 19 HG2 LYS 3 HG2 LYS 724 10.961 -0.826 -5.012 20 HG3 LYS 3 HG3 LYS 724 9.782 -1.350 -3.814 21 HD2 LYS 3 HD2 LYS 724 8.712 0.952 -4.199 22 HD3 LYS 3 HD3 LYS 724 9.698 0.993 -5.667 23 HE2 LYS 3 HE2 LYS 724 7.591 0.090 -6.254 24 HE3 LYS 3 HE3 LYS 724 8.742 -1.236 -6.261 25 HZ1 LYS 3 HZ1 LYS 724 7.777 -2.060 -4.265 26 H LYS 4 H LYS 725 10.817 -1.411 -0.769 27 HA LYS 4 HA LYS 725 8.824 -3.205 -1.448 28 HB2 LYS 4 HB2 LYS 725 11.028 -3.751 -0.445 29 HB3 LYS 4 HB3 LYS 725 10.450 -3.136 1.097 30 HG2 LYS 4 HG2 LYS 725 8.650 -4.858 1.025 31 HG3 LYS 4 HG3 LYS 725 9.433 -5.515 -0.413 32 HD2 LYS 4 HD2 LYS 725 11.479 -5.895 0.863 33 HD3 LYS 4 HD3 LYS 725 10.715 -5.215 2.300 34 HE2 LYS 4 HE2 LYS 725 9.014 -7.008 2.188 35 HE3 LYS 4 HE3 LYS 725 9.884 -7.707 0.827 36 HZ1 LYS 4 HZ1 LYS 725 10.943 -7.354 3.577 37 HZ2 LYS 4 HZ2 LYS 725 11.814 -7.984 2.270 38 HZ3 LYS 4 HZ3 LYS 725 10.471 -8.816 2.867 39 H GLU 5 H GLU 726 9.070 -1.090 1.378 40 HA GLU 5 HA GLU 726 6.792 -2.214 2.666 41 HB2 GLU 5 HB2 GLU 726 8.148 0.429 3.215 42 HB3 GLU 5 HB3 GLU 726 7.073 -0.440 4.300 43 HG2 GLU 5 HG2 GLU 726 8.711 -2.295 4.364 44 HG3 GLU 5 HG3 GLU 726 9.804 -1.315 3.386 45 H PHE 6 H PHE 727 7.373 0.778 0.833 46 HA PHE 6 HA PHE 727 4.757 1.783 1.187 47 HB2 PHE 6 HB2 PHE 727 6.330 3.389 0.631 48 HB3 PHE 6 HB3 PHE 727 6.974 2.457 -0.720 49 HD1 PHE 6 HD1 PHE 727 5.910 2.560 -2.888 50 HD2 PHE 6 HD2 PHE 727 4.296 4.671 0.435 51 HE1 PHE 6 HE1 PHE 727 4.478 3.858 -4.407 52 HE2 PHE 6 HE2 PHE 727 2.856 5.966 -1.079 53 HZ PHE 6 HZ PHE 727 2.945 5.561 -3.506 54 H ASP 7 H ASP 728 6.181 -0.291 -1.298 55 HA ASP 7 HA ASP 728 4.001 -0.184 -3.080 56 HB2 ASP 7 HB2 ASP 728 6.195 -2.196 -2.668 57 HB3 ASP 7 HB3 ASP 728 4.900 -2.493 -3.827 58 H LYS 8 H LYS 729 4.650 -2.283 -0.300 59 HA LYS 8 HA LYS 729 2.221 -3.758 -0.586 60 HB2 LYS 8 HB2 LYS 729 3.978 -3.276 1.823 61 HB3 LYS 8 HB3 LYS 729 2.587 -4.352 1.820 62 HG2 LYS 8 HG2 LYS 729 3.700 -5.617 -0.036 63 HG3 LYS 8 HG3 LYS 729 5.139 -4.638 0.264 64 HD2 LYS 8 HD2 LYS 729 5.215 -5.420 2.560 65 HD3 LYS 8 HD3 LYS 729 3.738 -6.351 2.309 66 HE2 LYS 8 HE2 LYS 729 4.931 -7.624 0.532 67 HE3 LYS 8 HE3 LYS 729 6.410 -6.779 0.990 68 HZ1 LYS 8 HZ1 LYS 729 6.308 -8.909 2.073 69 HZ2 LYS 8 HZ2 LYS 729 4.790 -8.556 2.727 70 HZ3 LYS 8 HZ3 LYS 729 6.147 -7.689 3.238 71 H PHE 9 H PHE 730 3.190 -0.879 1.149 72 HA PHE 9 HA PHE 730 0.927 -0.568 2.766 73 HB2 PHE 9 HB2 PHE 730 2.668 0.674 3.517 74 HB3 PHE 9 HB3 PHE 730 3.259 1.020 1.916 75 HD1 PHE 9 HD1 PHE 730 3.322 3.195 1.324 76 HD2 PHE 9 HD2 PHE 730 0.264 1.876 3.986 77 HE1 PHE 9 HE1 PHE 730 2.458 5.501 1.487 78 HE2 PHE 9 HE2 PHE 730 -0.594 4.177 4.151 79 HZ PHE 9 HZ PHE 730 0.501 5.991 2.901 80 H GLU 10 H GLU 731 1.700 0.766 -0.421 81 HA GLU 10 HA GLU 731 -0.596 2.378 -0.644 82 HB2 GLU 10 HB2 GLU 731 -0.120 2.576 -2.966 83 HB3 GLU 10 HB3 GLU 731 1.438 2.442 -2.166 84 HG2 GLU 10 HG2 GLU 731 1.749 0.236 -2.902 85 HG3 GLU 10 HG3 GLU 731 0.055 0.068 -3.361 86 H GLU 11 H GLU 732 -0.032 -1.021 -1.404 87 HA GLU 11 HA GLU 732 -2.613 -1.373 -2.579 88 HB2 GLU 11 HB2 GLU 732 -0.606 -3.433 -1.673 89 HB3 GLU 11 HB3 GLU 732 -2.049 -3.769 -2.622 90 HG2 GLU 11 HG2 GLU 732 -1.093 -2.084 -4.300 91 HG3 GLU 11 HG3 GLU 732 0.422 -2.286 -3.425 92 H GLU 12 H GLU 733 -1.337 -1.529 0.612 93 HA GLU 12 HA GLU 733 -3.296 -3.205 1.784 94 HB2 GLU 12 HB2 GLU 733 -1.463 -1.100 2.912 95 HB3 GLU 12 HB3 GLU 733 -2.620 -1.954 3.924 96 HG2 GLU 12 HG2 GLU 733 -0.396 -3.198 2.324 97 HG3 GLU 12 HG3 GLU 733 -0.434 -2.973 4.074 98 H ARG 13 H ARG 734 -3.017 0.317 1.554 99 HA ARG 13 HA ARG 734 -5.540 0.832 2.756 100 HB2 ARG 13 HB2 ARG 734 -5.242 3.125 1.885 101 HB3 ARG 13 HB3 ARG 734 -3.808 2.544 2.717 102 HG2 ARG 13 HG2 ARG 734 -2.763 2.042 0.569 103 HG3 ARG 13 HG3 ARG 734 -4.202 2.629 -0.264 104 HD2 ARG 13 HD2 ARG 734 -3.858 4.841 0.715 105 HD3 ARG 13 HD3 ARG 734 -2.417 4.249 1.542 106 HE ARG 13 HE ARG 734 -2.325 3.847 -1.298 107 HH11 ARG 13 HH11 ARG 734 -1.803 6.176 1.253 108 HH12 ARG 13 HH12 ARG 734 -0.640 7.096 0.351 109 HH21 ARG 13 HH21 ARG 734 -0.810 5.062 -2.500 110 HH22 ARG 13 HH22 ARG 734 -0.068 6.460 -1.781 111 H ALA 14 H ALA 735 -4.438 0.241 -0.504 112 HA ALA 14 HA ALA 735 -6.788 1.060 -1.859 113 HB1 ALA 14 HB1 ALA 735 -4.668 -0.881 -2.760 114 HB2 ALA 14 HB2 ALA 735 -4.612 0.870 -2.965 115 HB3 ALA 14 HB3 ALA 735 -5.852 -0.075 -3.788 116 H ARG 15 H ARG 736 -6.072 -1.725 0.002 117 HA ARG 15 HA ARG 736 -7.822 -3.582 -1.196 118 HB2 ARG 15 HB2 ARG 736 -7.046 -3.275 1.709 119 HB3 ARG 15 HB3 ARG 736 -7.908 -4.654 1.050 120 HG2 ARG 15 HG2 ARG 736 -5.943 -5.077 -0.431 121 HG3 ARG 15 HG3 ARG 736 -5.088 -3.803 0.441 122 HD2 ARG 15 HD2 ARG 736 -5.510 -5.051 2.550 123 HD3 ARG 15 HD3 ARG 736 -6.204 -6.355 1.595 124 HE ARG 15 HE ARG 736 -3.370 -5.546 1.626 125 HH11 ARG 15 HH11 ARG 736 -5.857 -7.830 0.691 126 HH12 ARG 15 HH12 ARG 736 -4.737 -9.114 0.379 127 HH21 ARG 15 HH21 ARG 736 -1.900 -7.240 1.229 128 HH22 ARG 15 HH22 ARG 736 -2.483 -8.780 0.681 129 H ALA 16 H ALA 737 -8.355 -0.806 0.797 130 HA ALA 16 HA ALA 737 -11.173 -1.552 1.175 131 HB1 ALA 16 HB1 ALA 737 -11.203 0.064 3.008 132 HB2 ALA 16 HB2 ALA 737 -9.514 0.465 2.686 133 HB3 ALA 16 HB3 ALA 737 -9.946 -1.153 3.246 134 H LYS 17 H LYS 738 -9.072 1.196 0.323 135 HA LYS 17 HA LYS 738 -11.223 2.304 -1.310 136 HB2 LYS 17 HB2 LYS 738 -11.049 4.513 -0.284 137 HB3 LYS 17 HB3 LYS 738 -11.516 3.323 0.925 138 HG2 LYS 17 HG2 LYS 738 -9.217 3.228 1.731 139 HG3 LYS 17 HG3 LYS 738 -8.740 4.404 0.509 140 HD2 LYS 17 HD2 LYS 738 -10.323 6.024 1.523 141 HD3 LYS 17 HD3 LYS 738 -10.641 4.850 2.802 142 HE2 LYS 17 HE2 LYS 738 -8.990 6.499 3.517 143 HE3 LYS 17 HE3 LYS 738 -8.282 4.887 3.432 144 HZ1 LYS 17 HZ1 LYS 738 -6.804 6.532 2.484 145 HZ2 LYS 17 HZ2 LYS 738 -7.990 7.023 1.386 146 HZ3 LYS 17 HZ3 LYS 738 -7.328 5.468 1.279 147 H TRP 18 H TRP 739 -10.293 4.457 -2.350 148 HA TRP 18 HA TRP 739 -7.535 3.865 -3.183 149 HB2 TRP 18 HB2 TRP 739 -9.327 3.812 -4.955 150 HB3 TRP 18 HB3 TRP 739 -9.578 5.532 -4.669 151 HD1 TRP 18 HD1 TRP 739 -6.926 3.093 -6.021 152 HE1 TRP 18 HE1 TRP 739 -5.326 4.394 -7.562 153 HE3 TRP 18 HE3 TRP 739 -8.705 7.814 -5.224 154 HZ2 TRP 18 HZ2 TRP 739 -4.883 7.075 -8.337 155 HZ3 TRP 18 HZ3 TRP 739 -7.640 9.691 -6.403 156 HH2 TRP 18 HH2 TRP 739 -5.769 9.329 -7.925 Start of MODEL 8 1 H1 HIS 1 H1 HIS 722 14.309 3.676 0.669 2 H2 HIS 1 H2 HIS 722 15.920 3.387 1.073 3 H3 HIS 1 H3 HIS 722 14.837 3.920 2.257 4 HA HIS 1 HA HIS 722 14.703 1.324 0.841 5 HB2 HIS 1 HB2 HIS 722 15.532 2.010 3.667 6 HB3 HIS 1 HB3 HIS 722 15.224 0.378 3.095 7 HD1 HIS 1 HD1 HIS 722 17.802 3.015 3.173 8 HD2 HIS 1 HD2 HIS 722 17.154 -0.596 1.220 9 HE1 HIS 1 HE1 HIS 722 20.024 2.365 2.194 10 HE2 HIS 1 HE2 HIS 722 19.642 0.097 1.165 11 H ASP 2 H ASP 723 12.506 2.744 0.595 12 HA ASP 2 HA ASP 723 10.714 1.563 2.599 13 HB2 ASP 2 HB2 ASP 723 9.255 3.517 2.455 14 HB3 ASP 2 HB3 ASP 723 10.835 3.948 3.089 15 H LYS 3 H LYS 724 11.645 1.540 -0.485 16 HA LYS 3 HA LYS 724 9.375 1.743 -2.056 17 HB2 LYS 3 HB2 LYS 724 11.467 1.507 -3.159 18 HB3 LYS 3 HB3 LYS 724 11.806 -0.016 -2.347 19 HG2 LYS 3 HG2 LYS 724 11.183 -0.420 -4.656 20 HG3 LYS 3 HG3 LYS 724 9.958 -1.070 -3.575 21 HD2 LYS 3 HD2 LYS 724 8.789 1.202 -3.948 22 HD3 LYS 3 HD3 LYS 724 9.857 1.330 -5.349 23 HE2 LYS 3 HE2 LYS 724 7.849 0.347 -6.105 24 HE3 LYS 3 HE3 LYS 724 9.044 -0.935 -6.046 25 HZ1 LYS 3 HZ1 LYS 724 7.963 -1.829 -4.143 26 H LYS 4 H LYS 725 10.705 -1.273 -0.660 27 HA LYS 4 HA LYS 725 8.641 -2.932 -1.516 28 HB2 LYS 4 HB2 LYS 725 10.853 -3.687 -0.662 29 HB3 LYS 4 HB3 LYS 725 10.333 -3.262 0.964 30 HG2 LYS 4 HG2 LYS 725 8.479 -4.861 0.756 31 HG3 LYS 4 HG3 LYS 725 9.094 -5.311 -0.831 32 HD2 LYS 4 HD2 LYS 725 11.126 -6.154 0.130 33 HD3 LYS 4 HD3 LYS 725 10.670 -5.545 1.722 34 HE2 LYS 4 HE2 LYS 725 9.243 -7.692 0.155 35 HE3 LYS 4 HE3 LYS 725 10.273 -7.943 1.564 36 HZ1 LYS 4 HZ1 LYS 725 7.941 -7.976 2.173 37 HZ2 LYS 4 HZ2 LYS 725 7.714 -6.431 1.532 38 HZ3 LYS 4 HZ3 LYS 725 8.704 -6.644 2.883 39 H GLU 5 H GLU 726 8.987 -0.970 1.354 40 HA GLU 5 HA GLU 726 6.776 -2.061 2.748 41 HB2 GLU 5 HB2 GLU 726 8.559 -0.933 3.935 42 HB3 GLU 5 HB3 GLU 726 8.253 0.560 3.053 43 HG2 GLU 5 HG2 GLU 726 6.089 0.756 4.094 44 HG3 GLU 5 HG3 GLU 726 6.326 -0.772 4.939 45 H PHE 6 H PHE 727 7.226 0.932 0.862 46 HA PHE 6 HA PHE 727 4.547 1.783 1.167 47 HB2 PHE 6 HB2 PHE 727 5.962 3.518 0.690 48 HB3 PHE 6 HB3 PHE 727 6.834 2.629 -0.557 49 HD1 PHE 6 HD1 PHE 727 3.615 4.317 0.196 50 HD2 PHE 6 HD2 PHE 727 6.284 2.924 -2.810 51 HE1 PHE 6 HE1 PHE 727 2.288 5.477 -1.514 52 HE2 PHE 6 HE2 PHE 727 4.958 4.086 -4.524 53 HZ PHE 6 HZ PHE 727 2.960 5.363 -3.878 54 H ASP 7 H ASP 728 6.159 -0.151 -1.319 55 HA ASP 7 HA ASP 728 4.014 -0.165 -3.151 56 HB2 ASP 7 HB2 ASP 728 6.284 -2.089 -2.686 57 HB3 ASP 7 HB3 ASP 728 5.066 -2.377 -3.926 58 H LYS 8 H LYS 729 4.706 -2.156 -0.339 59 HA LYS 8 HA LYS 729 2.418 -3.847 -0.697 60 HB2 LYS 8 HB2 LYS 729 4.425 -4.512 0.604 61 HB3 LYS 8 HB3 LYS 729 4.032 -3.285 1.799 62 HG2 LYS 8 HG2 LYS 729 1.969 -4.436 2.340 63 HG3 LYS 8 HG3 LYS 729 2.295 -5.638 1.089 64 HD2 LYS 8 HD2 LYS 729 4.356 -6.276 2.274 65 HD3 LYS 8 HD3 LYS 729 3.962 -5.123 3.547 66 HE2 LYS 8 HE2 LYS 729 3.322 -7.379 4.192 67 HE3 LYS 8 HE3 LYS 729 1.903 -6.348 4.022 68 HZ1 LYS 8 HZ1 LYS 729 2.872 -8.273 1.979 69 HZ2 LYS 8 HZ2 LYS 729 1.484 -7.319 1.863 70 HZ3 LYS 8 HZ3 LYS 729 1.575 -8.538 3.032 71 H PHE 9 H PHE 730 3.171 -0.939 1.084 72 HA PHE 9 HA PHE 730 0.847 -0.814 2.677 73 HB2 PHE 9 HB2 PHE 730 2.580 0.402 3.524 74 HB3 PHE 9 HB3 PHE 730 3.132 0.927 1.958 75 HD1 PHE 9 HD1 PHE 730 0.142 1.432 4.147 76 HD2 PHE 9 HD2 PHE 730 3.064 3.133 1.559 77 HE1 PHE 9 HE1 PHE 730 -0.811 3.665 4.551 78 HE2 PHE 9 HE2 PHE 730 2.103 5.374 1.950 79 HZ PHE 9 HZ PHE 730 0.167 5.638 3.451 80 H GLU 10 H GLU 731 1.674 0.545 -0.459 81 HA GLU 10 HA GLU 731 -0.634 2.136 -0.754 82 HB2 GLU 10 HB2 GLU 731 -0.141 2.259 -3.089 83 HB3 GLU 10 HB3 GLU 731 1.391 2.273 -2.229 84 HG2 GLU 10 HG2 GLU 731 1.816 0.001 -2.802 85 HG3 GLU 10 HG3 GLU 731 0.188 -0.191 -3.458 86 H GLU 11 H GLU 732 -0.003 -1.271 -1.371 87 HA GLU 11 HA GLU 732 -2.470 -1.787 -2.663 88 HB2 GLU 11 HB2 GLU 732 -0.565 -3.633 -1.224 89 HB3 GLU 11 HB3 GLU 732 -1.989 -4.189 -2.090 90 HG2 GLU 11 HG2 GLU 732 -1.066 -3.139 -4.147 91 HG3 GLU 11 HG3 GLU 732 0.405 -2.785 -3.242 92 H GLU 12 H GLU 733 -1.394 -1.727 0.631 93 HA GLU 12 HA GLU 733 -3.615 -3.001 1.820 94 HB2 GLU 12 HB2 GLU 733 -1.695 -0.966 2.973 95 HB3 GLU 12 HB3 GLU 733 -2.833 -1.911 3.917 96 HG2 GLU 12 HG2 GLU 733 -1.706 -3.965 3.225 97 HG3 GLU 12 HG3 GLU 733 -0.560 -3.013 2.283 98 H ARG 13 H ARG 734 -2.816 0.440 1.401 99 HA ARG 13 HA ARG 734 -5.242 1.372 2.537 100 HB2 ARG 13 HB2 ARG 734 -4.596 3.570 1.709 101 HB3 ARG 13 HB3 ARG 734 -3.216 2.764 2.438 102 HG2 ARG 13 HG2 ARG 734 -2.401 2.166 0.199 103 HG3 ARG 13 HG3 ARG 734 -3.765 3.028 -0.513 104 HD2 ARG 13 HD2 ARG 734 -2.993 5.098 0.569 105 HD3 ARG 13 HD3 ARG 734 -1.609 4.224 1.225 106 HE ARG 13 HE ARG 734 -1.698 3.941 -1.592 107 HH11 ARG 13 HH11 ARG 734 -0.992 6.299 0.894 108 HH12 ARG 13 HH12 ARG 734 0.140 7.182 -0.079 109 HH21 ARG 13 HH21 ARG 734 -0.208 5.116 -2.891 110 HH22 ARG 13 HH22 ARG 734 0.574 6.520 -2.234 111 H ALA 14 H ALA 735 -4.281 0.507 -0.704 112 HA ALA 14 HA ALA 735 -6.498 1.683 -2.033 113 HB1 ALA 14 HB1 ALA 735 -5.805 0.374 -3.960 114 HB2 ALA 14 HB2 ALA 735 -4.723 -0.575 -2.942 115 HB3 ALA 14 HB3 ALA 735 -4.414 1.142 -3.197 116 H ARG 15 H ARG 736 -5.835 -1.608 -0.896 117 HA ARG 15 HA ARG 736 -8.382 -2.550 -1.835 118 HB2 ARG 15 HB2 ARG 736 -6.329 -3.861 -0.049 119 HB3 ARG 15 HB3 ARG 736 -7.774 -4.657 -0.661 120 HG2 ARG 15 HG2 ARG 736 -5.594 -3.489 -2.380 121 HG3 ARG 15 HG3 ARG 736 -5.756 -5.195 -1.963 122 HD2 ARG 15 HD2 ARG 736 -7.940 -3.649 -3.337 123 HD3 ARG 15 HD3 ARG 736 -6.668 -4.481 -4.224 124 HE ARG 15 HE ARG 736 -7.551 -6.473 -2.753 125 HH11 ARG 15 HH11 ARG 736 -9.483 -3.984 -4.290 126 HH12 ARG 15 HH12 ARG 736 -10.765 -5.078 -4.714 127 HH21 ARG 15 HH21 ARG 736 -9.256 -7.892 -3.276 128 HH22 ARG 15 HH22 ARG 736 -10.643 -7.291 -4.129 129 H ALA 16 H ALA 737 -7.246 -0.994 0.985 130 HA ALA 16 HA ALA 737 -9.384 -1.712 2.718 131 HB1 ALA 16 HB1 ALA 737 -8.779 0.314 3.972 132 HB2 ALA 16 HB2 ALA 737 -7.716 0.807 2.656 133 HB3 ALA 16 HB3 ALA 737 -7.358 -0.654 3.578 134 H LYS 17 H LYS 738 -9.022 