USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 GLN : amide:sc= -2.22! C(o=-5.3!,f=-5.3!) USER MOD Set 1.2: A 51 GLN : amide:sc= -3.71! C(o=-5.3!,f=-12!) USER MOD Set 1.3: A 55 TYR OH : rot 25:sc= 0.669 USER MOD Set 2.1: A 1 PHE N :NH3+ -179:sc= -0.902 (180deg=-0.254) USER MOD Set