0.349 0.002 135 HA LYS 17 HA LYS 738 -11.729 1.432 0.367 136 HB2 LYS 17 HB2 LYS 738 -9.571 2.255 -1.590 137 HB3 LYS 17 HB3 LYS 738 -11.122 3.054 -1.362 138 HG2 LYS 17 HG2 LYS 738 -10.503 3.725 0.865 139 HG3 LYS 17 HG3 LYS 738 -9.000 2.809 0.760 140 HD2 LYS 17 HD2 LYS 738 -8.275 4.262 -1.092 141 HD3 LYS 17 HD3 LYS 738 -9.761 5.198 -0.921 142 HE2 LYS 17 HE2 LYS 738 -7.592 4.864 1.151 143 HE3 LYS 17 HE3 LYS 738 -7.932 6.318 0.213 144 HZ1 LYS 17 HZ1 LYS 738 -9.762 5.061 2.183 145 HZ2 LYS 17 HZ2 LYS 738 -10.099 6.449 1.282 146 HZ3 LYS 17 HZ3 LYS 738 -8.861 6.468 2.431 147 H TRP 18 H TRP 739 -10.787 -1.288 -0.491 148 HA TRP 18 HA TRP 739 -11.398 -2.948 -1.878 149 HB2 TRP 18 HB2 TRP 739 -13.487 -0.962 -2.795 150 HB3 TRP 18 HB3 TRP 739 -13.465 -2.667 -3.236 151 HD1 TRP 18 HD1 TRP 739 -13.925 -4.446 -1.221 152 HE1 TRP 18 HE1 TRP 739 -15.262 -4.187 0.962 153 HE3 TRP 18 HE3 TRP 739 -14.148 0.658 -1.003 154 HZ2 TRP 18 HZ2 TRP 739 -16.277 -2.098 2.560 155 HZ3 TRP 18 HZ3 TRP 739 -15.322 1.706 0.886 156 HH2 TRP 18 HH2 TRP 739 -16.362 0.356 2.628 Start of MODEL 9 1 H1 HIS 1 H1 HIS 722 9.356 5.157 1.728 2 H2 HIS 1 H2 HIS 722 10.384 5.853 0.585 3 H3 HIS 1 H3 HIS 722 9.846 6.766 1.901 4 HA HIS 1 HA HIS 722 12.119 6.093 2.229 5 HB2 HIS 1 HB2 HIS 722 10.203 4.584 4.026 6 HB3 HIS 1 HB3 HIS 722 11.884 4.931 4.404 7 HD1 HIS 1 HD1 HIS 722 8.656 6.110 5.184 8 HD2 HIS 1 HD2 HIS 722 12.256 7.973 4.271 9 HE1 HIS 1 HE1 HIS 722 8.459 8.444 6.087 10 HE2 HIS 1 HE2 HIS 722 10.563 9.604 5.347 11 H ASP 2 H ASP 723 10.121 3.157 2.534 12 HA ASP 2 HA ASP 723 12.295 1.651 1.235 13 HB2 ASP 2 HB2 ASP 723 10.210 0.758 3.235 14 HB3 ASP 2 HB3 ASP 723 11.239 -0.358 2.346 15 H LYS 3 H LYS 724 11.885 0.937 -0.713 16 HA LYS 3 HA LYS 724 9.516 1.308 -2.109 17 HB2 LYS 3 HB2 LYS 724 11.555 0.980 -3.323 18 HB3 LYS 3 HB3 LYS 724 11.804 -0.602 -2.594 19 HG2 LYS 3 HG2 LYS 724 11.034 -0.872 -4.864 20 HG3 LYS 3 HG3 LYS 724 9.784 -1.419 -3.754 21 HD2 LYS 3 HD2 LYS 724 8.836 0.950 -4.009 22 HD3 LYS 3 HD3 LYS 724 9.892 1.061 -5.422 23 HE2 LYS 3 HE2 LYS 724 7.789 0.314 -6.191 24 HE3 LYS 3 HE3 LYS 724 8.861 -1.075 -6.229 25 HZ1 LYS 3 HZ1 LYS 724 7.694 -2.015 -4.433 26 H LYS 4 H LYS 725 10.759 -1.642 -0.581 27 HA LYS 4 HA LYS 725 8.732 -3.387 -1.317 28 HB2 LYS 4 HB2 LYS 725 10.935 -3.907 -0.152 29 HB3 LYS 4 HB3 LYS 725 10.144 -3.439 1.346 30 HG2 LYS 4 HG2 LYS 725 8.360 -5.171 0.675 31 HG3 LYS 4 HG3 LYS 725 9.600 -5.772 -0.423 32 HD2 LYS 4 HD2 LYS 725 9.892 -5.464 2.563 33 HD3 LYS 4 HD3 LYS 725 9.605 -6.981 1.713 34 HE2 LYS 4 HE2 LYS 725 11.732 -6.735 0.546 35 HE3 LYS 4 HE3 LYS 725 12.015 -5.203 1.368 36 HZ1 LYS 4 HZ1 LYS 725 11.772 -7.855 2.677 37 HZ2 LYS 4 HZ2 LYS 725 12.008 -6.387 3.481 38 HZ3 LYS 4 HZ3 LYS 725 13.205 -6.988 2.449 39 H GLU 5 H GLU 726 8.981 -1.245 1.485 40 HA GLU 5 HA GLU 726 6.621 -2.247 2.720 41 HB2 GLU 5 HB2 GLU 726 8.140 0.302 3.285 42 HB3 GLU 5 HB3 GLU 726 6.903 -0.404 4.313 43 HG2 GLU 5 HG2 GLU 726 9.613 -1.534 3.676 44 HG3 GLU 5 HG3 GLU 726 9.034 -0.940 5.230 45 H PHE 6 H PHE 727 7.363 0.710 0.862 46 HA PHE 6 HA PHE 727 4.772 1.801 1.205 47 HB2 PHE 6 HB2 PHE 727 6.317 3.410 0.662 48 HB3 PHE 6 HB3 PHE 727 7.053 2.450 -0.622 49 HD1 PHE 6 HD1 PHE 727 6.139 2.486 -2.850 50 HD2 PHE 6 HD2 PHE 727 4.260 4.640 0.298 51 HE1 PHE 6 HE1 PHE 727 4.775 3.697 -4.498 52 HE2 PHE 6 HE2 PHE 727 2.889 5.849 -1.344 53 HZ PHE 6 HZ PHE 727 3.143 5.377 -3.745 54 H ASP 7 H ASP 728 6.179 -0.201 -1.368 55 HA ASP 7 HA ASP 728 3.968 -0.000 -3.106 56 HB2 ASP 7 HB2 ASP 728 6.081 -2.140 -2.821 57 HB3 ASP 7 HB3 ASP 728 4.829 -2.197 -4.060 58 H LYS 8 H LYS 729 4.680 -2.148 -0.423 59 HA LYS 8 HA LYS 729 2.321 -3.726 -0.646 60 HB2 LYS 8 HB2 LYS 729 4.162 -4.571 0.627 61 HB3 LYS 8 HB3 LYS 729 4.217 -3.127 1.621 62 HG2 LYS 8 HG2 LYS 729 2.004 -3.750 2.557 63 HG3 LYS 8 HG3 LYS 729 2.093 -5.258 1.644 64 HD2 LYS 8 HD2 LYS 729 2.813 -5.551 3.975 65 HD3 LYS 8 HD3 LYS 729 4.119 -5.889 2.840 66 HE2 LYS 8 HE2 LYS 729 5.055 -3.671 3.246 67 HE3 LYS 8 HE3 LYS 729 3.734 -3.303 4.351 68 HZ1 LYS 8 HZ1 LYS 729 4.497 -5.015 5.828 69 HZ2 LYS 8 HZ2 LYS 729 5.790 -3.977 5.484 70 HZ3 LYS 8 HZ3 LYS 729 5.699 -5.492 4.739 71 H PHE 9 H PHE 730 3.183 -0.815 1.099 72 HA PHE 9 HA PHE 730 0.897 -0.597 2.725 73 HB2 PHE 9 HB2 PHE 730 2.545 0.683 3.575 74 HB3 PHE 9 HB3 PHE 730 3.258 0.998 2.015 75 HD1 PHE 9 HD1 PHE 730 0.223 1.952 3.976 76 HD2 PHE 9 HD2 PHE 730 3.312 3.150 1.291 77 HE1 PHE 9 HE1 PHE 730 -0.598 4.268 4.070 78 HE2 PHE 9 HE2 PHE 730 2.479 5.465 1.376 79 HZ PHE 9 HZ PHE 730 0.528 6.027 2.767 80 H GLU 10 H GLU 731 1.699 0.851 -0.405 81 HA GLU 10 HA GLU 731 -0.661 2.389 -0.615 82 HB2 GLU 10 HB2 GLU 731 -0.134 2.731 -2.893 83 HB3 GLU 10 HB3 GLU 731 1.419 2.578 -2.085 84 HG2 GLU 10 HG2 GLU 731 1.712 0.365 -2.893 85 HG3 GLU 10 HG3 GLU 731 0.053 0.305 -3.491 86 H GLU 11 H GLU 732 0.088 -0.953 -1.363 87 HA GLU 11 HA GLU 732 -2.361 -1.545 -2.660 88 HB2 GLU 11 HB2 GLU 732 -0.349 -3.313 -1.281 89 HB3 GLU 11 HB3 GLU 732 -1.754 -3.931 -2.134 90 HG2 GLU 11 HG2 GLU 732 -0.936 -2.909 -4.203 91 HG3 GLU 11 HG3 GLU 732 0.484 -2.320 -3.338 92 H GLU 12 H GLU 733 -1.313 -1.441 0.643 93 HA GLU 12 HA GLU 733 -3.421 -2.924 1.798 94 HB2 GLU 12 HB2 GLU 733 -1.718 -0.717 2.970 95 HB3 GLU 12 HB3 GLU 733 -2.822 -1.713 3.903 96 HG2 GLU 12 HG2 GLU 733 -1.511 -3.707 3.206 97 HG3 GLU 12 HG3 GLU 733 -0.353 -2.612 2.449 98 H ARG 13 H ARG 734 -2.944 0.578 1.396 99 HA ARG 13 HA ARG 734 -5.495 1.234 2.454 100 HB2 ARG 13 HB2 ARG 734 -5.056 3.506 1.621 101 HB3 ARG 13 HB3 ARG 734 -3.698 2.855 2.524 102 HG2 ARG 13 HG2 ARG 734 -2.542 2.361 0.433 103 HG3 ARG 13 HG3 ARG 734 -3.909 3.017 -0.471 104 HD2 ARG 13 HD2 ARG 734 -3.572 5.187 0.622 105 HD3 ARG 13 HD3 ARG 734 -2.190 4.526 1.491 106 HE ARG 13 HE ARG 734 -1.921 4.247 -1.344 107 HH11 ARG 13 HH11 ARG 734 -1.611 6.491 1.318 108 HH12 ARG 13 HH12 ARG 734 -0.435 7.486 0.522 109 HH21 ARG 13 HH21 ARG 734 -0.360 5.557 -2.413 110 HH22 ARG 13 HH22 ARG 734 0.286 6.947 -1.597 111 H ALA 14 H ALA 735 -4.320 0.575 -0.775 112 HA ALA 14 HA ALA 735 -6.630 1.475 -2.146 113 HB1 ALA 14 HB1 ALA 735 -4.640 -0.612 -3.018 114 HB2 ALA 14 HB2 ALA 735 -4.456 1.126 -3.250 115 HB3 ALA 14 HB3 ALA 735 -5.767 0.262 -4.055 116 H ARG 15 H ARG 736 -5.630 -1.726 -0.980 117 HA ARG 15 HA ARG 736 -8.042 -2.977 -1.873 118 HB2 ARG 15 HB2 ARG 736 -5.793 -3.865 -0.090 119 HB3 ARG 15 HB3 ARG 736 -7.228 -4.855 -0.322 120 HG2 ARG 15 HG2 ARG 736 -6.805 -4.930 -2.720 121 HG3 ARG 15 HG3 ARG 736 -5.379 -3.914 -2.504 122 HD2 ARG 15 HD2 ARG 736 -5.705 -6.544 -1.088 123 HD3 ARG 15 HD3 ARG 736 -5.006 -6.429 -2.700 124 HE ARG 15 HE ARG 736 -3.169 -5.252 -1.796 125 HH11 ARG 15 HH11 ARG 736 -5.411 -6.354 0.659 126 HH12 ARG 15 HH12 ARG 736 -4.252 -6.252 1.945 127 HH21 ARG 15 HH21 ARG 736 -1.622 -5.168 -0.104 128 HH22 ARG 15 HH22 ARG 736 -2.099 -5.590 1.509 129 H ALA 16 H ALA 737 -7.255 -1.055 0.807 130 HA ALA 16 HA ALA 737 -9.352 -2.104 2.507 131 HB1 ALA 16 HB1 ALA 737 -8.764 -0.267 4.018 132 HB2 ALA 16 HB2 ALA 737 -7.663 0.379 2.801 133 HB3 ALA 16 HB3 ALA 737 -7.341 -1.191 3.539 134 H LYS 17 H LYS 738 -8.912 0.346 0.112 135 HA LYS 17 HA LYS 738 -11.349 1.756 0.765 136 HB2 LYS 17 HB2 LYS 738 -9.334 2.853 -0.260 137 HB3 LYS 17 HB3 LYS 738 -9.642 1.940 -1.729 138 HG2 LYS 17 HG2 LYS 738 -11.811 3.047 -1.960 139 HG3 LYS 17 HG3 LYS 738 -11.491 3.969 -0.489 140 HD2 LYS 17 HD2 LYS 738 -9.488 4.930 -1.565 141 HD3 LYS 17 HD3 LYS 738 -9.894 4.066 -3.048 142 HE2 LYS 17 HE2 LYS 738 -12.018 5.275 -3.164 143 HE3 LYS 17 HE3 LYS 738 -11.606 6.139 -1.685 144 HZ1 LYS 17 HZ1 LYS 738 -10.112 6.274 -4.243 145 HZ2 LYS 17 HZ2 LYS 738 -9.697 7.090 -2.826 146 HZ3 LYS 17 HZ3 LYS 738 -11.132 7.473 -3.633 147 H TRP 18 H TRP 739 -13.266 1.688 -0.458 148 HA TRP 18 HA TRP 739 -13.672 -0.814 -1.872 149 HB2 TRP 18 HB2 TRP 739 -15.595 1.347 -1.005 150 HB3 TRP 18 HB3 TRP 739 -16.078 -0.097 -1.889 151 HD1 TRP 18 HD1 TRP 739 -15.720 -2.482 -0.574 152 HE1 TRP 18 HE1 TRP 739 -15.842 -3.013 1.942 153 HE3 TRP 18 HE3 TRP 739 -15.166 2.249 1.279 154 HZ2 TRP 18 HZ2 TRP 739 -15.715 -1.610 4.385 155 HZ3 TRP 18 HZ3 TRP 739 -15.175 2.566 3.718 156 HH2 TRP 18 HH2 TRP 739 -15.444 0.676 5.237 Start of MODEL 10 1 H1 HIS 1 H1 HIS 722 14.017 5.883 1.020 2 H2 HIS 1 H2 HIS 722 13.780 5.542 2.657 3 H3 HIS 1 H3 HIS 722 13.403 7.074 2.052 4 HA HIS 1 HA HIS 722 11.411 5.791 2.414 5 HB2 HIS 1 HB2 HIS 722 11.585 7.422 0.497 6 HB3 HIS 1 HB3 HIS 722 11.976 6.063 -0.549 7 HD1 HIS 1 HD1 HIS 722 10.012 5.271 -1.822 8 HD2 HIS 1 HD2 HIS 722 8.929 6.822 1.882 9 HE1 HIS 1 HE1 HIS 722 7.506 5.109 -1.725 10 HE2 HIS 1 HE2 HIS 722 6.862 6.156 0.475 11 H ASP 2 H ASP 723 10.842 3.801 2.843 12 HA ASP 2 HA ASP 723 12.270 1.561 1.776 13 HB2 ASP 2 HB2 ASP 723 9.885 1.761 3.623 14 HB3 ASP 2 HB3 ASP 723 10.648 0.239 3.180 15 H LYS 3 H LYS 724 11.937 1.164 -0.295 16 HA LYS 3 HA LYS 724 9.635 1.588 -1.790 17 HB2 LYS 3 HB2 LYS 724 11.669 1.251 -2.956 18 HB3 LYS 3 HB3 LYS 724 11.965 -0.286 -2.161 19 HG2 LYS 3 HG2 LYS 724 11.307 -0.682 -4.440 20 HG3 LYS 3 HG3 LYS 724 10.031 -1.240 -3.363 21 HD2 LYS 3 HD2 LYS 724 8.994 1.069 -3.762 22 HD3 LYS 3 HD3 LYS 724 10.108 1.169 -5.132 23 HE2 LYS 3 HE2 LYS 724 8.052 0.287 -5.928 24 HE3 LYS 3 HE3 LYS 724 9.220 -1.025 -5.908 25 HZ1 LYS 3 HZ1 LYS 724 8.121 -1.940 -4.016 26 H LYS 4 H LYS 725 10.780 -1.470 -0.363 27 HA LYS 4 HA LYS 725 8.675 -3.069 -1.238 28 HB2 LYS 4 HB2 LYS 725 10.885 -3.788 -0.245 29 HB3 LYS 4 HB3 LYS 725 10.211 -3.418 1.335 30 HG2 LYS 4 HG2 LYS 725 8.485 -5.082 1.017 31 HG3 LYS 4 HG3 LYS 725 9.096 -5.419 -0.604 32 HD2 LYS 4 HD2 LYS 725 11.225 -6.148 0.352 33 HD3 LYS 4 HD3 LYS 725 10.617 -5.804 1.972 34 HE2 LYS 4 HE2 LYS 725 8.878 -7.485 1.685 35 HE3 LYS 4 HE3 LYS 725 9.449 -7.815 0.051 36 HZ1 LYS 4 HZ1 LYS 725 10.293 -9.448 1.606 37 HZ2 LYS 4 HZ2 LYS 725 10.996 -8.237 2.550 38 HZ3 LYS 4 HZ3 LYS 725 11.569 -8.527 0.988 39 H GLU 5 H GLU 726 8.965 -0.954 1.519 40 HA GLU 5 HA GLU 726 6.718 -1.900 2.963 41 HB2 GLU 5 HB2 GLU 726 8.431 -0.643 4.093 42 HB3 GLU 5 HB3 GLU 726 8.232 0.714 2.996 43 HG2 GLU 5 HG2 GLU 726 5.948 1.027 3.891 44 HG3 GLU 5 HG3 GLU 726 6.281 -0.237 5.075 45 H PHE 6 H PHE 727 7.185 1.004 0.932 46 HA PHE 6 HA PHE 727 4.477 1.777 1.119 47 HB2 PHE 6 HB2 PHE 727 5.978 3.496 0.668 48 HB3 PHE 6 HB3 PHE 727 6.723 2.637 -0.679 49 HD1 PHE 6 HD1 PHE 727 5.808 2.808 -2.881 50 HD2 PHE 6 HD2 PHE 727 3.762 4.521 0.435 51 HE1 PHE 6 HE1 PHE 727 4.320 4.014 -4.424 52 HE2 PHE 6 HE2 PHE 727 2.268 5.725 -1.104 53 HZ PHE 6 HZ PHE 727 2.545 5.469 -3.537 54 H ASP 7 H ASP 728 6.193 -0.244 -1.203 55 HA ASP 7 HA ASP 728 4.168 -0.234 -3.167 56 HB2 ASP 7 HB2 ASP 728 6.390 -2.170 -2.569 57 HB3 ASP 7 HB3 ASP 728 5.223 -2.476 -3.856 58 H LYS 8 H LYS 729 4.714 -2.416 -0.400 59 HA LYS 8 HA LYS 729 2.333 -3.912 -0.920 60 HB2 LYS 8 HB2 LYS 729 4.153 -4.845 0.442 61 HB3 LYS 8 HB3 LYS 729 3.894 -3.597 1.654 62 HG2 LYS 8 HG2 LYS 729 1.685 -4.474 2.130 63 HG3 LYS 8 HG3 LYS 729 1.871 -5.684 0.860 64 HD2 LYS 8 HD2 LYS 729 3.720 -6.701 2.078 65 HD3 LYS 8 HD3 LYS 729 3.595 -5.461 3.329 66 HE2 LYS 8 HE2 LYS 729 1.351 -6.225 3.882 67 HE3 LYS 8 HE3 LYS 729 1.427 -7.431 2.600 68 HZ1 LYS 8 HZ1 LYS 729 3.236 -7.346 4.949 69 HZ2 LYS 8 HZ2 LYS 729 3.195 -8.546 3.761 70 HZ3 LYS 8 HZ3 LYS 729 1.884 -8.350 4.813 71 H PHE 9 H PHE 730 3.140 -1.090 0.982 72 HA PHE 9 HA PHE 730 0.770 -0.915 2.491 73 HB2 PHE 9 HB2 PHE 730 2.482 0.295 3.381 74 HB3 PHE 9 HB3 PHE 730 3.083 0.812 1.830 75 HD1 PHE 9 HD1 PHE 730 3.044 3.026 1.443 76 HD2 PHE 9 HD2 PHE 730 0.001 1.319 3.885 77 HE1 PHE 9 HE1 PHE 730 2.062 5.262 1.787 78 HE2 PHE 9 HE2 PHE 730 -0.982 3.549 4.234 79 HZ PHE 9 HZ PHE 730 0.052 5.524 3.184 80 H GLU 10 H GLU 731 1.689 0.502 -0.620 81 HA GLU 10 HA GLU 731 -0.613 2.107 -0.910 82 HB2 GLU 10 HB2 GLU 731 -0.040 2.395 -3.185 83 HB3 GLU 10 HB3 GLU 731 1.486 2.240 -2.333 84 HG2 GLU 10 HG2 GLU 731 1.893 0.121 -3.192 85 HG3 GLU 10 HG3 GLU 731 0.201 -0.132 -3.625 86 H GLU 11 H GLU 732 0.030 -1.262 -1.632 87 HA GLU 11 HA GLU 732 -2.404 -1.781 -2.978 88 HB2 GLU 11 HB2 GLU 732 -0.519 -3.612 -1.494 89 HB3 GLU 11 HB3 GLU 732 -1.902 -4.180 -2.418 90 HG2 GLU 11 HG2 GLU 732 -0.938 -3.241 -4.450 91 HG3 GLU 11 HG3 GLU 732 0.436 -2.640 -3.524 92 H GLU 12 H GLU 733 -1.371 -1.932 0.347 93 HA GLU 12 HA GLU 733 -3.689 -3.170 1.390 94 HB2 GLU 12 HB2 GLU 733 -1.634 -1.422 2.746 95 HB3 GLU 12 HB3 GLU 733 -2.854 -2.368 3.586 96 HG2 GLU 12 HG2 GLU 733 -1.888 -4.417 2.619 97 HG3 GLU 12 HG3 GLU 733 -0.630 -3.438 1.866 98 H ARG 13 H ARG 734 -2.706 0.237 1.145 99 HA ARG 13 HA ARG 734 -4.956 1.221 2.564 100 HB2 ARG 13 HB2 ARG 734 -4.257 3.418 1.893 101 HB3 ARG 13 HB3 ARG 734 -2.827 2.482 2.290 102 HG2 ARG 13 HG2 ARG 734 -2.395 2.128 -0.088 103 HG3 ARG 13 HG3 ARG 734 -3.834 3.065 -0.487 104 HD2 ARG 13 HD2 ARG 734 -2.859 5.020 0.630 105 HD3 ARG 13 HD3 ARG 734 -1.413 4.083 0.999 106 HE ARG 13 HE ARG 734 -1.749 3.929 -1.741 107 HH11 ARG 13 HH11 ARG 734 -1.287 6.476 0.618 108 HH12 ARG 13 HH12 ARG 734 -0.438 7.515 -0.481 109 HH21 ARG 13 HH21 ARG 734 -0.615 5.293 -3.189 110 HH22 ARG 13 HH22 ARG 734 -0.052 6.841 -2.646 111 H ALA 14 H ALA 735 -4.367 0.507 -0.804 112 HA ALA 14 HA ALA 735 -6.701 1.795 -1.796 113 HB1 ALA 14 HB1 ALA 735 -5.118 -0.459 -3.024 114 HB2 ALA 14 HB2 ALA 735 -4.782 1.260 -3.232 115 HB3 ALA 14 HB3 ALA 735 -6.281 0.574 -3.855 116 H ARG 15 H ARG 736 -5.956 -1.521 -0.844 117 HA ARG 15 HA ARG 736 -8.552 -2.536 -1.442 118 HB2 ARG 15 HB2 ARG 736 -6.388 -3.624 0.362 119 HB3 ARG 15 HB3 ARG 736 -7.847 -4.498 -0.088 120 HG2 ARG 15 HG2 ARG 736 -7.193 -4.482 -2.404 121 HG3 ARG 15 HG3 ARG 736 -5.781 -3.493 -2.028 122 HD2 ARG 15 HD2 ARG 736 -4.992 -5.340 -0.539 123 HD3 ARG 15 HD3 ARG 736 -6.322 -6.326 -1.149 124 HE ARG 15 HE ARG 736 -5.287 -5.936 -3.409 125 HH11 ARG 15 HH11 ARG 736 -3.386 -5.967 -0.470 126 HH12 ARG 15 HH12 ARG 736 -1.904 -6.342 -1.285 127 HH21 ARG 15 HH21 ARG 736 -3.343 -6.426 -4.482 128 HH22 ARG 15 HH22 ARG 736 -1.869 -6.580 -3.575 129 H ALA 16 H ALA 737 -7.308 -0.659 1.092 130 HA ALA 16 HA ALA 737 -9.114 -1.397 3.152 131 HB1 ALA 16 HB1 ALA 737 -8.473 0.726 4.194 132 HB2 ALA 16 HB2 ALA 737 -7.662 1.212 2.705 133 HB3 ALA 16 HB3 ALA 737 -7.062 -0.167 3.628 134 H LYS 17 H LYS 738 -9.248 0.808 0.431 135 HA LYS 17 HA LYS 738 -11.902 1.738 1.256 136 HB2 LYS 17 HB2 LYS 738 -10.159 2.602 -1.062 137 HB3 LYS 17 HB3 LYS 738 -11.702 3.321 -0.627 138 HG2 LYS 17 HG2 LYS 738 -10.751 4.031 1.521 139 HG3 LYS 17 HG3 LYS 738 -9.197 3.342 1.042 140 HD2 LYS 17 HD2 LYS 738 -9.151 4.851 -0.901 141 HD3 LYS 17 HD3 LYS 738 -10.674 5.563 -0.370 142 HE2 LYS 17 HE2 LYS 738 -9.594 6.275 1.719 143 HE3 LYS 17 HE3 LYS 738 -8.073 5.586 1.156 144 HZ1 LYS 17 HZ1 LYS 738 -9.551 7.858 -0.055 145 HZ2 LYS 17 HZ2 LYS 738 -8.191 7.135 -0.752 146 HZ3 LYS 17 HZ3 LYS 738 -8.059 7.919 0.739 147 H TRP 18 H TRP 739 -10.252 0.129 -1.429 148 HA TRP 18 HA TRP 739 -12.880 -0.642 -2.501 149 HB2 TRP 18 HB2 TRP 739 -10.285 -0.314 -4.019 150 HB3 TRP 18 HB3 TRP 739 -11.863 -0.683 -4.712 151 HD1 TRP 18 HD1 TRP 739 -9.648 2.171 -3.951 152 HE1 TRP 18 HE1 TRP 739 -10.909 4.398 -4.225 153 HE3 TRP 18 HE3 TRP 739 -14.412 0.364 -4.227 154 HZ2 TRP 18 HZ2 TRP 739 -13.588 5.263 -4.511 155 HZ3 TRP 18 HZ3 TRP 739 -16.268 1.953 -4.500 156 HH2 TRP 18 HH2 TRP 739 -15.861 4.354 -4.638 Start of MODEL 11 1 H1 HIS 1 H1 HIS 722 11.293 6.614 4.536 2 H2 HIS 1 H2 HIS 722 12.563 5.567 4.145 3 H3 HIS 1 H3 HIS 722 11.028 4.947 4.495 4 HA HIS 1 HA HIS 722 10.109 5.996 2.546 5 HB2 HIS 1 HB2 HIS 722 12.979 6.837 2.063 6 HB3 HIS 1 HB3 HIS 722 11.689 6.966 0.873 7 HD1 HIS 1 HD1 HIS 722 10.006 8.890 1.154 8 HD2 HIS 1 HD2 HIS 722 12.887 8.729 4.146 9 HE1 HIS 1 HE1 HIS 722 9.806 11.061 2.404 10 HE2 HIS 1 HE2 HIS 722 11.694 11.020 4.071 11 H ASP 2 H ASP 723 10.329 3.509 3.186 12 HA ASP 2 HA ASP 723 12.206 2.098 1.473 13 HB2 ASP 2 HB2 ASP 723 10.498 1.386 3.776 14 HB3 ASP 2 HB3 ASP 723 10.706 0.122 2.567 15 H LYS 3 H LYS 724 11.751 1.695 -0.523 16 HA LYS 3 HA LYS 724 9.318 1.898 -1.840 17 HB2 LYS 3 HB2 LYS 724 11.285 1.873 -3.155 18 HB3 LYS 3 HB3 LYS 724 11.846 0.374 -2.434 19 HG2 LYS 3 HG2 LYS 724 11.128 -0.086 -4.664 20 HG3 LYS 3 HG3 LYS 724 9.966 -0.803 -3.553 21 HD2 LYS 3 HD2 LYS 724 8.644 1.362 -3.877 22 HD3 LYS 3 HD3 LYS 724 9.698 1.632 -5.270 23 HE2 LYS 3 HE2 LYS 724 7.776 0.523 -6.075 24 HE3 LYS 3 HE3 LYS 724 9.067 -0.668 -6.053 25 HZ1 LYS 3 HZ1 LYS 724 8.050 -1.701 -4.180 26 H LYS 4 H LYS 725 10.876 -0.936 -0.417 27 HA LYS 4 HA LYS 725 9.187 -2.940 -1.255 28 HB2 LYS 4 HB2 LYS 725 11.313 -3.279 -0.082 29 HB3 LYS 4 HB3 LYS 725 10.618 -2.620 1.389 30 HG2 LYS 4 HG2 LYS 725 9.015 -4.498 1.417 31 HG3 LYS 4 HG3 LYS 725 9.842 -5.161 0.007 32 HD2 LYS 4 HD2 LYS 725 11.887 -5.401 1.256 33 HD3 LYS 4 HD3 LYS 725 11.175 -4.582 2.648 34 HE2 LYS 4 HE2 LYS 725 11.196 -6.968 3.028 35 HE3 LYS 4 HE3 LYS 725 9.538 -6.406 2.852 36 HZ1 LYS 4 HZ1 LYS 725 9.493 -7.237 0.612 37 HZ2 LYS 4 HZ2 LYS 725 9.982 -8.481 1.648 38 HZ3 LYS 4 HZ3 LYS 725 11.125 -7.681 0.692 39 H GLU 5 H GLU 726 8.971 -0.998 1.705 40 HA GLU 5 HA GLU 726 6.641 -2.347 2.615 41 HB2 GLU 5 HB2 GLU 726 7.921 0.228 3.536 42 HB3 GLU 5 HB3 GLU 726 6.598 -0.582 4.365 43 HG2 GLU 5 HG2 GLU 726 8.048 -2.572 4.627 44 HG3 GLU 5 HG3 GLU 726 9.373 -1.653 3.919 45 H PHE 6 H PHE 727 7.233 0.720 0.946 46 HA PHE 6 HA PHE 727 4.581 1.660 1.162 47 HB2 PHE 6 HB2 PHE 727 6.127 3.308 0.656 48 HB3 PHE 6 HB3 PHE 727 6.862 2.380 -0.651 49 HD1 PHE 6 HD1 PHE 727 5.905 2.423 -2.868 50 HD2 PHE 6 HD2 PHE 727 4.048 4.509 0.343 51 HE1 PHE 6 HE1 PHE 727 4.496 3.642 -4.475 52 HE2 PHE 6 HE2 PHE 727 2.636 5.727 -1.259 53 HZ PHE 6 HZ PHE 727 2.859 5.294 -3.670 54 H ASP 7 H ASP 728 6.189 -0.352 -1.259 55 HA ASP 7 HA ASP 728 4.090 -0.233 -3.137 56 HB2 ASP 7 HB2 ASP 728 6.378 -2.138 -2.756 57 HB3 ASP 7 HB3 ASP 728 5.153 -2.423 -3.995 58 H LYS 8 H LYS 729 4.689 -2.479 -0.447 59 HA LYS 8 HA LYS 729 2.261 -3.918 -0.989 60 HB2 LYS 8 HB2 LYS 729 4.139 -3.833 1.345 61 HB3 LYS 8 HB3 LYS 729 2.583 -4.643 1.484 62 HG2 LYS 8 HG2 LYS 729 3.169 -6.056 -0.440 63 HG3 LYS 8 HG3 LYS 729 4.746 -5.273 -0.513 64 HD2 LYS 8 HD2 LYS 729 5.306 -6.107 1.687 65 HD3 LYS 8 HD3 LYS 729 3.689 -6.791 1.870 66 HE2 LYS 8 HE2 LYS 729 4.096 -8.314 0.026 67 HE3 LYS 8 HE3 LYS 729 5.681 -7.596 -0.247 68 HZ1 LYS 8 HZ1 LYS 729 6.387 -8.377 1.904 69 HZ2 LYS 8 HZ2 LYS 729 5.801 -9.674 0.999 70 HZ3 LYS 8 HZ3 LYS 729 4.855 -9.008 2.230 71 H PHE 9 H PHE 730 3.123 -1.110 0.865 72 HA PHE 9 HA PHE 730 0.802 -0.932 2.471 73 HB2 PHE 9 HB2 PHE 730 2.490 0.304 3.342 74 HB3 PHE 9 HB3 PHE 730 3.137 0.735 1.783 75 HD1 PHE 9 HD1 PHE 730 0.102 1.446 3.842 76 HD2 PHE 9 HD2 PHE 730 3.124 2.930 1.230 77 HE1 PHE 9 HE1 PHE 730 -0.798 3.721 4.100 78 HE2 PHE 9 HE2 PHE 730 2.215 5.207 1.478 79 HZ PHE 9 HZ PHE 730 0.256 5.604 2.914 80 H GLU 10 H GLU 731 1.669 0.425 -0.663 81 HA GLU 10 HA GLU 731 -0.616 2.036 -0.992 82 HB2 GLU 10 HB2 GLU 731 -0.070 2.192 -3.289 83 HB3 GLU 10 HB3 GLU 731 1.467 2.043 -2.456 84 HG2 GLU 10 HG2 GLU 731 1.783 -0.152 -3.182 85 HG3 GLU 10 HG3 GLU 731 0.085 -0.348 -3.613 86 H GLU 11 H GLU 732 -0.040 -1.377 -1.512 87 HA GLU 11 HA GLU 732 -2.510 -1.915 -2.803 88 HB2 GLU 11 HB2 GLU 732 -0.730 -3.789 -1.242 89 HB3 GLU 11 HB3 GLU 732 -2.028 -4.272 -2.323 90 HG2 GLU 11 HG2 GLU 732 -0.806 -3.206 -4.192 91 HG3 GLU 11 HG3 GLU 732 0.522 -2.868 -3.082 92 H GLU 12 H GLU 733 -1.406 -1.875 0.499 93 HA GLU 12 HA GLU 733 -3.636 -3.144 1.676 94 HB2 GLU 12 HB2 GLU 733 -1.685 -1.166 2.867 95 HB3 GLU 12 HB3 GLU 733 -2.823 -2.131 3.792 96 HG2 GLU 12 HG2 GLU 733 -1.730 -4.169 3.022 97 HG3 GLU 12 HG3 GLU 733 -0.591 -3.203 2.087 98 H ARG 13 H ARG 734 -2.832 0.301 1.268 99 HA ARG 13 HA ARG 734 -5.242 1.227 2.444 100 HB2 ARG 13 HB2 ARG 734 -4.666 3.406 1.524 101 HB3 ARG 13 HB3 ARG 734 -3.250 2.655 2.243 102 HG2 ARG 13 HG2 ARG 734 -2.454 2.024 0.028 103 HG3 ARG 13 HG3 ARG 734 -3.882 2.761 -0.698 104 HD2 ARG 13 HD2 ARG 734 -3.216 4.933 0.234 105 HD3 ARG 13 HD3 ARG 734 -1.773 4.186 0.922 106 HE ARG 13 HE ARG 734 -1.883 3.700 -1.862 107 HH11 ARG 13 HH11 ARG 734 -1.293 6.280 0.421 108 HH12 ARG 13 HH12 ARG 734 -0.238 7.155 -0.642 109 HH21 ARG 13 HH21 ARG 734 -0.490 4.842 -3.270 110 HH22 ARG 13 HH22 ARG 734 0.224 6.333 -2.740 111 H ALA 14 H ALA 735 -4.369 0.182 -0.757 112 HA ALA 14 HA ALA 735 -6.762 1.245 -1.973 113 HB1 ALA 14 HB1 ALA 735 -4.707 -0.634 -3.120 114 HB2 ALA 14 HB2 ALA 735 -4.666 1.125 -3.237 115 HB3 ALA 14 HB3 ALA 735 -5.962 0.221 -4.019 116 H ARG 15 H ARG 736 -6.442 -1.130 0.118 117 HA ARG 15 HA ARG 736 -8.635 -2.664 -1.108 118 HB2 ARG 15 HB2 ARG 736 -6.620 -3.574 0.957 119 HB3 ARG 15 HB3 ARG 736 -7.979 -4.532 0.382 120 HG2 ARG 15 HG2 ARG 736 -7.063 -4.567 -1.845 121 HG3 ARG 15 HG3 ARG 736 -5.747 -3.504 -1.353 122 HD2 ARG 15 HD2 ARG 736 -5.020 -5.246 0.261 123 HD3 ARG 15 HD3 ARG 736 -6.260 -6.315 -0.394 124 HE ARG 15 HE ARG 736 -4.988 -5.808 -2.609 125 HH11 ARG 15 HH11 ARG 736 -3.595 -6.361 0.555 126 HH12 ARG 15 HH12 ARG 736 -2.082 -6.941 -0.071 127 HH21 ARG 15 HH21 ARG 736 -3.001 -6.593 -3.436 128 HH22 ARG 15 HH22 ARG 736 -1.751 -7.085 -2.336 129 H ALA 16 H ALA 737 -7.808 -0.424 1.179 130 HA ALA 16 HA ALA 737 -10.102 -1.093 2.892 131 HB1 ALA 16 HB1 ALA 737 -7.985 -0.848 4.089 132 HB2 ALA 16 HB2 ALA 737 -9.115 0.425 4.541 133 HB3 ALA 16 HB3 ALA 737 -7.793 0.776 3.431 134 H LYS 17 H LYS 738 -8.445 1.749 1.528 135 HA LYS 17 HA LYS 738 -10.986 3.188 1.408 136 HB2 LYS 17 HB2 LYS 738 -9.000 4.354 2.306 137 HB3 LYS 17 HB3 LYS 738 -8.163 4.099 0.783 138 HG2 LYS 17 HG2 LYS 738 -8.956 6.357 0.865 139 HG3 LYS 17 HG3 LYS 738 -9.881 5.475 -0.350 140 HD2 LYS 17 HD2 LYS 738 -11.421 6.810 0.879 141 HD3 LYS 17 HD3 LYS 738 -11.663 5.139 1.384 142 HE2 LYS 17 HE2 LYS 738 -11.705 6.573 3.319 143 HE3 LYS 17 HE3 LYS 738 -10.256 5.574 3.367 144 HZ1 LYS 17 HZ1 LYS 738 -8.972 7.445 2.551 145 HZ2 LYS 17 HZ2 LYS 738 -9.795 7.876 3.962 146 HZ3 LYS 17 HZ3 LYS 738 -10.365 8.400 2.461 147 H TRP 18 H TRP 739 -8.724 1.500 -0.540 148 HA TRP 18 HA TRP 739 -8.750 0.771 -2.675 149 HB2 TRP 18 HB2 TRP 739 -11.548 1.923 -2.734 150 HB3 TRP 18 HB3 TRP 739 -10.847 0.915 -3.997 151 HD1 TRP 18 HD1 TRP 739 -12.243 0.727 -0.446 152 HE1 TRP 18 HE1 TRP 739 -12.683 -1.741 0.143 153 HE3 TRP 18 HE3 TRP 739 -10.095 -1.472 -4.530 154 HZ2 TRP 18 HZ2 TRP 739 -12.187 -4.281 -0.981 155 HZ3 TRP 18 HZ3 TRP 739 -10.121 -3.926 -4.697 156 HH2 TRP 18 HH2 TRP 739 -11.146 -5.301 -2.958 Start of MODEL 12 1 H1 HIS 1 H1 HIS 722 15.147 4.187 2.708 2 H2 HIS 1 H2 HIS 722 13.926 5.282 2.305 3 H3 HIS 1 H3 HIS 722 15.458 5.432 1.607 4 HA HIS 1 HA HIS 722 13.877 4.488 0.056 5 HB2 HIS 1 HB2 HIS 722 16.343 3.856 0.128 6 HB3 HIS 1 HB3 HIS 722 15.858 2.392 0.969 7 HD1 HIS 1 HD1 HIS 722 15.888 3.995 -2.392 8 HD2 HIS 1 HD2 HIS 722 14.591 0.462 -0.631 9 HE1 HIS 1 HE1 HIS 722 15.366 2.441 -4.296 10 HE2 HIS 1 HE2 HIS 722 14.732 0.265 -3.201 11 H ASP 2 H ASP 723 11.789 4.125 0.820 12 HA ASP 2 HA ASP 723 11.339 1.682 2.412 13 HB2 ASP 2 HB2 ASP 723 9.611 4.145 2.095 14 HB3 ASP 2 HB3 ASP 723 9.156 2.718 3.018 15 H LYS 3 H LYS 724 11.695 1.667 -0.449 16 HA LYS 3 HA LYS 724 9.390 1.754 -1.963 17 HB2 LYS 3 HB2 LYS 724 11.524 1.554 -3.041 18 HB3 LYS 3 HB3 LYS 724 11.834 0.008 -2.262 19 HG2 LYS 3 HG2 LYS 724 11.220 -0.351 -4.566 20 HG3 LYS 3 HG3 LYS 724 9.955 -0.972 -3.513 21 HD2 LYS 3 HD2 LYS 724 8.857 1.324 -3.875 22 HD3 LYS 3 HD3 LYS 724 9.970 1.469 -5.240 23 HE2 LYS 3 HE2 LYS 724 7.937 0.553 -6.055 24 HE3 LYS 3 HE3 LYS 724 9.131 -0.733 -6.051 25 HZ1 LYS 3 HZ1 LYS 724 8.035 -1.725 -4.216 26 H LYS 4 H LYS 725 10.788 -1.138 -0.402 27 HA LYS 4 HA LYS 725 8.877 -2.953 -1.281 28 HB2 LYS 4 HB2 LYS 725 11.082 -3.501 -0.242 29 HB3 LYS 4 HB3 LYS 725 10.408 -3.058 1.321 30 HG2 LYS 4 HG2 LYS 725 8.741 -4.822 1.107 31 HG3 LYS 4 HG3 LYS 725 9.411 -5.251 -0.466 32 HD2 LYS 4 HD2 LYS 725 11.540 -5.823 0.583 33 HD3 LYS 4 HD3 LYS 725 10.895 -5.359 2.159 34 HE2 LYS 4 HE2 LYS 725 10.821 -7.763 1.922 35 HE3 LYS 4 HE3 LYS 725 9.181 -7.114 1.949 36 HZ1 LYS 4 HZ1 LYS 725 10.695 -7.996 -0.447 37 HZ2 LYS 4 HZ2 LYS 725 9.180 -7.253 -0.497 38 HZ3 LYS 4 HZ3 LYS 725 9.354 -8.762 0.239 39 H GLU 5 H GLU 726 8.965 -0.981 1.661 40 HA GLU 5 HA GLU 726 6.647 -2.188 2.781 41 HB2 GLU 5 HB2 GLU 726 8.092 0.376 3.429 42 HB3 GLU 5 HB3 GLU 726 6.677 -0.175 4.315 43 HG2 GLU 5 HG2 GLU 726 7.956 -2.315 4.753 44 HG3 GLU 5 HG3 GLU 726 9.378 -1.471 4.143 45 H PHE 6 H PHE 727 7.203 0.846 1.002 46 HA PHE 6 HA PHE 727 4.520 1.713 1.228 47 HB2 PHE 6 HB2 PHE 727 6.025 3.417 0.786 48 HB3 PHE 6 HB3 PHE 727 6.799 2.546 -0.538 49 HD1 PHE 6 HD1 PHE 727 3.933 4.589 0.477 50 HD2 PHE 6 HD2 PHE 727 5.847 2.600 -2.763 51 HE1 PHE 6 HE1 PHE 727 2.502 5.805 -1.111 52 HE2 PHE 6 HE2 PHE 727 4.421 3.814 -4.356 53 HZ PHE 6 HZ PHE 727 2.745 5.420 -3.530 54 H ASP 7 H ASP 728 6.201 -0.158 -1.275 55 HA ASP 7 HA ASP 728 4.098 -0.083 -3.144 56 HB2 ASP 7 HB2 ASP 728 6.364 -2.021 -2.741 57 HB3 ASP 7 HB3 ASP 728 5.161 -2.259 -4.005 58 H LYS 8 H LYS 729 4.720 -2.256 -0.422 59 HA LYS 8 HA LYS 729 2.396 -3.852 -0.916 60 HB2 LYS 8 HB2 LYS 729 4.058 -3.411 1.562 61 HB3 LYS 8 HB3 LYS 729 2.670 -4.486 1.523 62 HG2 LYS 8 HG2 LYS 729 3.792 -5.763 -0.294 63 HG3 LYS 8 HG3 LYS 729 5.216 -4.747 -0.055 64 HD2 LYS 8 HD2 LYS 729 5.403 -5.492 2.242 65 HD3 LYS 8 HD3 LYS 729 3.920 -6.435 2.084 66 HE2 LYS 8 HE2 LYS 729 6.498 -6.887 0.590 67 HE3 LYS 8 HE3 LYS 729 5.876 -7.867 1.915 68 HZ1 LYS 8 HZ1 LYS 729 3.941 -8.396 0.514 69 HZ2 LYS 8 HZ2 LYS 729 5.396 -8.931 -0.161 70 HZ3 LYS 8 HZ3 LYS 729 4.646 -7.543 -0.768 71 H PHE 9 H PHE 730 3.121 -1.035 1.035 72 HA PHE 9 HA PHE 730 0.765 -0.945 2.552 73 HB2 PHE 9 HB2 PHE 730 2.380 0.313 3.503 74 HB3 PHE 9 HB3 PHE 730 3.083 0.776 1.978 75 HD1 PHE 9 HD1 PHE 730 -0.020 1.441 3.960 76 HD2 PHE 9 HD2 PHE 730 3.056 2.977 1.437 77 HE1 PHE 9 HE1 PHE 730 -0.941 3.707 4.224 78 HE2 PHE 9 HE2 PHE 730 2.125 5.243 1.692 79 HZ PHE 9 HZ PHE 730 0.133 5.609 3.087 80 H GLU 10 H GLU 731 1.633 0.580 -0.500 81 HA GLU 10 HA GLU 731 -0.656 2.201 -0.713 82 HB2 GLU 10 HB2 GLU 731 -0.073 2.567 -2.971 83 HB3 GLU 10 HB3 GLU 731 1.449 2.356 -2.121 84 HG2 GLU 10 HG2 GLU 731 1.756 0.195 -3.006 85 HG3 GLU 10 HG3 GLU 731 0.088 0.116 -3.584 86 H GLU 11 H GLU 732 -0.050 -1.148 -1.656 87 HA GLU 11 HA GLU 732 -2.573 -1.494 -2.911 88 HB2 GLU 11 HB2 GLU 732 -0.696 -3.557 -1.762 89 HB3 GLU 11 HB3 GLU 732 -2.108 -3.922 -2.740 90 HG2 GLU 11 HG2 GLU 732 -1.065 -2.549 -4.564 91 HG3 GLU 11 HG3 GLU 732 0.399 -2.504 -3.582 92 H GLU 12 H GLU 733 -1.356 -1.831 0.320 93 HA GLU 12 HA GLU 733 -3.531 -3.292 1.393 94 HB2 GLU 12 HB2 GLU 733 -1.478 -1.523 2.732 95 HB3 GLU 12 HB3 GLU 733 -2.635 -2.521 3.604 96 HG2 GLU 12 HG2 GLU 733 -1.688 -4.525 2.638 97 HG3 GLU 12 HG3 GLU 733 -0.587 -3.561 1.659 98 H ARG 13 H ARG 734 -2.799 0.190 1.288 99 HA ARG 13 HA ARG 734 -5.213 0.927 2.609 100 HB2 ARG 13 HB2 ARG 734 -4.742 3.198 1.863 101 HB3 ARG 13 HB3 ARG 734 -3.297 2.447 2.520 102 HG2 ARG 13 HG2 ARG 734 -2.460 2.049 0.279 103 HG3 ARG 13 HG3 ARG 734 -3.931 2.740 -0.406 104 HD2 ARG 13 HD2 ARG 734 -3.414 4.878 0.686 105 HD3 ARG 13 HD3 ARG 734 -1.926 4.181 1.322 106 HE ARG 13 HE ARG 734 -2.109 3.976 -1.532 107 HH11 ARG 13 HH11 ARG 734 -1.271 6.109 1.114 108 HH12 ARG 13 HH12 ARG 734 -0.197 7.083 0.164 109 HH21 ARG 13 HH21 ARG 734 -0.697 5.264 -2.792 110 HH22 ARG 13 HH22 ARG 734 0.118 6.610 -2.066 111 H ALA 14 H ALA 735 -4.381 0.139 -0.661 112 HA ALA 14 HA ALA 735 -6.810 1.114 -1.831 113 HB1 ALA 14 HB1 ALA 735 -4.766 0.836 -3.153 114 HB2 ALA 14 HB2 ALA 735 -6.106 -0.093 -3.823 115 HB3 ALA 14 HB3 ALA 735 -4.842 -0.908 -2.900 116 H ARG 15 H ARG 736 -6.150 -1.421 0.215 117 HA ARG 15 HA ARG 736 -8.311 -3.113 -0.787 118 HB2 ARG 15 HB2 ARG 736 -6.416 -3.460 1.548 119 HB3 ARG 15 HB3 ARG 736 -7.669 -4.611 1.106 120 HG2 ARG 15 HG2 ARG 736 -6.606 -5.041 -1.002 121 HG3 ARG 15 HG3 ARG 736 -5.416 -3.777 -0.700 122 HD2 ARG 15 HD2 ARG 736 -4.598 -5.050 1.242 123 HD3 ARG 15 HD3 ARG 736 -5.757 -6.327 0.873 124 HE ARG 15 HE ARG 736 -4.447 -6.176 -1.429 125 HH11 ARG 15 HH11 ARG 736 -3.226 -6.236 1.849 126 HH12 ARG 15 HH12 ARG 736 -1.726 -6.989 1.417 127 HH21 ARG 15 HH21 ARG 736 -2.483 -7.186 -2.006 128 HH22 ARG 15 HH22 ARG 736 -1.300 -7.528 -0.786 129 H ALA 16 H ALA 737 -8.106 -0.370 0.878 130 HA ALA 16 HA ALA 737 -10.493 -0.985 2.487 131 HB1 ALA 16 HB1 ALA 737 -8.583 -0.582 3.951 132 HB2 ALA 16 HB2 ALA 737 -9.777 0.708 4.100 133 HB3 ALA 16 HB3 ALA 737 -8.304 0.974 3.168 134 H LYS 17 H LYS 738 -8.849 1.175 0.319 135 HA LYS 17 HA LYS 738 -11.368 2.645 -0.051 136 HB2 LYS 17 HB2 LYS 738 -9.378 3.864 1.157 137 HB3 LYS 17 HB3 LYS 738 -8.699 3.961 -0.459 138 HG2 LYS 17 HG2 LYS 738 -9.840 6.008 0.056 139 HG3 LYS 17 HG3 LYS 738 -10.723 5.152 -1.207 140 HD2 LYS 17 HD2 LYS 738 -12.385 4.424 0.337 141 HD3 LYS 17 HD3 LYS 738 -11.433 4.976 1.715 142 HE2 LYS 17 HE2 LYS 738 -13.259 6.519 1.252 143 HE3 LYS 17 HE3 LYS 738 -11.701 7.292 0.970 144 HZ1 LYS 17 HZ1 LYS 738 -13.266 7.815 -0.777 145 HZ2 LYS 17 HZ2 LYS 738 -13.491 6.177 -1.121 146 HZ3 LYS 17 HZ3 LYS 738 -11.988 6.904 -1.402 147 H TRP 18 H TRP 739 -11.379 3.733 -2.262 148 HA TRP 18 HA TRP 739 -11.347 3.597 -4.521 149 HB2 TRP 18 HB2 TRP 739 -8.731 2.131 -4.107 150 HB3 TRP 18 HB3 TRP 739 -9.339 2.681 -5.662 151 HD1 TRP 18 HD1 TRP 739 -7.715 3.956 -2.462 152 HE1 TRP 18 HE1 TRP 739 -6.930 6.379 -2.837 153 HE3 TRP 18 HE3 TRP 739 -9.866 4.812 -7.016 154 HZ2 TRP 18 HZ2 TRP 739 -7.184 8.380 -4.805 155 HZ3 TRP 18 HZ3 TRP 739 -9.547 7.008 -8.077 156 HH2 TRP 18 HH2 TRP 739 -8.233 8.754 -6.992 Start of MODEL 13 1 H1 HIS 1 H1 HIS 722 13.508 4.262 4.477 2 H2 HIS 1 H2 HIS 722 12.159 3.376 4.972 3 H3 HIS 1 H3 HIS 722 12.260 5.023 5.326 4 HA HIS 1 HA HIS 722 10.737 4.602 3.505 5 HB2 HIS 1 HB2 HIS 722 12.118 6.701 3.656 6 HB3 HIS 1 HB3 HIS 722 13.268 5.961 2.552 7 HD1 HIS 1 HD1 HIS 722 12.667 5.929 0.073 8 HD2 HIS 1 HD2 HIS 722 9.651 7.451 2.495 9 HE1 HIS 1 HE1 HIS 722 11.018 6.993 -1.493 10 HE2 HIS 1 HE2 HIS 722 9.290 8.053 0.006 11 H ASP 2 H ASP 723 10.942 2.234 3.205 12 HA ASP 2 HA ASP 723 12.743 1.459 1.032 13 HB2 ASP 2 HB2 ASP 723 11.236 -0.077 3.121 14 HB3 ASP 2 HB3 ASP 723 11.739 -0.884 1.640 15 H LYS 3 H LYS 724 12.078 0.851 -0.900 16 HA LYS 3 HA LYS 724 9.652 1.553 -2.007 17 HB2 LYS 3 HB2 LYS 724 11.470 1.170 -3.464 18 HB3 LYS 3 HB3 LYS 724 11.761 -0.437 -2.817 19 HG2 LYS 3 HG2 LYS 724 10.799 -0.646 -4.999 20 HG3 LYS 3 HG3 LYS 724 9.609 -1.168 -3.811 21 HD2 LYS 3 HD2 LYS 724 8.701 1.200 -3.953 22 HD3 LYS 3 HD3 LYS 724 9.704 1.370 -5.398 23 HE2 LYS 3 HE2 LYS 724 7.535 0.696 -6.087 24 HE3 LYS 3 HE3 LYS 724 8.613 -0.675 -6.299 25 HZ1 LYS 3 HZ1 LYS 724 7.599 -1.734 -4.455 26 H LYS 4 H LYS 725 10.681 -1.618 -0.790 27 HA LYS 4 HA LYS 725 8.498 -3.122 -1.592 28 HB2 LYS 4 HB2 LYS 725 10.619 -4.039 -0.718 29 HB3 LYS 4 HB3 LYS 725 10.188 -3.474 0.889 30 HG2 LYS 4 HG2 LYS 725 8.264 -4.947 0.916 31 HG3 LYS 4 HG3 LYS 725 8.642 -5.471 -0.723 32 HD2 LYS 4 HD2 LYS 725 10.661 -6.517 -0.009 33 HD3 LYS 4 HD3 LYS 725 10.535 -5.794 1.595 34 HE2 LYS 4 HE2 LYS 725 9.892 -8.148 1.637 35 HE3 LYS 4 HE3 LYS 725 8.531 -7.108 2.041 36 HZ1 LYS 4 HZ1 LYS 725 7.716 -7.366 -0.221 37 HZ2 LYS 4 HZ2 LYS 725 7.872 -8.868 0.540 38 HZ3 LYS 4 HZ3 LYS 725 9.020 -8.376 -0.596 39 H GLU 5 H GLU 726 8.966 -1.210 1.340 40 HA GLU 5 HA GLU 726 6.643 -2.218 2.637 41 HB2 GLU 5 HB2 GLU 726 8.298 0.241 3.183 42 HB3 GLU 5 HB3 GLU 726 7.001 -0.328 4.223 43 HG2 GLU 5 HG2 GLU 726 8.244 -2.463 4.498 44 HG3 GLU 5 HG3 GLU 726 9.577 -1.745 3.590 45 H PHE 6 H PHE 727 7.321 0.772 0.831 46 HA PHE 6 HA PHE 727 4.735 1.857 1.282 47 HB2 PHE 6 HB2 PHE 727 6.267 3.479 0.779 48 HB3 PHE 6 HB3 PHE 727 7.000 2.563 -0.534 49 HD1 PHE 6 HD1 PHE 727 6.093 2.699 -2.767 50 HD2 PHE 6 HD2 PHE 727 4.238 4.753 0.463 51 HE1 PHE 6 HE1 PHE 727 4.785 4.030 -4.368 52 HE2 PHE 6 HE2 PHE 727 2.921 6.080 -1.132 53 HZ PHE 6 HZ PHE 727 3.195 5.721 -3.551 54 H ASP 7 H ASP 728 6.099 -0.128 -1.301 55 HA ASP 7 HA ASP 728 3.854 0.085 -3.007 56 HB2 ASP 7 HB2 ASP 728 6.033 -1.989 -2.826 57 HB3 ASP 7 HB3 ASP 728 4.742 -2.067 -4.025 58 H LYS 8 H LYS 729 4.625 -2.107 -0.358 59 HA LYS 8 HA LYS 729 2.263 -3.675 -0.654 60 HB2 LYS 8 HB2 LYS 729 4.225 -4.437 0.649 61 HB3 LYS 8 HB3 LYS 729 3.924 -3.166 1.824 62 HG2 LYS 8 HG2 LYS 729 1.748 -4.180 2.341 63 HG3 LYS 8 HG3 LYS 729 2.094 -5.474 1.192 64 HD2 LYS 8 HD2 LYS 729 4.038 -6.133 2.507 65 HD3 LYS 8 HD3 LYS 729 3.726 -4.822 3.644 66 HE2 LYS 8 HE2 LYS 729 1.906 -7.158 3.077 67 HE3 LYS 8 HE3 LYS 729 2.915 -6.955 4.508 68 HZ1 LYS 8 HZ1 LYS 729 0.583 -5.307 3.699 69 HZ2 LYS 8 HZ2 LYS 729 1.640 -4.882 4.956 70 HZ3 LYS 8 HZ3 LYS 729 0.725 -6.297 5.067 71 H PHE 9 H PHE 730 3.128 -0.777 1.102 72 HA PHE 9 HA PHE 730 0.826 -0.538 2.697 73 HB2 PHE 9 HB2 PHE 730 2.477 0.767 3.518 74 HB3 PHE 9 HB3 PHE 730 3.158 1.094 1.947 75 HD1 PHE 9 HD1 PHE 730 3.214 3.256 1.307 76 HD2 PHE 9 HD2 PHE 730 0.052 1.948 3.852 77 HE1 PHE 9 HE1 PHE 730 2.313 5.551 1.379 78 HE2 PHE 9 HE2 PHE 730 -0.844 4.239 3.928 79 HZ PHE 9 HZ PHE 730 0.287 6.043 2.689 80 H GLU 10 H GLU 731 1.641 0.833 -0.470 81 HA GLU 10 HA GLU 731 -0.755 2.302 -0.759 82 HB2 GLU 10 HB2 GLU 731 -0.266 2.489 -3.090 83 HB3 GLU 10 HB3 GLU 731 1.263 2.573 -2.230 84 HG2 GLU 10 HG2 GLU 731 1.883 0.420 -2.896 85 HG3 GLU 10 HG3 GLU 731 0.239 0.008 -3.392 86 H GLU 11 H GLU 732 0.068 -1.054 -1.403 87 HA GLU 11 HA GLU 732 -2.373 -1.694 -2.681 88 HB2 GLU 11 HB2 GLU 732 -0.357 -3.433 -1.272 89 HB3 GLU 11 HB3 GLU 732 -1.775 -4.071 -2.092 90 HG2 GLU 11 HG2 GLU 732 -0.975 -3.020 -4.183 91 HG3 GLU 11 HG3 GLU 732 0.495 -2.542 -3.334 92 H GLU 12 H GLU 733 -1.305 -1.626 0.630 93 HA GLU 12 HA GLU 733 -3.465 -3.006 1.809 94 HB2 GLU 12 HB2 GLU 733 -1.746 -0.801 2.965 95 HB3 GLU 12 HB3 GLU 733 -2.802 -1.848 3.895 96 HG2 GLU 12 HG2 GLU 733 -0.389 -2.720 2.325 97 HG3 GLU 12 HG3 GLU 733 -0.477 -2.523 4.073 98 H ARG 13 H ARG 734 -2.869 0.461 1.323 99 HA ARG 13 HA ARG 734 -5.375 1.263 2.392 100 HB2 ARG 13 HB2 ARG 734 -4.849 3.472 1.546 101 HB3 ARG 13 HB3 ARG 734 -3.428 2.769 2.302 102 HG2 ARG 13 HG2 ARG 734 -2.549 2.197 0.088 103 HG3 ARG 13 HG3 ARG 734 -3.966 2.941 -0.654 104 HD2 ARG 13 HD2 ARG 734 -3.359 5.084 0.387 105 HD3 ARG 13 HD3 ARG 734 -1.917 4.330 1.069 106 HE ARG 13 HE ARG 734 -1.998 3.974 -1.741 107 HH11 ARG 13 HH11 ARG 734 -1.392 6.405 0.698 108 HH12 ARG 13 HH12 ARG 734 -0.340 7.345 -0.311 109 HH21 ARG 13 HH21 ARG 734 -0.578 5.184 -3.067 110 HH22 ARG 13 HH22 ARG 734 0.131 6.642 -2.453 111 H ALA 14 H ALA 735 -4.300 0.294 -0.772 112 HA ALA 14 HA ALA 735 -6.578 1.205 -2.208 113 HB1 ALA 14 HB1 ALA 735 -4.458 0.660 -3.316 114 HB2 ALA 14 HB2 ALA 735 -5.806 -0.248 -4.000 115 HB3 ALA 14 HB3 ALA 735 -4.681 -1.038 -2.895 116 H ARG 15 H ARG 736 -5.751 -1.858 -0.612 117 HA ARG 15 HA ARG 736 -8.131 -3.194 -1.431 118 HB2 ARG 15 HB2 ARG 736 -6.324 -3.775 0.923 119 HB3 ARG 15 HB3 ARG 736 -7.574 -4.848 0.313 120 HG2 ARG 15 HG2 ARG 736 -5.046 -4.012 -1.082 121 HG3 ARG 15 HG3 ARG 736 -5.468 -5.616 -0.488 122 HD2 ARG 15 HD2 ARG 736 -6.897 -4.136 -2.693 123 HD3 ARG 15 HD3 ARG 736 -5.714 -5.420 -2.926 124 HE ARG 15 HE ARG 736 -7.614 -6.521 -1.299 125 HH11 ARG 15 HH11 ARG 736 -7.640 -4.990 -4.447 126 HH12 ARG 15 HH12 ARG 736 -8.984 -5.920 -5.027 127 HH21 ARG 15 HH21 ARG 736 -9.387 -7.746 -2.062 128 HH22 ARG 15 HH22 ARG 736 -9.977 -7.485 -3.676 129 H ALA 16 H ALA 737 -7.287 -1.105 1.230 130 HA ALA 16 HA ALA 737 -9.660 -1.518 2.749 131 HB1 ALA 16 HB1 ALA 737 -9.025 0.513 3.932 132 HB2 ALA 16 HB2 ALA 737 -7.833 0.883 2.687 133 HB3 ALA 16 HB3 ALA 737 -7.625 -0.536 3.711 134 H LYS 17 H LYS 738 -8.803 0.491 0.032 135 HA LYS 17 HA LYS 738 -11.135 2.159 0.172 136 HB2 LYS 17 HB2 LYS 738 -9.004 2.915 -0.843 137 HB3 LYS 17 HB3 LYS 738 -9.198 1.712 -2.109 138 HG2 LYS 17 HG2 LYS 738 -11.288 2.829 -2.800 139 HG3 LYS 17 HG3 LYS 738 -10.987 4.074 -1.587 140 HD2 LYS 17 HD2 LYS 738 -8.894 4.658 -2.689 141 HD3 LYS 17 HD3 LYS 738 -9.157 3.386 -3.883 142 HE2 LYS 17 HE2 LYS 738 -11.206 4.521 -4.618 143 HE3 LYS 17 HE3 LYS 738 -10.906 5.803 -3.444 144 HZ1 LYS 17 HZ1 LYS 738 -9.138 5.089 -5.719 145 HZ2 LYS 17 HZ2 LYS 738 -8.837 6.308 -4.587 146 HZ3 LYS 17 HZ3 LYS 738 -10.151 6.441 -5.640 147 H TRP 18 H TRP 739 -10.320 -0.891 -1.207 148 HA TRP 18 HA TRP 739 -12.311 -0.965 -3.231 149 HB2 TRP 18 HB2 TRP 739 -10.256 -2.408 -3.175 150 HB3 TRP 18 HB3 TRP 739 -10.987 -3.311 -1.854 151 HD1 TRP 18 HD1 TRP 739 -11.743 -2.453 -5.557 152 HE1 TRP 18 HE1 TRP 739 -13.023 -4.435 -6.587 153 HE3 TRP 18 HE3 TRP 739 -12.222 -5.370 -1.383 154 HZ2 TRP 18 HZ2 TRP 739 -14.089 -6.907 -5.739 155 HZ3 TRP 18 HZ3 TRP 739 -13.384 -7.529 -1.580 156 HH2 TRP 18 HH2 TRP 739 -14.299 -8.278 -3.713 Start of MODEL 14 1 H1 HIS 1 H1 HIS 722 11.183 5.766 0.547 2 H2 HIS 1 H2 HIS 722 12.607 5.454 -0.307 3 H3 HIS 1 H3 HIS 722 12.367 6.966 0.405 4 HA HIS 1 HA HIS 722 13.909 5.674 1.702 5 HB2 HIS 1 HB2 HIS 722 12.132 7.215 2.749 6 HB3 HIS 1 HB3 HIS 722 11.289 5.736 3.191 7 HD1 HIS 1 HD1 HIS 722 12.308 4.294 5.096 8 HD2 HIS 1 HD2 HIS 722 14.453 7.759 4.223 9 HE1 HIS 1 HE1 HIS 722 13.900 4.620 7.018 10 HE2 HIS 1 HE2 HIS 722 15.270 6.641 6.405 11 H ASP 2 H ASP 723 10.675 4.153 1.776 12 HA ASP 2 HA ASP 723 12.023 1.536 1.817 13 HB2 ASP 2 HB2 ASP 723 9.575 2.350 3.401 14 HB3 ASP 2 HB3 ASP 723 10.119 0.690 3.209 15 H LYS 3 H LYS 724 11.745 1.504 -0.446 16 HA LYS 3 HA LYS 724 9.394 1.952 -1.846 17 HB2 LYS 3 HB2 LYS 724 11.383 1.789 -3.108 18 HB3 LYS 3 HB3 LYS 724 11.787 0.219 -2.427 19 HG2 LYS 3 HG2 LYS 724 11.051 -0.029 -4.718 20 HG3 LYS 3 HG3 LYS 724 9.886 -0.773 -3.628 21 HD2 LYS 3 HD2 LYS 724 8.671 1.493 -3.784 22 HD3 LYS 3 HD3 LYS 724 9.678 1.747 -5.216 23 HE2 LYS 3 HE2 LYS 724 7.662 0.778 -5.969 24 HE3 LYS 3 HE3 LYS 724 8.877 -0.487 -6.037 25 HZ1 LYS 3 HZ1 LYS 724 7.882 -1.511 -4.144 26 H LYS 4 H LYS 725 10.692 -1.217 -0.839 27 HA LYS 4 HA LYS 725 8.567 -2.707 -1.857 28 HB2 LYS 4 HB2 LYS 725 10.862 -3.520 -1.154 29 HB3 LYS 4 HB3 LYS 725 10.268 -3.501 0.501 30 HG2 LYS 4 HG2 LYS 725 8.564 -5.123 -0.062 31 HG3 LYS 4 HG3 LYS 725 9.079 -5.092 -1.750 32 HD2 LYS 4 HD2 LYS 725 11.260 -5.966 -1.125 33 HD3 LYS 4 HD3 LYS 725 10.800 -5.938 0.577 34 HE2 LYS 4 HE2 LYS 725 9.534 -7.609 -1.588 35 HE3 LYS 4 HE3 LYS 725 10.621 -8.187 -0.328 36 HZ1 LYS 4 HZ1 LYS 725 7.913 -7.044 0.064 37 HZ2 LYS 4 HZ2 LYS 725 8.967 -7.467 1.317 38 HZ3 LYS 4 HZ3 LYS 725 8.370 -8.657 0.279 39 H GLU 5 H GLU 726 9.019 -1.185 1.276 40 HA GLU 5 HA GLU 726 6.764 -2.411 2.514 41 HB2 GLU 5 HB2 GLU 726 8.291 0.100 3.189 42 HB3 GLU 5 HB3 GLU 726 7.015 -0.568 4.191 43 HG2 GLU 5 HG2 GLU 726 9.533 -2.034 3.450 44 HG3 GLU 5 HG3 GLU 726 9.291 -1.146 4.955 45 H PHE 6 H PHE 727 7.292 0.777 1.017 46 HA PHE 6 HA PHE 727 4.657 1.691 1.446 47 HB2 PHE 6 HB2 PHE 727 6.105 3.409 1.072 48 HB3 PHE 6 HB3 PHE 727 6.962 2.581 -0.223 49 HD1 PHE 6 HD1 PHE 727 6.178 2.744 -2.506 50 HD2 PHE 6 HD2 PHE 727 4.084 4.651 0.671 51 HE1 PHE 6 HE1 PHE 727 4.933 4.096 -4.140 52 HE2 PHE 6 HE2 PHE 727 2.833 5.999 -0.959 53 HZ PHE 6 HZ PHE 727 3.256 5.723 -3.366 54 H ASP 7 H ASP 728 6.143 -0.112 -1.180 55 HA ASP 7 HA ASP 728 3.969 0.060 -2.971 56 HB2 ASP 7 HB2 ASP 728 6.231 -1.902 -2.684 57 HB3 ASP 7 HB3 ASP 728 4.977 -2.123 -3.902 58 H LYS 8 H LYS 729 4.727 -2.285 -0.411 59 HA LYS 8 HA LYS 729 2.376 -3.847 -0.863 60 HB2 LYS 8 HB2 LYS 729 4.089 -3.603 1.620 61 HB3 LYS 8 HB3 LYS 729 2.844 -4.818 1.367 62 HG2 LYS 8 HG2 LYS 729 5.416 -4.505 -0.160 63 HG3 LYS 8 HG3 LYS 729 4.986 -5.800 0.957 64 HD2 LYS 8 HD2 LYS 729 3.602 -5.214 -1.658 65 HD3 LYS 8 HD3 LYS 729 4.789 -6.487 -1.395 66 HE2 LYS 8 HE2 LYS 729 3.324 -7.574 0.192 67 HE3 LYS 8 HE3 LYS 729 2.155 -6.262 0.048 68 HZ1 LYS 8 HZ1 LYS 729 2.970 -8.099 -2.133 69 HZ2 LYS 8 HZ2 LYS 729 1.861 -6.827 -2.281 70 HZ3 LYS 8 HZ3 LYS 729 1.505 -8.154 -1.290 71 H PHE 9 H PHE 730 3.165 -1.037 1.007 72 HA PHE 9 HA PHE 730 0.858 -0.976 2.648 73 HB2 PHE 9 HB2 PHE 730 2.501 0.322 3.530 74 HB3 PHE 9 HB3 PHE 730 3.129 0.787 1.971 75 HD1 PHE 9 HD1 PHE 730 3.081 2.989 1.496 76 HD2 PHE 9 HD2 PHE 730 0.010 1.351 3.960 77 HE1 PHE 9 HE1 PHE 730 2.068 5.222 1.731 78 HE2 PHE 9 HE2 PHE 730 -1.000 3.583 4.199 79 HZ PHE 9 HZ PHE 730 0.031 5.522 3.083 80 H GLU 10 H GLU 731 1.669 0.553 -0.448 81 HA GLU 10 HA GLU 731 -0.756 1.989 -0.665 82 HB2 GLU 10 HB2 GLU 731 -0.150 2.557 -2.824 83 HB3 GLU 10 HB3 GLU 731 1.410 2.220 -2.093 84 HG2 GLU 10 HG2 GLU 731 1.657 0.219 -3.240 85 HG3 GLU 10 HG3 GLU 731 -0.070 0.094 -3.585 86 H GLU 11 H GLU 732 0.120 -1.312 -1.431 87 HA GLU 11 HA GLU 732 -2.287 -1.981 -2.758 88 HB2 GLU 11 HB2 GLU 732 -0.367 -3.714 -1.199 89 HB3 GLU 11 HB3 GLU 732 -1.713 -4.341 -2.137 90 HG2 GLU 11 HG2 GLU 732 -0.707 -3.266 -4.151 91 HG3 GLU 11 HG3 GLU 732 0.703 -2.877 -3.165 92 H GLU 12 H GLU 733 -1.308 -1.883 0.589 93 HA GLU 12 HA GLU 733 -3.597 -3.153 1.673 94 HB2 GLU 12 HB2 GLU 733 -1.612 -1.248 2.911 95 HB3 GLU 12 HB3 GLU 733 -2.892 -2.036 3.817 96 HG2 GLU 12 HG2 GLU 733 -1.926 -4.228 3.023 97 HG3 GLU 12 HG3 GLU 733 -0.540 -3.296 2.457 98 H ARG 13 H ARG 734 -2.775 0.253 1.091 99 HA ARG 13 HA ARG 734 -5.120 1.273 2.311 100 HB2 ARG 13 HB2 ARG 734 -4.558 3.386 1.403 101 HB3 ARG 13 HB3 ARG 734 -3.027 2.603 1.753 102 HG2 ARG 13 HG2 ARG 734 -2.752 2.050 -0.596 103 HG3 ARG 13 HG3 ARG 734 -4.319 2.770 -0.960 104 HD2 ARG 13 HD2 ARG 734 -3.463 4.932 -0.102 105 HD3 ARG 13 HD3 ARG 734 -1.884 4.188 0.109 106 HE ARG 13 HE ARG 734 -2.058 3.753 -2.398 107 HH11 ARG 13 HH11 ARG 734 -3.557 6.506 -0.833 108 HH12 ARG 13 HH12 ARG 734 -3.414 7.534 -2.221 109 HH21 ARG 13 HH21 ARG 734 -1.855 5.116 -4.225 110 HH22 ARG 13 HH22 ARG 734 -2.447 6.746 -4.147 111 H ALA 14 H ALA 735 -4.403 0.005 -0.839 112 HA ALA 14 HA ALA 735 -6.771 0.955 -2.119 113 HB1 ALA 14 HB1 ALA 735 -4.775 0.401 -3.396 114 HB2 ALA 14 HB2 ALA 735 -6.143 -0.581 -3.923 115 HB3 ALA 14 HB3 ALA 735 -4.902 -1.283 -2.886 116 H ARG 15 H ARG 736 -6.175 -1.530 0.118 117 HA ARG 15 HA ARG 736 -8.308 -3.271 -0.737 118 HB2 ARG 15 HB2 ARG 736 -6.872 -3.192 1.924 119 HB3 ARG 15 HB3 ARG 736 -7.904 -4.490 1.342 120 HG2 ARG 15 HG2 ARG 736 -6.316 -4.926 -0.471 121 HG3 ARG 15 HG3 ARG 736 -5.275 -3.641 0.145 122 HD2 ARG 15 HD2 ARG 736 -4.355 -5.629 0.994 123 HD3 ARG 15 HD3 ARG 736 -5.250 -4.930 2.340 124 HE ARG 15 HE ARG 736 -6.874 -6.745 0.886 125 HH11 ARG 15 HH11 ARG 736 -4.286 -6.621 3.241 126 HH12 ARG 15 HH12 ARG 736 -4.614 -8.202 3.874 127 HH21 ARG 15 HH21 ARG 736 -7.321 -8.818 1.728 128 HH22 ARG 15 HH22 ARG 736 -6.339 -9.457 3.006 129 H ALA 16 H ALA 737 -8.018 -0.421 1.139 130 HA ALA 16 HA ALA 737 -10.683 -0.868 2.311 131 HB1 ALA 16 HB1 ALA 737 -8.909 -0.600 3.974 132 HB2 ALA 16 HB2 ALA 737 -10.066 0.729 4.045 133 HB3 ALA 16 HB3 ALA 737 -8.496 0.970 3.279 134 H LYS 17 H LYS 738 -8.627 1.449 0.630 135 HA LYS 17 HA LYS 738 -10.928 3.251 0.344 136 HB2 LYS 17 HB2 LYS 738 -7.977 3.804 -0.002 137 HB3 LYS 17 HB3 LYS 738 -9.262 4.990 -0.184 138 HG2 LYS 17 HG2 LYS 738 -9.871 4.686 2.168 139 HG3 LYS 17 HG3 LYS 738 -8.563 3.515 2.347 140 HD2 LYS 17 HD2 LYS 738 -6.935 5.244 1.766 141 HD3 LYS 17 HD3 LYS 738 -8.239 6.417 1.582 142 HE2 LYS 17 HE2 LYS 738 -7.516 4.961 4.121 143 HE3 LYS 17 HE3 LYS 738 -7.116 6.636 3.746 144 HZ1 LYS 17 HZ1 LYS 738 -9.864 5.544 3.993 145 HZ2 LYS 17 HZ2 LYS 738 -9.466 7.153 3.673 146 HZ3 LYS 17 HZ3 LYS 738 -9.069 6.464 5.165 147 H TRP 18 H TRP 739 -10.168 4.719 -1.818 148 HA TRP 18 HA TRP 739 -10.265 2.736 -3.989 149 HB2 TRP 18 HB2 TRP 739 -12.394 4.036 -3.500 150 HB3 TRP 18 HB3 TRP 739 -11.537 5.472 -4.042 151 HD1 TRP 18 HD1 TRP 739 -11.184 5.775 -6.656 152 HE1 TRP 18 HE1 TRP 739 -12.160 4.549 -8.703 153 HE3 TRP 18 HE3 TRP 739 -13.148 1.691 -4.293 154 HZ2 TRP 18 HZ2 TRP 739 -13.576 2.164 -9.235 155 HZ3 TRP 18 HZ3 TRP 739 -14.297 -0.013 -5.641 156 HH2 TRP 18 HH2 TRP 739 -14.507 0.220 -8.061 Start of MODEL 15 1 H1 HIS 1 H1 HIS 722 11.037 5.635 4.469 2 H2 HIS 1 H2 HIS 722 9.833 5.683 3.285 3 H3 HIS 1 H3 HIS 722 10.561 7.115 3.810 4 HA HIS 1 HA HIS 722 11.372 6.402 1.637 5 HB2 HIS 1 HB2 HIS 722 12.765 7.715 3.290 6 HB3 HIS 1 HB3 HIS 722 13.508 6.195 3.771 7 HD1 HIS 1 HD1 HIS 722 15.636 5.717 2.607 8 HD2 HIS 1 HD2 HIS 722 13.137 8.134 0.329 9 HE1 HIS 1 HE1 HIS 722 16.943 6.277 0.533 10 HE2 HIS 1 HE2 HIS 722 15.364 7.636 -0.886 11 H ASP 2 H ASP 723 10.120 4.131 1.975 12 HA ASP 2 HA ASP 723 12.180 2.119 1.466 13 HB2 ASP 2 HB2 ASP 723 9.947 1.829 3.474 14 HB3 ASP 2 HB3 ASP 723 10.763 0.443 2.765 15 H LYS 3 H LYS 724 11.796 1.634 -0.549 16 HA LYS 3 HA LYS 724 9.443 1.853 -1.989 17 HB2 LYS 3 HB2 LYS 724 11.441 1.574 -3.216 18 HB3 LYS 3 HB3 LYS 724 11.877 0.114 -2.338 19 HG2 LYS 3 HG2 LYS 724 11.179 -0.638 -4.440 20 HG3 LYS 3 HG3 LYS 724 9.812 -0.939 -3.382 21 HD2 LYS 3 HD2 LYS 724 8.966 1.356 -4.155 22 HD3 LYS 3 HD3 LYS 724 10.126 1.169 -5.475 23 HE2 LYS 3 HE2 LYS 724 7.898 0.362 -6.096 24 HE3 LYS 3 HE3 LYS 724 9.090 -0.935 -6.112 25 HZ1 LYS 3 HZ1 LYS 724 8.153 -1.725 -4.035 26 H LYS 4 H LYS 725 10.813 -1.051 -0.460 27 HA LYS 4 HA LYS 725 8.901 -2.846 -1.368 28 HB2 LYS 4 HB2 LYS 725 11.136 -3.356 -0.320 29 HB3 LYS 4 HB3 LYS 725 10.401 -3.038 1.245 30 HG2 LYS 4 HG2 LYS 725 8.814 -4.853 0.868 31 HG3 LYS 4 HG3 LYS 725 9.554 -5.160 -0.705 32 HD2 LYS 4 HD2 LYS 725 11.691 -5.635 0.421 33 HD3 LYS 4 HD3 LYS 725 10.911 -5.384 1.978 34 HE2 LYS 4 HE2 LYS 725 9.359 -7.230 1.468 35 HE3 LYS 4 HE3 LYS 725 10.221 -7.509 -0.045 36 HZ1 LYS 4 HZ1 LYS 725 12.232 -7.950 1.261 37 HZ2 LYS 4 HZ2 LYS 725 10.985 -9.027 1.639 38 HZ3 LYS 4 HZ3 LYS 725 11.350 -7.755 2.689 39 H GLU 5 H GLU 726 8.959 -0.808 1.493 40 HA GLU 5 HA GLU 726 6.710 -2.008 2.746 41 HB2 GLU 5 HB2 GLU 726 8.023 0.682 3.159 42 HB3 GLU 5 HB3 GLU 726 6.721 0.059 4.164 43 HG2 GLU 5 HG2 GLU 726 9.450 -1.163 3.820 44 HG3 GLU 5 HG3 GLU 726 8.859 -0.286 5.232 45 H PHE 6 H PHE 727 7.140 1.005 0.883 46 HA PHE 6 HA PHE 727 4.431 1.760 1.071 47 HB2 PHE 6 HB2 PHE 727 5.900 3.498 0.616 48 HB3 PHE 6 HB3 PHE 727 6.688 2.637 -0.705 49 HD1 PHE 6 HD1 PHE 727 5.829 2.777 -2.924 50 HD2 PHE 6 HD2 PHE 727 3.687 4.504 0.317 51 HE1 PHE 6 HE1 PHE 727 4.382 3.971 -4.516 52 HE2 PHE 6 HE2 PHE 727 2.234 5.691 -1.268 53 HZ PHE 6 HZ PHE 727 2.581 5.427 -3.687 54 H ASP 7 H ASP 728 6.176 -0.150 -1.334 55 HA ASP 7 HA ASP 728 4.126 -0.233 -3.261 56 HB2 ASP 7 HB2 ASP 728 6.445 -2.042 -2.649 57 HB3 ASP 7 HB3 ASP 728 5.261 -2.499 -3.870 58 H LYS 8 H LYS 729 4.777 -2.327 -0.470 59 HA LYS 8 HA LYS 729 2.487 -3.985 -0.939 60 HB2 LYS 8 HB2 LYS 729 4.128 -3.523 1.556 61 HB3 LYS 8 HB3 LYS 729 2.882 -4.752 1.394 62 HG2 LYS 8 HG2 LYS 729 4.151 -5.845 -0.359 63 HG3 LYS 8 HG3 LYS 729 5.383 -4.584 -0.274 64 HD2 LYS 8 HD2 LYS 729 5.887 -5.208 2.021 65 HD3 LYS 8 HD3 LYS 729 4.623 -6.437 1.982 66 HE2 LYS 8 HE2 LYS 729 7.049 -6.391 0.196 67 HE3 LYS 8 HE3 LYS 729 6.892 -7.361 1.658 68 HZ1 LYS 8 HZ1 LYS 729 5.178 -7.575 -0.757 69 HZ2 LYS 8 HZ2 LYS 729 5.009 -8.500 0.647 70 HZ3 LYS 8 HZ3 LYS 729 6.394 -8.658 -0.307 71 H PHE 9 H PHE 730 3.144 -1.095 0.893 72 HA PHE 9 HA PHE 730 0.821 -1.054 2.500 73 HB2 PHE 9 HB2 PHE 730 2.437 0.267 3.380 74 HB3 PHE 9 HB3 PHE 730 3.077 0.725 1.826 75 HD1 PHE 9 HD1 PHE 730 2.949 2.909 1.234 76 HD2 PHE 9 HD2 PHE 730 0.023 1.328 3.901 77 HE1 PHE 9 HE1 PHE 730 1.956 5.149 1.478 78 HE2 PHE 9 HE2 PHE 730 -0.966 3.570 4.147 79 HZ PHE 9 HZ PHE 730 0.002 5.479 2.935 80 H GLU 10 H GLU 731 1.597 0.421 -0.611 81 HA GLU 10 HA GLU 731 -0.773 1.923 -0.860 82 HB2 GLU 10 HB2 GLU 731 -0.250 2.190 -3.161 83 HB3 GLU 10 HB3 GLU 731 1.290 2.118 -2.318 84 HG2 GLU 10 HG2 GLU 731 1.687 -0.098 -3.046 85 HG3 GLU 10 HG3 GLU 731 0.035 -0.259 -3.652 86 H GLU 11 H GLU 732 -0.027 -1.432 -1.556 87 HA GLU 11 HA GLU 732 -2.473 -2.039 -2.855 88 HB2 GLU 11 HB2 GLU 732 -0.431 -3.772 -1.474 89 HB3 GLU 11 HB3 GLU 732 -1.834 -4.422 -2.310 90 HG2 GLU 11 HG2 GLU 732 0.234 -2.673 -3.616 91 HG3 GLU 11 HG3 GLU 732 0.276 -4.436 -3.631 92 H GLU 12 H GLU 733 -1.328 -2.246 0.435 93 HA GLU 12 HA GLU 733 -3.585 -3.595 1.493 94 HB2 GLU 12 HB2 GLU 733 -1.426 -1.951 2.814 95 HB3 GLU 12 HB3 GLU 733 -2.643 -2.849 3.706 96 HG2 GLU 12 HG2 GLU 733 -1.852 -4.929 2.711 97 HG3 GLU 12 HG3 GLU 733 -0.647 -4.032 1.791 98 H ARG 13 H ARG 734 -2.679 -0.161 1.343 99 HA ARG 13 HA ARG 734 -4.946 0.726 2.818 100 HB2 ARG 13 HB2 ARG 734 -4.334 2.958 2.176 101 HB3 ARG 13 HB3 ARG 734 -2.864 2.068 2.542 102 HG2 ARG 13 HG2 ARG 734 -2.414 1.781 0.184 103 HG3 ARG 13 HG3 ARG 734 -3.928 2.591 -0.223 104 HD2 ARG 13 HD2 ARG 734 -3.120 4.632 0.861 105 HD3 ARG 13 HD3 ARG 734 -1.603 3.823 1.251 106 HE ARG 13 HE ARG 734 -2.026 3.653 -1.518 107 HH11 ARG 13 HH11 ARG 734 -1.366 6.076 0.924 108 HH12 ARG 13 HH12 ARG 734 -0.498 7.118 -0.159 109 HH21 ARG 13 HH21 ARG 734 -0.890 5.028 -2.951 110 HH22 ARG 13 HH22 ARG 734 -0.226 6.520 -2.363 111 H ALA 14 H ALA 735 -4.365 0.039 -0.547 112 HA ALA 14 HA ALA 735 -6.667 1.387 -1.555 113 HB1 ALA 14 HB1 ALA 735 -4.715 0.909 -2.952 114 HB2 ALA 14 HB2 ALA 735 -6.196 0.245 -3.642 115 HB3 ALA 14 HB3 ALA 735 -5.051 -0.818 -2.823 116 H ARG 15 H ARG 736 -6.465 -1.294 0.371 117 HA ARG 15 HA ARG 736 -8.680 -2.739 -0.789 118 HB2 ARG 15 HB2 ARG 736 -7.391 -2.964 1.936 119 HB3 ARG 15 HB3 ARG 736 -8.606 -4.063 1.298 120 HG2 ARG 15 HG2 ARG 736 -7.054 -4.647 -0.536 121 HG3 ARG 15 HG3 ARG 736 -5.833 -3.620 0.217 122 HD2 ARG 15 HD2 ARG 736 -7.129 -6.050 1.443 123 HD3 ARG 15 HD3 ARG 736 -5.489 -5.951 0.811 124 HE ARG 15 HE ARG 736 -6.030 -4.023 2.871 125 HH11 ARG 15 HH11 ARG 736 -5.034 -7.306 2.203 126 HH12 ARG 15 HH12 ARG 736 -4.249 -7.521 3.733 127 HH21 ARG 15 HH21 ARG 736 -4.973 -4.292 4.894 128 HH22 ARG 15 HH22 ARG 736 -4.215 -5.812 5.262 129 H ALA 16 H ALA 737 -8.253 0.007 1.113 130 HA ALA 16 HA ALA 737 -11.104 -0.017 1.866 131 HB1 ALA 16 HB1 ALA 737 -10.543 1.442 3.740 132 HB2 ALA 16 HB2 ALA 737 -8.841 1.400 3.277 133 HB3 ALA 16 HB3 ALA 737 -9.641 -0.070 3.834 134 H LYS 17 H LYS 738 -8.362 1.943 0.822 135 HA LYS 17 HA LYS 738 -10.245 3.914 -0.279 136 HB2 LYS 17 HB2 LYS 738 -8.609 4.772 1.389 137 HB3 LYS 17 HB3 LYS 738 -7.302 4.253 0.334 138 HG2 LYS 17 HG2 LYS 738 -8.098 5.795 -1.396 139 HG3 LYS 17 HG3 LYS 738 -9.385 6.330 -0.312 140 HD2 LYS 17 HD2 LYS 738 -7.683 7.062 1.308 141 HD3 LYS 17 HD3 LYS 738 -6.419 6.577 0.178 142 HE2 LYS 17 HE2 LYS 738 -7.279 8.191 -1.456 143 HE3 LYS 17 HE3 LYS 738 -8.523 8.681 -0.306 144 HZ1 LYS 17 HZ1 LYS 738 -6.768 9.379 1.216 145 HZ2 LYS 17 HZ2 LYS 738 -6.672 10.208 -0.252 146 HZ3 LYS 17 HZ3 LYS 738 -5.591 8.952 0.079 147 H TRP 18 H TRP 739 -10.670 2.864 -2.196 148 HA TRP 18 HA TRP 739 -8.629 1.785 -3.873 149 HB2 TRP 18 HB2 TRP 739 -11.527 2.452 -4.442 150 HB3 TRP 18 HB3 TRP 739 -10.468 1.584 -5.545 151 HD1 TRP 18 HD1 TRP 739 -9.867 -0.944 -4.945 152 HE1 TRP 18 HE1 TRP 739 -10.974 -2.652 -3.369 153 HE3 TRP 18 HE3 TRP 739 -12.772 2.251 -2.203 154 HZ2 TRP 18 HZ2 TRP 739 -12.833 -2.639 -1.249 155 HZ3 TRP 18 HZ3 TRP 739 -14.188 1.318 -0.419 156 HH2 TRP 18 HH2 TRP 739 -14.217 -1.077 0.045 Start of MODEL 16 1 H1 HIS 1 H1 HIS 722 10.972 5.356 5.662 2 H2 HIS 1 H2 HIS 722 12.393 5.233 4.757 3 H3 HIS 1 H3 HIS 722 11.625 3.837 5.311 4 HA HIS 1 HA HIS 722 9.703 4.338 3.931 5 HB2 HIS 1 HB2 HIS 722 11.483 6.599 3.006 6 HB3 HIS 1 HB3 HIS 722 10.077 6.047 2.107 7 HD1 HIS 1 HD1 HIS 722 11.088 8.171 4.957 8 HD2 HIS 1 HD2 HIS 722 7.577 6.589 3.386 9 HE1 HIS 1 HE1 HIS 722 9.218 9.466 6.030 10 HE2 HIS 1 HE2 HIS 722 7.126 8.633 4.896 11 H ASP 2 H ASP 723 10.459 2.214 3.475 12 HA ASP 2 HA ASP 723 12.517 2.022 1.394 13 HB2 ASP 2 HB2 ASP 723 12.835 0.555 3.305 14 HB3 ASP 2 HB3 ASP 723 11.220 -0.109 3.101 15 H LYS 3 H LYS 724 12.144 0.785 -0.524 16 HA LYS 3 HA LYS 724 9.845 1.444 -1.898 17 HB2 LYS 3 HB2 LYS 724 11.764 0.848 -3.152 18 HB3 LYS 3 HB3 LYS 724 11.904 -0.709 -2.351 19 HG2 LYS 3 HG2 LYS 724 11.107 -1.028 -4.599 20 HG3 LYS 3 HG3 LYS 724 9.829 -1.436 -3.461 21 HD2 LYS 3 HD2 LYS 724 9.003 0.944 -3.830 22 HD3 LYS 3 HD3 LYS 724 10.098 0.976 -5.219 23 HE2 LYS 3 HE2 LYS 724 7.930 0.303 -5.965 24 HE3 LYS 3 HE3 LYS 724 9.006 -1.082 -6.056 25 HZ1 LYS 3 HZ1 LYS 724 7.930 -2.000 -4.142 26 H LYS 4 H LYS 725 10.621 -1.738 -0.469 27 HA LYS 4 HA LYS 725 8.326 -3.061 -1.340 28 HB2 LYS 4 HB2 LYS 725 10.411 -4.090 -0.380 29 HB3 LYS 4 HB3 LYS 725 9.832 -3.622 1.212 30 HG2 LYS 4 HG2 LYS 725 7.763 -4.946 0.744 31 HG3 LYS 4 HG3 LYS 725 8.567 -5.536 -0.710 32 HD2 LYS 4 HD2 LYS 725 10.359 -6.476 0.645 33 HD3 LYS 4 HD3 LYS 725 9.591 -5.852 2.108 34 HE2 LYS 4 HE2 LYS 725 7.596 -7.230 1.578 35 HE3 LYS 4 HE3 LYS 725 8.477 -7.917 0.216 36 HZ1 LYS 4 HZ1 LYS 725 9.204 -8.142 3.083 37 HZ2 LYS 4 HZ2 LYS 725 10.148 -8.720 1.807 38 HZ3 LYS 4 HZ3 LYS 725 8.621 -9.380 2.090 39 H GLU 5 H GLU 726 8.890 -1.011 1.430 40 HA GLU 5 HA GLU 726 6.613 -1.791 2.919 41 HB2 GLU 5 HB2 GLU 726 8.102 0.840 2.970 42 HB3 GLU 5 HB3 GLU 726 6.976 0.272 4.195 43 HG2 GLU 5 HG2 GLU 726 8.467 -1.591 4.702 44 HG3 GLU 5 HG3 GLU 726 9.595 -1.018 3.477 45 H PHE 6 H PHE 727 7.213 0.997 0.780 46 HA PHE 6 HA PHE 727 4.561 1.968 0.975 47 HB2 PHE 6 HB2 PHE 727 6.068 3.596 0.375 48 HB3 PHE 6 HB3 PHE 727 6.875 2.587 -0.830 49 HD1 PHE 6 HD1 PHE 727 3.827 4.548 -0.098 50 HD2 PHE 6 HD2 PHE 727 6.185 2.655 -3.089 51 HE1 PHE 6 HE1 PHE 727 2.482 5.639 -1.839 52 HE2 PHE 6 HE2 PHE 727 4.844 3.746 -4.839 53 HZ PHE 6 HZ PHE 727 2.989 5.238 -4.215 54 H ASP 7 H ASP 728 6.158 -0.169 -1.357 55 HA ASP 7 HA ASP 728 4.005 -0.243 -3.183 56 HB2 ASP 7 HB2 ASP 728 6.242 -2.197 -2.669 57 HB3 ASP 7 HB3 ASP 728 5.042 -2.432 -3.938 58 H LYS 8 H LYS 729 4.706 -2.129 -0.295 59 HA LYS 8 HA LYS 729 2.442 -3.847 -0.560 60 HB2 LYS 8 HB2 LYS 729 4.311 -4.471 0.866 61 HB3 LYS 8 HB3 LYS 729 4.074 -3.040 1.856 62 HG2 LYS 8 HG2 LYS 729 1.888 -3.910 2.560 63 HG3 LYS 8 HG3 LYS 729 2.179 -5.366 1.606 64 HD2 LYS 8 HD2 LYS 729 4.120 -5.896 2.956 65 HD3 LYS 8 HD3 LYS 729 3.923 -4.401 3.870 66 HE2 LYS 8 HE2 LYS 729 1.718 -5.203 4.638 67 HE3 LYS 8 HE3 LYS 729 1.997 -6.720 3.786 68 HZ1 LYS 8 HZ1 LYS 729 2.539 -6.921 6.124 69 HZ2 LYS 8 HZ2 LYS 729 3.650 -5.651 6.009 70 HZ3 LYS 8 HZ3 LYS 729 3.935 -7.099 5.185 71 H PHE 9 H PHE 730 3.100 -0.792 0.996 72 HA PHE 9 HA PHE 730 0.731 -0.550 2.495 73 HB2 PHE 9 HB2 PHE 730 2.377 0.794 3.295 74 HB3 PHE 9 HB3 PHE 730 3.039 1.121 1.715 75 HD1 PHE 9 HD1 PHE 730 -0.129 1.872 3.560 76 HD2 PHE 9 HD2 PHE 730 3.056 3.280 1.102 77 HE1 PHE 9 HE1 PHE 730 -1.096 4.133 3.619 78 HE2 PHE 9 HE2 PHE 730 2.082 5.545 1.151 79 HZ PHE 9 HZ PHE 730 0.011 5.970 2.411 80 H GLU 10 H GLU 731 1.652 0.668 -0.695 81 HA GLU 10 HA GLU 731 -0.646 2.222 -1.139 82 HB2 GLU 10 HB2 GLU 731 -0.072 2.209 -3.481 83 HB3 GLU 10 HB3 GLU 731 1.404 2.355 -2.539 84 HG2 GLU 10 HG2 GLU 731 2.043 0.151 -2.997 85 HG3 GLU 10 HG3 GLU 731 0.425 -0.291 -3.552 86 H GLU 11 H GLU 732 0.020 -1.193 -1.746 87 HA GLU 11 HA GLU 732 -2.438 -1.687 -3.050 88 HB2 GLU 11 HB2 GLU 732 -0.588 -3.585 -1.615 89 HB3 GLU 11 HB3 GLU 732 -1.977 -4.089 -2.565 90 HG2 GLU 11 HG2 GLU 732 -0.916 -2.924 -4.524 91 HG3 GLU 11 HG3 GLU 732 0.529 -2.747 -3.528 92 H GLU 12 H GLU 733 -1.342 -1.851 0.258 93 HA GLU 12 HA GLU 733 -3.639 -3.133 1.296 94 HB2 GLU 12 HB2 GLU 733 -1.348 -1.649 2.511 95 HB3 GLU 12 HB3 GLU 733 -2.737 -2.067 3.506 96 HG2 GLU 12 HG2 GLU 733 -0.975 -3.971 1.981 97 HG3 GLU 12 HG3 GLU 733 -1.048 -3.758 3.732 98 H ARG 13 H ARG 734 -2.764 0.286 0.954 99 HA ARG 13 HA ARG 734 -5.068 1.228 2.332 100 HB2 ARG 13 HB2 ARG 734 -4.563 3.410 1.398 101 HB3 ARG 13 HB3 ARG 734 -3.081 2.651 1.957 102 HG2 ARG 13 HG2 ARG 734 -2.531 2.038 -0.340 103 HG3 ARG 13 HG3 ARG 734 -4.019 2.804 -0.897 104 HD2 ARG 13 HD2 ARG 734 -3.242 4.955 -0.097 105 HD3 ARG 13 HD3 ARG 734 -1.785 4.211 0.560 106 HE ARG 13 HE ARG 734 -2.046 3.684 -2.223 107 HH11 ARG 13 HH11 ARG 734 -1.176 6.211 0.037 108 HH12 ARG 13 HH12 ARG 734 -0.082 6.991 -1.062 109 HH21 ARG 13 HH21 ARG 734 -0.605 4.698 -3.668 110 HH22 ARG 13 HH22 ARG 734 0.241 6.130 -3.171 111 H ALA 14 H ALA 735 -4.418 0.232 -0.943 112 HA ALA 14 HA ALA 735 -6.889 1.223 -2.008 113 HB1 ALA 14 HB1 ALA 735 -4.923 0.936 -3.432 114 HB2 ALA 14 HB2 ALA 735 -6.281 -0.022 -4.019 115 HB3 ALA 14 HB3 ALA 735 -4.965 -0.802 -3.143 116 H ARG 15 H ARG 736 -5.950 -1.501 -0.224 117 HA ARG 15 HA ARG 736 -8.280 -3.062 -1.027 118 HB2 ARG 15 HB2 ARG 736 -6.027 -3.668 0.898 119 HB3 ARG 15 HB3 ARG 736 -7.356 -4.765 0.552 120 HG2 ARG 15 HG2 ARG 736 -6.670 -4.984 -1.729 121 HG3 ARG 15 HG3 ARG 736 -5.456 -3.721 -1.530 122 HD2 ARG 15 HD2 ARG 736 -4.289 -5.142 0.111 123 HD3 ARG 15 HD3 ARG 736 -5.478 -6.414 -0.170 124 HE ARG 15 HE ARG 736 -4.614 -6.079 -2.628 125 HH11 ARG 15 HH11 ARG 736 -2.732 -6.100 0.340 126 HH12 ARG 15 HH12 ARG 736 -1.313 -6.747 -0.433 127 HH21 ARG 15 HH21 ARG 736 -2.731 -6.926 -3.626 128 HH22 ARG 15 HH22 ARG 736 -1.317 -7.219 -2.666 129 H ALA 16 H ALA 737 -7.156 -0.998 1.512 130 HA ALA 16 HA ALA 737 -9.283 -1.754 3.331 131 HB1 ALA 16 HB1 ALA 737 -7.076 -1.152 4.211 132 HB2 ALA 16 HB2 ALA 737 -8.338 -0.086 4.826 133 HB3 ALA 16 HB3 ALA 737 -7.259 0.471 3.547 134 H LYS 17 H LYS 738 -8.465 0.913 1.174 135 HA LYS 17 HA LYS 738 -11.068 2.134 1.800 136 HB2 LYS 17 HB2 LYS 738 -9.068 3.502 2.366 137 HB3 LYS 17 HB3 LYS 738 -8.597 3.467 0.673 138 HG2 LYS 17 HG2 LYS 738 -9.662 5.566 1.206 139 HG3 LYS 17 HG3 LYS 738 -10.663 4.644 0.084 140 HD2 LYS 17 HD2 LYS 738 -12.077 3.914 1.939 141 HD3 LYS 17 HD3 LYS 738 -11.066 4.817 3.070 142 HE2 LYS 17 HE2 LYS 738 -13.063 6.083 2.547 143 HE3 LYS 17 HE3 LYS 738 -11.645 6.898 1.895 144 HZ1 LYS 17 HZ1 LYS 738 -13.480 6.875 0.321 145 HZ2 LYS 17 HZ2 LYS 738 -13.504 5.185 0.340 146 HZ3 LYS 17 HZ3 LYS 738 -12.161 6.003 -0.279 147 H TRP 18 H TRP 739 -12.068 0.691 0.285 148 HA TRP 18 HA TRP 739 -12.104 1.829 -2.373 149 HB2 TRP 18 HB2 TRP 739 -10.386 0.003 -2.482 150 HB3 TRP 18 HB3 TRP 739 -11.639 -1.143 -2.023 151 HD1 TRP 18 HD1 TRP 739 -13.227 -2.015 -3.914 152 HE1 TRP 18 HE1 TRP 739 -13.351 -1.642 -6.460 153 HE3 TRP 18 HE3 TRP 739 -9.945 1.880 -4.320 154 HZ2 TRP 18 HZ2 TRP 739 -12.197 0.072 -8.378 155 HZ3 TRP 18 HZ3 TRP 739 -9.506 2.824 -6.549 156 HH2 TRP 18 HH2 TRP 739 -10.609 1.936 -8.536 Start of MODEL 17 1 H1 HIS 1 H1 HIS 722 13.199 4.316 -1.811 2 H2 HIS 1 H2 HIS 722 14.378 5.412 -1.296 3 H3 HIS 1 H3 HIS 722 12.767 5.615 -0.826 4 HA HIS 1 HA HIS 722 14.466 3.318 -0.090 5 HB2 HIS 1 HB2 HIS 722 14.442 4.291 2.203 6 HB3 HIS 1 HB3 HIS 722 15.326 5.263 1.040 7 HD1 HIS 1 HD1 HIS 722 14.641 7.668 0.808 8 HD2 HIS 1 HD2 HIS 722 11.872 5.421 2.952 9 HE1 HIS 1 HE1 HIS 722 13.019 9.329 1.763 10 HE2 HIS 1 HE2 HIS 722 11.305 7.948 2.989 11 H ASP 2 H ASP 723 13.509 1.750 1.095 12 HA ASP 2 HA ASP 723 11.878 0.392 1.880 13 HB2 ASP 2 HB2 ASP 723 10.605 3.031 2.590 14 HB3 ASP 2 HB3 ASP 723 9.986 1.472 3.120 15 H LYS 3 H LYS 724 11.856 0.996 -0.851 16 HA LYS 3 HA LYS 724 9.453 1.622 -2.034 17 HB2 LYS 3 HB2 LYS 724 11.255 1.241 -3.487 18 HB3 LYS 3 HB3 LYS 724 11.608 -0.332 -2.783 19 HG2 LYS 3 HG2 LYS 724 10.644 -0.801 -4.867 20 HG3 LYS 3 HG3 LYS 724 9.360 -1.079 -3.703 21 HD2 LYS 3 HD2 LYS 724 8.679 1.347 -4.181 22 HD3 LYS 3 HD3 LYS 724 9.688 1.187 -5.623 23 HE2 LYS 3 HE2 LYS 724 7.349 0.646 -6.089 24 HE3 LYS 3 HE3 LYS 724 8.397 -0.750 -6.330 25 HZ1 LYS 3 HZ1 LYS 724 7.548 -1.674 -4.298 26 H LYS 4 H LYS 725 10.518 -1.647 -1.089 27 HA LYS 4 HA LYS 725 8.211 -2.960 -1.932 28 HB2 LYS 4 HB2 LYS 725 10.474 -3.950 -1.342 29 HB3 LYS 4 HB3 LYS 725 9.970 -3.862 0.342 30 HG2 LYS 4 HG2 LYS 725 8.027 -5.274 -0.209 31 HG3 LYS 4 HG3 LYS 725 8.640 -5.415 -1.853 32 HD2 LYS 4 HD2 LYS 725 10.139 -6.269 0.617 33 HD3 LYS 4 HD3 LYS 725 9.213 -7.353 -0.419 34 HE2 LYS 4 HE2 LYS 725 10.660 -6.711 -2.318 35 HE3 LYS 4 HE3 LYS 725 11.616 -5.717 -1.220 36 HZ1 LYS 4 HZ1 LYS 725 12.198 -7.685 0.026 37 HZ2 LYS 4 HZ2 LYS 725 12.617 -7.895 -1.598 38 HZ3 LYS 4 HZ3 LYS 725 11.239 -8.650 -0.976 39 H GLU 5 H GLU 726 8.960 -1.310 1.031 40 HA GLU 5 HA GLU 726 6.767 -2.369 2.526 41 HB2 GLU 5 HB2 GLU 726 8.500 0.056 3.001 42 HB3 GLU 5 HB3 GLU 726 7.339 -0.592 4.153 43 HG2 GLU 5 HG2 GLU 726 9.756 -2.030 3.084 44 HG3 GLU 5 HG3 GLU 726 9.594 -1.308 4.685 45 H PHE 6 H PHE 727 7.406 0.739 0.924 46 HA PHE 6 HA PHE 727 4.867 1.840 1.480 47 HB2 PHE 6 HB2 PHE 727 6.262 3.523 0.926 48 HB3 PHE 6 HB3 PHE 727 7.177 2.552 -0.222 49 HD1 PHE 6 HD1 PHE 727 4.094 4.535 0.248 50 HD2 PHE 6 HD2 PHE 727 6.715 2.666 -2.533 51 HE1 PHE 6 HE1 PHE 727 2.954 5.687 -1.599 52 HE2 PHE 6 HE2 PHE 727 5.577 3.816 -4.384 53 HZ PHE 6 HZ PHE 727 3.694 5.329 -3.916 54 H ASP 7 H ASP 728 6.102 -0.049 -1.229 55 HA ASP 7 HA ASP 728 3.830 0.186 -2.872 56 HB2 ASP 7 HB2 ASP 728 6.000 -1.890 -2.679 57 HB3 ASP 7 HB3 ASP 728 4.660 -2.072 -3.804 58 H LYS 8 H LYS 729 4.645 -2.123 -0.317 59 HA LYS 8 HA LYS 729 2.248 -3.637 -0.580 60 HB2 LYS 8 HB2 LYS 729 4.275 -4.495 0.543 61 HB3 LYS 8 HB3 LYS 729 4.062 -3.306 1.819 62 HG2 LYS 8 HG2 LYS 729 1.978 -4.347 2.481 63 HG3 LYS 8 HG3 LYS 729 2.115 -5.505 1.154 64 HD2 LYS 8 HD2 LYS 729 4.205 -6.350 2.127 65 HD3 LYS 8 HD3 LYS 729 4.031 -5.215 3.467 66 HE2 LYS 8 HE2 LYS 729 1.938 -6.291 4.110 67 HE3 LYS 8 HE3 LYS 729 2.085 -7.409 2.757 68 HZ1 LYS 8 HZ1 LYS 729 2.833 -8.423 4.805 69 HZ2 LYS 8 HZ2 LYS 729 3.961 -7.190 5.042 70 HZ3 LYS 8 HZ3 LYS 729 4.132 -8.251 3.736 71 H PHE 9 H PHE 730 3.208 -0.820 1.227 72 HA PHE 9 HA PHE 730 0.983 -0.631 2.955 73 HB2 PHE 9 HB2 PHE 730 2.659 0.657 3.760 74 HB3 PHE 9 HB3 PHE 730 3.306 1.005 2.176 75 HD1 PHE 9 HD1 PHE 730 0.289 1.861 4.216 76 HD2 PHE 9 HD2 PHE 730 3.321 3.175 1.524 77 HE1 PHE 9 HE1 PHE 730 -0.580 4.157 4.362 78 HE2 PHE 9 HE2 PHE 730 2.447 5.473 1.664 79 HZ PHE 9 HZ PHE 730 0.496 5.966 3.084 80 H GLU 10 H GLU 731 1.710 0.915 -0.159 81 HA GLU 10 HA GLU 731 -0.712 2.367 -0.281 82 HB2 GLU 10 HB2 GLU 731 -0.240 2.778 -2.583 83 HB3 GLU 10 HB3 GLU 731 1.296 2.799 -1.729 84 HG2 GLU 10 HG2 GLU 731 1.915 0.701 -2.582 85 HG3 GLU 10 HG3 GLU 731 0.277 0.363 -3.150 86 H GLU 11 H GLU 732 0.170 -0.899 -1.264 87 HA GLU 11 HA GLU 732 -2.274 -1.464 -2.557 88 HB2 GLU 11 HB2 GLU 732 -0.207 -3.284 -1.329 89 HB3 GLU 11 HB3 GLU 732 -1.627 -3.882 -2.174 90 HG2 GLU 11 HG2 GLU 732 -0.883 -2.616 -4.183 91 HG3 GLU 11 HG3 GLU 732 0.601 -2.218 -3.320 92 H GLU 12 H GLU 733 -1.270 -1.444 0.748 93 HA GLU 12 HA GLU 733 -3.359 -2.996 1.860 94 HB2 GLU 12 HB2 GLU 733 -1.608 -0.818 2.995 95 HB3 GLU 12 HB3 GLU 733 -2.829 -1.628 3.961 96 HG2 GLU 12 HG2 GLU 733 -0.580 -3.038 2.553 97 HG3 GLU 12 HG3 GLU 733 -0.532 -2.518 4.237 98 H ARG 13 H ARG 734 -2.976 0.518 1.487 99 HA ARG 13 HA ARG 734 -5.569 1.108 2.482 100 HB2 ARG 13 HB2 ARG 734 -5.154 3.391 1.684 101 HB3 ARG 13 HB3 ARG 734 -3.783 2.762 2.585 102 HG2 ARG 13 HG2 ARG 734 -2.670 2.245 0.437 103 HG3 ARG 13 HG3 ARG 734 -4.017 3.009 -0.405 104 HD2 ARG 13 HD2 ARG 734 -3.541 5.112 0.765 105 HD3 ARG 13 HD3 ARG 734 -2.181 4.342 1.581 106 HE ARG 13 HE ARG 734 -1.973 4.125 -1.253 107 HH11 ARG 13 HH11 ARG 734 -1.518 6.348 1.418 108 HH12 ARG 13 HH12 ARG 734 -0.302 7.278 0.600 109 HH21 ARG 13 HH21 ARG 734 -0.364 5.337 -2.329 110 HH22 ARG 13 HH22 ARG 734 0.366 6.690 -1.528 111 H ALA 14 H ALA 735 -4.283 0.481 -0.716 112 HA ALA 14 HA ALA 735 -6.572 1.348 -2.166 113 HB1 ALA 14 HB1 ALA 735 -4.367 1.130 -3.208 114 HB2 ALA 14 HB2 ALA 735 -5.587 0.183 -4.062 115 HB3 ALA 14 HB3 ALA 735 -4.439 -0.619 -2.989 116 H ARG 15 H ARG 736 -5.613 -1.728 -0.744 117 HA ARG 15 HA ARG 736 -7.756 -3.234 -1.867 118 HB2 ARG 15 HB2 ARG 736 -5.944 -3.691 0.497 119 HB3 ARG 15 HB3 ARG 736 -7.212 -4.824 0.056 120 HG2 ARG 15 HG2 ARG 736 -6.188 -5.269 -2.048 121 HG3 ARG 15 HG3 ARG 736 -5.022 -3.965 -1.816 122 HD2 ARG 15 HD2 ARG 736 -4.004 -6.136 -1.384 123 HD3 ARG 15 HD3 ARG 736 -4.057 -5.159 0.082 124 HE ARG 15 HE ARG 736 -6.309 -6.914 -0.182 125 HH11 ARG 15 HH11 ARG 736 -2.982 -6.678 0.868 126 HH12 ARG 15 HH12 ARG 736 -3.100 -8.008 1.974 127 HH21 ARG 15 HH21 ARG 736 -6.466 -8.682 1.263 128 HH22 ARG 15 HH22 ARG 736 -5.078 -9.156 2.190 129 H ALA 16 H ALA 737 -7.626 -0.881 0.543 130 HA ALA 16 HA ALA 737 -10.024 -1.848 1.899 131 HB1 ALA 16 HB1 ALA 737 -9.634 -0.037 3.475 132 HB2 ALA 16 HB2 ALA 737 -8.318 0.571 2.474 133 HB3 ALA 16 HB3 ALA 737 -8.171 -0.997 3.265 134 H LYS 17 H LYS 738 -9.225 0.014 -0.756 135 HA LYS 17 HA LYS 738 -11.574 1.747 -0.466 136 HB2 LYS 17 HB2 LYS 738 -9.213 1.930 -2.336 137 HB3 LYS 17 HB3 LYS 738 -10.599 3.012 -2.382 138 HG2 LYS 17 HG2 LYS 738 -10.091 3.721 -0.081 139 HG3 LYS 17 HG3 LYS 738 -8.670 2.675 -0.096 140 HD2 LYS 17 HD2 LYS 738 -7.748 3.948 -1.966 141 HD3 LYS 17 HD3 LYS 738 -9.175 4.985 -1.968 142 HE2 LYS 17 HE2 LYS 738 -8.639 5.700 0.320 143 HE3 LYS 17 HE3 LYS 738 -7.195 4.691 0.288 144 HZ1 LYS 17 HZ1 LYS 738 -6.372 6.022 -1.565 145 HZ2 LYS 17 HZ2 LYS 738 -6.651 6.980 -0.200 146 HZ3 LYS 17 HZ3 LYS 738 -7.744 7.003 -1.489 147 H TRP 18 H TRP 739 -13.159 1.820 -2.031 148 HA TRP 18 HA TRP 739 -13.050 -0.181 -4.155 149 HB2 TRP 18 HB2 TRP 739 -15.337 -0.945 -3.628 150 HB3 TRP 18 HB3 TRP 739 -14.216 -1.286 -2.316 151 HD1 TRP 18 HD1 TRP 739 -14.436 0.337 -0.107 152 HE1 TRP 18 HE1 TRP 739 -16.504 1.514 0.878 153 HE3 TRP 18 HE3 TRP 739 -17.502 0.125 -4.187 154 HZ2 TRP 18 HZ2 TRP 739 -19.095 2.245 0.034 155 HZ3 TRP 18 HZ3 TRP 739 -19.761 1.080 -4.017 156 HH2 TRP 18 HH2 TRP 739 -20.541 2.117 -1.948 Start of MODEL 18 1 H1 HIS 1 H1 HIS 722 11.130 5.670 1.124 2 H2 HIS 1 H2 HIS 722 11.787 6.628 2.348 3 H3 HIS 1 H3 HIS 722 11.023 5.172 2.735 4 HA HIS 1 HA HIS 722 13.521 5.470 1.175 5 HB2 HIS 1 HB2 HIS 722 13.851 5.912 3.566 6 HB3 HIS 1 HB3 HIS 722 13.048 4.403 3.969 7 HD1 HIS 1 HD1 HIS 722 14.379 2.188 3.575 8 HD2 HIS 1 HD2 HIS 722 16.517 5.673 2.768 9 HE1 HIS 1 HE1 HIS 722 16.787 1.487 3.371 10 HE2 HIS 1 HE2 HIS 722 18.038 3.585 2.767 11 H ASP 2 H ASP 723 11.258 3.214 2.740 12 HA ASP 2 HA ASP 723 12.526 0.978 1.386 13 HB2 ASP 2 HB2 ASP 723 10.220 1.033 3.343 14 HB3 ASP 2 HB3 ASP 723 11.002 -0.418 2.729 15 H LYS 3 H LYS 724 11.988 0.940 -0.699 16 HA LYS 3 HA LYS 724 9.574 1.579 -1.904 17 HB2 LYS 3 HB2 LYS 724 11.473 1.238 -3.290 18 HB3 LYS 3 HB3 LYS 724 11.748 -0.373 -2.648 19 HG2 LYS 3 HG2 LYS 724 10.863 -0.557 -4.870 20 HG3 LYS 3 HG3 LYS 724 9.649 -1.114 -3.724 21 HD2 LYS 3 HD2 LYS 724 8.717 1.260 -3.870 22 HD3 LYS 3 HD3 LYS 724 9.738 1.427 -5.303 23 HE2 LYS 3 HE2 LYS 724 7.571 0.722 -6.002 24 HE3 LYS 3 HE3 LYS 724 8.678 -0.623 -6.219 25 HZ1 LYS 3 HZ1 LYS 724 7.719 -1.671 -4.303 26 H LYS 4 H LYS 725 10.660 -1.506 -0.572 27 HA LYS 4 HA LYS 725 8.527 -3.098 -1.382 28 HB2 LYS 4 HB2 LYS 725 10.751 -3.815 -0.418 29 HB3 LYS 4 HB3 LYS 725 10.105 -3.422 1.167 30 HG2 LYS 4 HG2 LYS 725 8.376 -5.092 0.911 31 HG3 LYS 4 HG3 LYS 725 8.934 -5.436 -0.727 32 HD2 LYS 4 HD2 LYS 725 11.107 -6.145 0.175 33 HD3 LYS 4 HD3 LYS 725 10.519 -5.837 1.809 34 HE2 LYS 4 HE2 LYS 725 9.277 -7.793 -0.118 35 HE3 LYS 4 HE3 LYS 725 10.434 -8.229 1.138 36 HZ1 LYS 4 HZ1 LYS 725 8.170 -8.617 1.858 37 HZ2 LYS 4 HZ2 LYS 725 7.768 -6.998 1.590 38 HZ3 LYS 4 HZ3 LYS 725 8.879 -7.404 2.796 39 H GLU 5 H GLU 726 8.891 -1.004 1.427 40 HA GLU 5 HA GLU 726 6.579 -2.011 2.764 41 HB2 GLU 5 HB2 GLU 726 8.204 0.493 3.179 42 HB3 GLU 5 HB3 GLU 726 6.842 0.040 4.195 43 HG2 GLU 5 HG2 GLU 726 9.392 -1.507 3.811 44 HG3 GLU 5 HG3 GLU 726 8.899 -0.614 5.250 45 H PHE 6 H PHE 727 7.223 0.927 0.848 46 HA PHE 6 HA PHE 727 4.606 1.947 1.132 47 HB2 PHE 6 HB2 PHE 727 6.095 3.571 0.503 48 HB3 PHE 6 HB3 PHE 727 6.883 2.562 -0.708 49 HD1 PHE 6 HD1 PHE 727 6.079 2.514 -2.961 50 HD2 PHE 6 HD2 PHE 727 3.957 4.666 0.033 51 HE1 PHE 6 HE1 PHE 727 4.733 3.606 -4.704 52 HE2 PHE 6 HE2 PHE 727 2.606 5.760 -1.704 53 HZ PHE 6 HZ PHE 727 2.992 5.230 -4.075 54 H ASP 7 H ASP 728 6.068 -0.096 -1.375 55 HA ASP 7 HA ASP 728 3.813 -0.056 -3.077 56 HB2 ASP 7 HB2 ASP 728 6.084 -2.023 -2.809 57 HB3 ASP 7 HB3 ASP 728 4.813 -2.197 -4.019 58 H LYS 8 H LYS 729 4.623 -1.991 -0.279 59 HA LYS 8 HA LYS 729 2.350 -3.720 -0.487 60 HB2 LYS 8 HB2 LYS 729 4.337 -4.297 0.862 61 HB3 LYS 8 HB3 LYS 729 3.992 -2.948 1.935 62 HG2 LYS 8 HG2 LYS 729 1.835 -4.018 2.509 63 HG3 LYS 8 HG3 LYS 729 2.301 -5.406 1.522 64 HD2 LYS 8 HD2 LYS 729 4.305 -5.690 2.937 65 HD3 LYS 8 HD3 LYS 729 3.745 -4.362 3.954 66 HE2 LYS 8 HE2 LYS 729 1.710 -5.623 4.472 67 HE3 LYS 8 HE3 LYS 729 2.282 -6.953 3.464 68 HZ1 LYS 8 HZ1 LYS 729 3.656 -5.929 5.885 69 HZ2 LYS 8 HZ2 LYS 729 4.162 -7.233 4.937 70 HZ3 LYS 8 HZ3 LYS 729 2.722 -7.336 5.816 71 H PHE 9 H PHE 730 3.092 -0.730 1.192 72 HA PHE 9 HA PHE 730 0.764 -0.524 2.740 73 HB2 PHE 9 HB2 PHE 730 2.295 0.896 3.576 74 HB3 PHE 9 HB3 PHE 730 3.076 1.130 2.032 75 HD1 PHE 9 HD1 PHE 730 -0.120 2.091 3.733 76 HD2 PHE 9 HD2 PHE 730 3.109 3.248 1.191 77 HE1 PHE 9 HE1 PHE 730 -1.040 4.370 3.609 78 HE2 PHE 9 HE2 PHE 730 2.179 5.526 1.060 79 HZ PHE 9 HZ PHE 730 0.108 6.087 2.268 80 H GLU 10 H GLU 731 1.577 0.859 -0.421 81 HA GLU 10 HA GLU 731 -0.848 2.272 -0.718 82 HB2 GLU 10 HB2 GLU 731 -0.273 2.594 -2.992 83 HB3 GLU 10 HB3 GLU 731 1.247 2.580 -2.112 84 HG2 GLU 10 HG2 GLU 731 1.800 0.441 -2.892 85 HG3 GLU 10 HG3 GLU 731 0.154 0.135 -3.452 86 H GLU 11 H GLU 732 0.092 -1.033 -1.486 87 HA GLU 11 HA GLU 732 -2.346 -1.701 -2.780 88 HB2 GLU 11 HB2 GLU 732 -0.033 -3.260 -1.713 89 HB3 GLU 11 HB3 GLU 732 -1.512 -4.104 -2.151 90 HG2 GLU 11 HG2 GLU 732 -0.009 -2.282 -4.010 91 HG3 GLU 11 HG3 GLU 732 0.216 -4.030 -3.939 92 H GLU 12 H GLU 733 -1.291 -1.604 0.506 93 HA GLU 12 HA GLU 733 -3.379 -3.170 1.624 94 HB2 GLU 12 HB2 GLU 733 -1.561 -1.054 2.765 95 HB3 GLU 12 HB3 GLU 733 -2.804 -1.831 3.734 96 HG2 GLU 12 HG2 GLU 733 -0.578 -3.273 2.314 97 HG3 GLU 12 HG3 GLU 733 -0.573 -2.829 4.022 98 H ARG 13 H ARG 734 -2.931 0.344 1.305 99 HA ARG 13 HA ARG 734 -5.479 0.965 2.374 100 HB2 ARG 13 HB2 ARG 734 -5.064 3.241 1.667 101 HB3 ARG 13 HB3 ARG 734 -3.602 2.568 2.373 102 HG2 ARG 13 HG2 ARG 734 -2.668 2.218 0.163 103 HG3 ARG 13 HG3 ARG 734 -4.152 2.823 -0.577 104 HD2 ARG 13 HD2 ARG 734 -3.786 4.990 0.547 105 HD3 ARG 13 HD3 ARG 734 -2.267 4.373 1.196 106 HE ARG 13 HE ARG 734 -2.169 4.045 -1.563 107 HH11 ARG 13 HH11 ARG 734 -2.400 6.679 0.730 108 HH12 ARG 13 HH12 ARG 734 -1.557 7.809 -0.281 109 HH21 ARG 13 HH21 ARG 734 -1.056 5.534 -2.904 110 HH22 ARG 13 HH22 ARG 734 -0.798 7.155 -2.348 111 H ALA 14 H ALA 735 -4.331 0.313 -0.869 112 HA ALA 14 HA ALA 735 -6.678 1.292 -2.173 113 HB1 ALA 14 HB1 ALA 735 -4.525 1.195 -3.327 114 HB2 ALA 14 HB2 ALA 735 -5.763 0.279 -4.187 115 HB3 ALA 14 HB3 ALA 735 -4.552 -0.566 -3.225 116 H ARG 15 H ARG 736 -6.213 -1.365 -0.274 117 HA ARG 15 HA ARG 736 -8.496 -2.718 -1.553 118 HB2 ARG 15 HB2 ARG 736 -6.339 -3.970 0.156 119 HB3 ARG 15 HB3 ARG 736 -7.724 -4.813 -0.524 120 HG2 ARG 15 HG2 ARG 736 -6.920 -4.339 -2.775 121 HG3 ARG 15 HG3 ARG 736 -5.537 -3.477 -2.101 122 HD2 ARG 15 HD2 ARG 736 -4.995 -5.644 -0.877 123 HD3 ARG 15 HD3 ARG 736 -6.161 -6.408 -1.958 124 HE ARG 15 HE ARG 736 -4.251 -4.869 -3.400 125 HH11 ARG 15 HH11 ARG 736 -4.753 -7.951 -1.822 126 HH12 ARG 15 HH12 ARG 736 -3.489 -8.748 -2.699 127 HH21 ARG 15 HH21 ARG 736 -2.567 -5.901 -4.540 128 HH22 ARG 15 HH22 ARG 736 -2.242 -7.585 -4.237 129 H ALA 16 H ALA 737 -7.550 -0.833 0.956 130 HA ALA 16 HA ALA 737 -9.522 -1.932 2.827 131 HB1 ALA 16 HB1 ALA 737 -7.286 -1.454 3.733 132 HB2 ALA 16 HB2 ALA 737 -8.530 -0.462 4.491 133 HB3 ALA 16 HB3 ALA 737 -7.470 0.237 3.268 134 H LYS 17 H LYS 738 -8.748 0.830 0.834 135 HA LYS 17 HA LYS 738 -11.480 1.817 1.231 136 HB2 LYS 17 HB2 LYS 738 -10.760 4.106 1.369 137 HB3 LYS 17 HB3 LYS 738 -9.885 3.201 2.592 138 HG2 LYS 17 HG2 LYS 738 -7.917 3.138 1.159 139 HG3 LYS 17 HG3 LYS 738 -8.795 4.015 -0.095 140 HD2 LYS 17 HD2 LYS 738 -8.238 5.061 2.680 141 HD3 LYS 17 HD3 LYS 738 -7.300 5.466 1.244 142 HE2 LYS 17 HE2 LYS 738 -10.244 6.019 1.612 143 HE3 LYS 17 HE3 LYS 738 -8.958 7.200 1.837 144 HZ1 LYS 17 HZ1 LYS 738 -9.712 5.845 -0.697 145 HZ2 LYS 17 HZ2 LYS 738 -8.340 6.818 -0.517 146 HZ3 LYS 17 HZ3 LYS 738 -9.880 7.485 -0.322 147 H TRP 18 H TRP 739 -11.649 3.778 -0.517 148 HA TRP 18 HA TRP 739 -10.604 2.684 -3.037 149 HB2 TRP 18 HB2 TRP 739 -13.230 4.079 -2.483 150 HB3 TRP 18 HB3 TRP 739 -12.626 3.742 -4.104 151 HD1 TRP 18 HD1 TRP 739 -12.750 1.242 -4.972 152 HE1 TRP 18 HE1 TRP 739 -13.977 -0.854 -4.116 153 HE3 TRP 18 HE3 TRP 739 -13.985 2.878 -0.286 154 HZ2 TRP 18 HZ2 TRP 739 -15.283 -1.699 -1.766 155 HZ3 TRP 18 HZ3 TRP 739 -15.216 1.358 1.204 156 HH2 TRP 18 HH2 TRP 739 -15.852 -0.882 0.477 Start of MODEL 19 1 H1 HIS 1 H1 HIS 722 12.213 7.764 3.346 2 H2 HIS 1 H2 HIS 722 13.237 6.879 2.336 3 H3 HIS 1 H3 HIS 722 12.839 6.282 3.865 4 HA HIS 1 HA HIS 722 10.526 6.082 3.212 5 HB2 HIS 1 HB2 HIS 722 11.627 7.078 0.588 6 HB3 HIS 1 HB3 HIS 722 10.122 6.174 0.682 7 HD1 HIS 1 HD1 HIS 722 8.148 7.342 2.025 8 HD2 HIS 1 HD2 HIS 722 11.431 9.755 1.199 9 HE1 HIS 1 HE1 HIS 722 7.372 9.701 2.418 10 HE2 HIS 1 HE2 HIS 722 9.350 11.148 1.840 11 H ASP 2 H ASP 723 9.759 4.125 2.135 12 HA ASP 2 HA ASP 723 11.928 2.321 1.313 13 HB2 ASP 2 HB2 ASP 723 9.778 1.704 3.350 14 HB3 ASP 2 HB3 ASP 723 10.851 0.502 2.643 15 H LYS 3 H LYS 724 11.371 2.186 -0.774 16 HA LYS 3 HA LYS 724 8.871 2.144 -1.942 17 HB2 LYS 3 HB2 LYS 724 10.754 2.383 -3.357 18 HB3 LYS 3 HB3 LYS 724 11.501 0.913 -2.749 19 HG2 LYS 3 HG2 LYS 724 10.695 0.481 -4.954 20 HG3 LYS 3 HG3 LYS 724 9.664 -0.383 -3.819 21 HD2 LYS 3 HD2 LYS 724 8.151 1.685 -3.974 22 HD3 LYS 3 HD3 LYS 724 9.087 2.072 -5.424 23 HE2 LYS 3 HE2 LYS 724 7.205 0.830 -6.135 24 HE3 LYS 3 HE3 LYS 724 8.587 -0.250 -6.235 25 HZ1 LYS 3 HZ1 LYS 724 7.789 -1.414 -4.343 26 H LYS 4 H LYS 725 10.749 -0.558 -0.672 27 HA LYS 4 HA LYS 725 9.224 -2.676 -1.614 28 HB2 LYS 4 HB2 LYS 725 11.364 -3.108 -0.738 29 HB3 LYS 4 HB3 LYS 725 11.011 -2.288 0.771 30 HG2 LYS 4 HG2 LYS 725 9.606 -4.082 1.483 31 HG3 LYS 4 HG3 LYS 725 9.750 -4.879 -0.086 32 HD2 LYS 4 HD2 LYS 725 12.025 -5.384 0.261 33 HD3 LYS 4 HD3 LYS 725 12.152 -4.260 1.613 34 HE2 LYS 4 HE2 LYS 725 10.429 -6.729 1.651 35 HE3 LYS 4 HE3 LYS 725 12.093 -6.695 2.230 36 HZ1 LYS 4 HZ1 LYS 725 9.840 -5.067 3.289 37 HZ2 LYS 4 HZ2 LYS 725 11.445 -4.981 3.824 38 HZ3 LYS 4 HZ3 LYS 725 10.556 -6.402 4.047 39 H GLU 5 H GLU 726 9.033 -1.090 1.577 40 HA GLU 5 HA GLU 726 6.744 -2.646 2.305 41 HB2 GLU 5 HB2 GLU 726 8.059 -0.292 3.654 42 HB3 GLU 5 HB3 GLU 726 6.710 -1.195 4.336 43 HG2 GLU 5 HG2 GLU 726 9.480 -2.195 3.743 44 HG3 GLU 5 HG3 GLU 726 8.700 -2.035 5.317 45 H PHE 6 H PHE 727 7.266 0.575 1.007 46 HA PHE 6 HA PHE 727 4.624 1.489 1.406 47 HB2 PHE 6 HB2 PHE 727 6.035 3.227 0.944 48 HB3 PHE 6 HB3 PHE 727 6.906 2.353 -0.314 49 HD1 PHE 6 HD1 PHE 727 6.223 2.504 -2.590 50 HD2 PHE 6 HD2 PHE 727 3.860 4.263 0.479 51 HE1 PHE 6 HE1 PHE 727 4.920 3.713 -4.288 52 HE2 PHE 6 HE2 PHE 727 2.546 5.465 -1.214 53 HZ PHE 6 HZ PHE 727 3.075 5.190 -3.602 54 H ASP 7 H ASP 728 6.139 -0.332 -1.226 55 HA ASP 7 HA ASP 728 3.850 -0.281 -2.892 56 HB2 ASP 7 HB2 ASP 728 6.285 -2.039 -2.829 57 HB3 ASP 7 HB3 ASP 728 4.961 -2.348 -3.954 58 H LYS 8 H LYS 729 4.775 -2.369 -0.209 59 HA LYS 8 HA LYS 729 2.533 -4.125 -0.529 60 HB2 LYS 8 HB2 LYS 729 4.074 -3.373 1.961 61 HB3 LYS 8 HB3 LYS 729 2.870 -4.650 1.880 62 HG2 LYS 8 HG2 LYS 729 4.287 -5.768 0.160 63 HG3 LYS 8 HG3 LYS 729 5.528 -4.552 0.485 64 HD2 LYS 8 HD2 LYS 729 5.508 -5.229 2.863 65 HD3 LYS 8 HD3 LYS 729 4.352 -6.502 2.466 66 HE2 LYS 8 HE2 LYS 729 6.569 -7.435 2.572 67 HE3 LYS 8 HE3 LYS 729 6.003 -7.459 0.903 68 HZ1 LYS 8 HZ1 LYS 729 7.313 -5.502 0.449 69 HZ2 LYS 8 HZ2 LYS 729 8.302 -6.711 1.093 70 HZ3 LYS 8 HZ3 LYS 729 7.815 -5.410 2.066 71 H PHE 9 H PHE 730 3.137 -1.165 1.235 72 HA PHE 9 HA PHE 730 0.717 -1.022 2.657 73 HB2 PHE 9 HB2 PHE 730 2.302 0.288 3.602 74 HB3 PHE 9 HB3 PHE 730 3.049 0.689 2.078 75 HD1 PHE 9 HD1 PHE 730 -0.169 1.388 3.863 76 HD2 PHE 9 HD2 PHE 730 3.052 2.863 1.498 77 HE1 PHE 9 HE1 PHE 730 -1.131 3.651 3.978 78 HE2 PHE 9 HE2 PHE 730 2.085 5.129 1.601 79 HZ PHE 9 HZ PHE 730 -0.005 5.521 2.843 80 H GLU 10 H GLU 731 1.703 0.262 -0.457 81 HA GLU 10 HA GLU 731 -0.548 1.877 -0.927 82 HB2 GLU 10 HB2 GLU 731 0.104 1.978 -3.198 83 HB3 GLU 10 HB3 GLU 731 1.600 1.821 -2.294 84 HG2 GLU 10 HG2 GLU 731 1.804 -0.479 -2.890 85 HG3 GLU 10 HG3 GLU 731 0.186 -0.491 -3.598 86 H GLU 11 H GLU 732 0.015 -1.557 -1.420 87 HA GLU 11 HA GLU 732 -2.444 -2.057 -2.740 88 HB2 GLU 11 HB2 GLU 732 -0.565 -3.885 -1.250 89 HB3 GLU 11 HB3 GLU 732 -1.986 -4.454 -2.118 90 HG2 GLU 11 HG2 GLU 732 0.324 -2.965 -3.345 91 HG3 GLU 11 HG3 GLU 732 0.080 -4.709 -3.411 92 H GLU 12 H GLU 733 -1.406 -1.975 0.573 93 HA GLU 12 HA GLU 733 -3.679 -3.166 1.762 94 HB2 GLU 12 HB2 GLU 733 -1.746 -1.120 2.876 95 HB3 GLU 12 HB3 GLU 733 -2.923 -2.004 3.831 96 HG2 GLU 12 HG2 GLU 733 -0.716 -3.303 2.256 97 HG3 GLU 12 HG3 GLU 733 -0.600 -2.875 3.962 98 H ARG 13 H ARG 734 -2.775 0.230 1.248 99 HA ARG 13 HA ARG 734 -5.153 1.272 2.391 100 HB2 ARG 13 HB2 ARG 734 -4.424 3.426 1.570 101 HB3 ARG 13 HB3 ARG 734 -3.056 2.560 2.252 102 HG2 ARG 13 HG2 ARG 734 -2.290 1.977 0.022 103 HG3 ARG 13 HG3 ARG 734 -3.683 2.799 -0.684 104 HD2 ARG 13 HD2 ARG 734 -2.924 4.907 0.318 105 HD3 ARG 13 HD3 ARG 734 -1.519 4.077 0.984 106 HE ARG 13 HE ARG 734 -1.631 3.694 -1.816 107 HH11 ARG 13 HH11 ARG 734 -0.955 6.159 0.577 108 HH12 ARG 13 HH12 ARG 734 0.136 7.037 -0.450 109 HH21 ARG 13 HH21 ARG 734 -0.196 4.855 -3.173 110 HH22 ARG 13 HH22 ARG 734 0.555 6.302 -2.580 111 H ALA 14 H ALA 735 -4.312 0.243 -0.826 112 HA ALA 14 HA ALA 735 -6.498 1.542 -2.123 113 HB1 ALA 14 HB1 ALA 735 -4.819 -0.778 -3.061 114 HB2 ALA 14 HB2 ALA 735 -4.466 0.928 -3.332 115 HB3 ALA 14 HB3 ALA 735 -5.894 0.198 -4.063 116 H ARG 15 H ARG 736 -6.149 -1.382 -0.348 117 HA ARG 15 HA ARG 736 -8.639 -2.491 -1.376 118 HB2 ARG 15 HB2 ARG 736 -6.803 -3.469 0.819 119 HB3 ARG 15 HB3 ARG 736 -8.216 -4.330 0.226 120 HG2 ARG 15 HG2 ARG 736 -7.195 -4.581 -1.949 121 HG3 ARG 15 HG3 ARG 736 -5.807 -3.619 -1.433 122 HD2 ARG 15 HD2 ARG 736 -5.368 -5.312 0.331 123 HD3 ARG 15 HD3 ARG 736 -6.667 -6.295 -0.343 124 HE ARG 15 HE ARG 736 -4.957 -5.778 -2.439 125 HH11 ARG 15 HH11 ARG 736 -4.733 -7.300 0.701 126 HH12 ARG 15 HH12 ARG 736 -3.480 -8.399 0.221 127 HH21 ARG 15 HH21 ARG 736 -3.296 -7.209 -3.075 128 HH22 ARG 15 HH22 ARG 736 -2.650 -8.338 -1.927 129 H ALA 16 H ALA 737 -7.451 -0.621 1.267 130 HA ALA 16 HA ALA 737 -9.799 -0.981 2.910 131 HB1 ALA 16 HB1 ALA 737 -8.750 0.685 4.374 132 HB2 ALA 16 HB2 ALA 737 -7.493 0.947 3.167 133 HB3 ALA 16 HB3 ALA 737 -7.635 -0.617 3.966 134 H LYS 17 H LYS 738 -8.443 1.433 0.756 135 HA LYS 17 HA LYS 738 -11.038 2.814 0.725 136 HB2 LYS 17 HB2 LYS 738 -9.339 4.102 2.011 137 HB3 LYS 17 HB3 LYS 738 -8.307 4.111 0.594 138 HG2 LYS 17 HG2 LYS 738 -9.888 5.455 -0.616 139 HG3 LYS 17 HG3 LYS 738 -11.051 5.340 0.708 140 HD2 LYS 17 HD2 LYS 738 -9.880 7.489 0.746 141 HD3 LYS 17 HD3 LYS 738 -9.504 6.531 2.178 142 HE2 LYS 17 HE2 LYS 738 -7.399 5.824 1.141 143 HE3 LYS 17 HE3 LYS 738 -7.774 6.798 -0.279 144 HZ1 LYS 17 HZ1 LYS 738 -7.745 8.770 1.126 145 HZ2 LYS 17 HZ2 LYS 738 -6.266 7.953 1.189 146 HZ3 LYS 17 HZ3 LYS 738 -7.355 7.824 2.475 147 H TRP 18 H TRP 739 -11.735 1.946 -1.160 148 HA TRP 18 HA TRP 739 -10.052 1.364 -3.353 149 HB2 TRP 18 HB2 TRP 739 -13.063 1.620 -3.260 150 HB3 TRP 18 HB3 TRP 739 -12.135 0.866 -4.554 151 HD1 TRP 18 HD1 TRP 739 -10.781 -1.426 -3.872 152 HE1 TRP 18 HE1 TRP 739 -11.398 -3.251 -2.169 153 HE3 TRP 18 HE3 TRP 739 -14.189 1.180 -1.090 154 HZ2 TRP 18 HZ2 TRP 739 -13.101 -3.548 0.062 155 HZ3 TRP 18 HZ3 TRP 739 -15.265 0.050 0.814 156 HH2 TRP 18 HH2 TRP 739 -14.732 -2.264 1.376 Start of MODEL 20 1 H1 HIS 1 H1 HIS 722 9.475 6.734 0.663 2 H2 HIS 1 H2 HIS 722 10.394 6.081 -0.593 3 H3 HIS 1 H3 HIS 722 10.845 7.554 0.104 4 HA HIS 1 HA HIS 722 12.254 5.747 0.849 5 HB2 HIS 1 HB2 HIS 722 12.156 6.220 3.210 6 HB3 HIS 1 HB3 HIS 722 11.756 7.691 2.341 7 HD1 HIS 1 HD1 HIS 722 10.281 5.094 4.608 8 HD2 HIS 1 HD2 HIS 722 9.163 8.654 2.756 9 HE1 HIS 1 HE1 HIS 722 8.115 5.781 5.692 10 HE2 HIS 1 HE2 HIS 722 7.562 8.023 4.686 11 H ASP 2 H ASP 723 12.501 3.718 1.698 12 HA ASP 2 HA ASP 723 11.989 1.542 2.083 13 HB2 ASP 2 HB2 ASP 723 9.485 2.689 3.329 14 HB3 ASP 2 HB3 ASP 723 10.065 1.041 3.524 15 H LYS 3 H LYS 724 11.810 1.538 -0.273 16 HA LYS 3 HA LYS 724 9.460 1.838 -1.716 17 HB2 LYS 3 HB2 LYS 724 11.562 1.784 -2.860 18 HB3 LYS 3 HB3 LYS 724 11.906 0.162 -2.278 19 HG2 LYS 3 HG2 LYS 724 11.245 0.081 -4.601 20 HG3 LYS 3 HG3 LYS 724 10.016 -0.692 -3.604 21 HD2 LYS 3 HD2 LYS 724 8.871 1.607 -3.650 22 HD3 LYS 3 HD3 LYS 724 9.948 1.947 -5.010 23 HE2 LYS 3 HE2 LYS 724 7.920 1.099 -5.897 24 HE3 LYS 3 HE3 LYS 724 9.132 -0.160 -6.068 25 HZ1 LYS 3 HZ1 LYS 724 8.083 -1.381 -4.344 26 H LYS 4 H LYS 725 10.893 -1.186 -0.486 27 HA LYS 4 HA LYS 725 8.985 -2.941 -1.485 28 HB2 LYS 4 HB2 LYS 725 11.218 -3.481 -0.422 29 HB3 LYS 4 HB3 LYS 725 10.441 -3.260 1.139 30 HG2 LYS 4 HG2 LYS 725 8.851 -5.051 0.568 31 HG3 LYS 4 HG3 LYS 725 9.718 -5.292 -0.948 32 HD2 LYS 4 HD2 LYS 725 10.966 -5.532 1.784 33 HD3 LYS 4 HD3 LYS 725 10.359 -6.895 0.847 34 HE2 LYS 4 HE2 LYS 725 12.500 -5.000 -0.105 35 HE3 LYS 4 HE3 LYS 725 12.825 -6.539 0.687 36 HZ1 LYS 4 HZ1 LYS 725 12.935 -6.710 -1.728 37 HZ2 LYS 4 HZ2 LYS 725 11.326 -6.208 -1.858 38 HZ3 LYS 4 HZ3 LYS 725 11.695 -7.677 -1.105 39 H GLU 5 H GLU 726 9.041 -1.061 1.472 40 HA GLU 5 HA GLU 726 6.797 -2.340 2.672 41 HB2 GLU 5 HB2 GLU 726 7.962 0.373 3.313 42 HB3 GLU 5 HB3 GLU 726 6.958 -0.618 4.360 43 HG2 GLU 5 HG2 GLU 726 9.743 -1.274 3.427 44 HG3 GLU 5 HG3 GLU 726 9.278 -0.726 5.036 45 H PHE 6 H PHE 727 7.260 0.799 1.052 46 HA PHE 6 HA PHE 727 4.571 1.599 1.351 47 HB2 PHE 6 HB2 PHE 727 6.044 3.346 1.023 48 HB3 PHE 6 HB3 PHE 727 6.841 2.575 -0.346 49 HD1 PHE 6 HD1 PHE 727 3.941 4.509 0.777 50 HD2 PHE 6 HD2 PHE 727 5.926 2.792 -2.573 51 HE1 PHE 6 HE1 PHE 727 2.535 5.843 -0.735 52 HE2 PHE 6 HE2 PHE 727 4.521 4.125 -4.091 53 HZ PHE 6 HZ PHE 727 2.824 5.653 -3.170 54 H ASP 7 H ASP 728 6.254 -0.093 -1.273 55 HA ASP 7 HA ASP 728 4.099 0.032 -3.095 56 HB2 ASP 7 HB2 ASP 728 6.429 -1.867 -2.883 57 HB3 ASP 7 HB3 ASP 728 5.223 -1.989 -4.162 58 H LYS 8 H LYS 729 4.832 -2.194 -0.470 59 HA LYS 8 HA LYS 729 2.592 -3.904 -1.038 60 HB2 LYS 8 HB2 LYS 729 4.562 -4.664 0.262 61 HB3 LYS 8 HB3 LYS 729 4.128 -3.542 1.544 62 HG2 LYS 8 HG2 LYS 729 2.035 -4.735 1.897 63 HG3 LYS 8 HG3 LYS 729 2.446 -5.850 0.593 64 HD2 LYS 8 HD2 LYS 729 4.431 -6.565 1.852 65 HD3 LYS 8 HD3 LYS 729 3.979 -5.473 3.164 66 HE2 LYS 8 HE2 LYS 729 1.904 -6.695 3.492 67 HE3 LYS 8 HE3 LYS 729 2.297 -7.756 2.142 68 HZ1 LYS 8 HZ1 LYS 729 3.854 -7.524 4.658 69 HZ2 LYS 8 HZ2 LYS 729 4.216 -8.548 3.366 70 HZ3 LYS 8 HZ3 LYS 729 2.806 -8.792 4.264 71 H PHE 9 H PHE 730 3.214 -1.124 0.981 72 HA PHE 9 HA PHE 730 0.850 -1.156 2.518 73 HB2 PHE 9 HB2 PHE 730 2.464 0.102 3.494 74 HB3 PHE 9 HB3 PHE 730 3.116 0.659 1.977 75 HD1 PHE 9 HD1 PHE 730 3.045 2.883 1.607 76 HD2 PHE 9 HD2 PHE 730 -0.026 1.097 3.966 77 HE1 PHE 9 HE1 PHE 730 2.022 5.099 1.965 78 HE2 PHE 9 HE2 PHE 730 -1.046 3.309 4.326 79 HZ PHE 9 HZ PHE 730 -0.020 5.312 3.324 80 H GLU 10 H GLU 731 1.688 0.421 -0.515 81 HA GLU 10 HA GLU 731 -0.635 1.989 -0.759 82 HB2 GLU 10 HB2 GLU 731 -0.135 2.192 -3.103 83 HB3 GLU 10 HB3 GLU 731 1.379 2.232 -2.213 84 HG2 GLU 10 HG2 GLU 731 1.996 0.113 -2.921 85 HG3 GLU 10 HG3 GLU 731 0.342 -0.321 -3.369 86 H GLU 11 H GLU 732 0.016 -1.377 -1.467 87 HA GLU 11 HA GLU 732 -2.400 -1.910 -2.842 88 HB2 GLU 11 HB2 GLU 732 -0.732 -3.833 -1.217 89 HB3 GLU 11 HB3 GLU 732 -1.907 -4.263 -2.451 90 HG2 GLU 11 HG2 GLU 732 -0.515 -3.223 -4.152 91 HG3 GLU 11 HG3 GLU 732 0.654 -2.756 -2.918 92 H GLU 12 H GLU 733 -1.402 -1.915 0.483 93 HA GLU 12 HA GLU 733 -3.679 -3.185 1.591 94 HB2 GLU 12 HB2 GLU 733 -1.738 -1.269 2.894 95 HB3 GLU 12 HB3 GLU 733 -2.854 -2.328 3.739 96 HG2 GLU 12 HG2 GLU 733 -1.684 -4.274 2.792 97 HG3 GLU 12 HG3 GLU 733 -0.536 -3.180 2.022 98 H ARG 13 H ARG 734 -2.772 0.229 1.207 99 HA ARG 13 HA ARG 734 -5.083 1.240 2.506 100 HB2 ARG 13 HB2 ARG 734 -4.426 3.414 1.663 101 HB3 ARG 13 HB3 ARG 734 -3.008 2.558 2.250 102 HG2 ARG 13 HG2 ARG 734 -2.425 1.970 -0.054 103 HG3 ARG 13 HG3 ARG 734 -3.834 2.863 -0.627 104 HD2 ARG 13 HD2 ARG 734 -2.923 4.915 0.349 105 HD3 ARG 13 HD3 ARG 734 -1.508 4.022 0.906 106 HE ARG 13 HE ARG 734 -1.842 3.681 -1.881 107 HH11 ARG 13 HH11 ARG 734 -0.859 6.082 0.465 108 HH12 ARG 13 HH12 ARG 734 0.191 6.913 -0.639 109 HH21 ARG 13 HH21 ARG 734 -0.443 4.752 -3.330 110 HH22 ARG 13 HH22 ARG 734 0.437 6.145 -2.791 111 H ALA 14 H ALA 735 -4.354 0.399 -0.814 112 HA ALA 14 HA ALA 735 -6.652 1.516 -2.012 113 HB1 ALA 14 HB1 ALA 735 -4.698 0.763 -3.300 114 HB2 ALA 14 HB2 ALA 735 -6.189 0.022 -3.882 115 HB3 ALA 14 HB3 ALA 735 -5.073 -0.906 -2.879 116 H ARG 15 H ARG 736 -6.082 -1.436 -0.256 117 HA ARG 15 HA ARG 736 -8.548 -2.687 -0.970 118 HB2 ARG 15 HB2 ARG 736 -6.646 -3.190 1.319 119 HB3 ARG 15 HB3 ARG 736 -8.044 -4.194 0.958 120 HG2 ARG 15 HG2 ARG 736 -7.101 -4.717 -1.229 121 HG3 ARG 15 HG3 ARG 736 -5.696 -3.716 -0.864 122 HD2 ARG 15 HD2 ARG 736 -5.143 -5.166 1.012 123 HD3 ARG 15 HD3 ARG 736 -6.564 -6.156 0.680 124 HE ARG 15 HE ARG 736 -4.965 -6.018 -1.629 125 HH11 ARG 15 HH11 ARG 736 -4.964 -7.425 1.576 126 HH12 ARG 15 HH12 ARG 736 -3.969 -8.772 1.122 127 HH21 ARG 15 HH21 ARG 736 -3.651 -7.770 -2.227 128 HH22 ARG 15 HH22 ARG 736 -3.208 -8.963 -1.049 129 H ALA 16 H ALA 737 -7.628 -0.280 1.300 130 HA ALA 16 HA ALA 737 -10.062 -0.584 2.873 131 HB1 ALA 16 HB1 ALA 737 -7.980 -0.013 4.029 132 HB2 ALA 16 HB2 ALA 737 -9.183 1.263 4.212 133 HB3 ALA 16 HB3 ALA 737 -7.852 1.462 3.074 134 H LYS 17 H LYS 738 -9.258 0.697 -0.030 135 HA LYS 17 HA LYS 738 -11.178 2.914 0.176 136 HB2 LYS 17 HB2 LYS 738 -8.900 3.509 -0.579 137 HB3 LYS 17 HB3 LYS 738 -9.062 2.390 -1.922 138 HG2 LYS 17 HG2 LYS 738 -10.866 3.722 -2.848 139 HG3 LYS 17 HG3 LYS 738 -10.774 4.826 -1.473 140 HD2 LYS 17 HD2 LYS 738 -8.561 4.305 -3.463 141 HD3 LYS 17 HD3 LYS 738 -9.615 5.720 -3.447 142 HE2 LYS 17 HE2 LYS 738 -8.776 6.282 -1.193 143 HE3 LYS 17 HE3 LYS 738 -7.684 4.901 -1.275 144 HZ1 LYS 17 HZ1 LYS 738 -6.521 6.905 -1.849 145 HZ2 LYS 17 HZ2 LYS 738 -7.645 7.271 -3.056 146 HZ3 LYS 17 HZ3 LYS 738 -6.640 5.925 -3.223 147 H TRP 18 H TRP 739 -10.155 0.257 -1.952 148 HA TRP 18 HA TRP 739 -12.727 0.406 -3.340 149 HB2 TRP 18 HB2 TRP 739 -10.273 -1.211 -4.061 150 HB3 TRP 18 HB3 TRP 739 -11.692 -0.944 -5.070 151 HD1 TRP 18 HD1 TRP 739 -8.305 0.348 -4.529 152 HE1 TRP 18 HE1 TRP 739 -7.988 2.629 -5.683 153 HE3 TRP 18 HE3 TRP 739 -13.200 1.446 -5.503 154 HZ2 TRP 18 HZ2 TRP 739 -9.607 4.628 -6.844 155 HZ3 TRP 18 HZ3 TRP 739 -13.730 3.565 -6.634 156 HH2 TRP 18 HH2 TRP 739 -11.970 5.121 -7.289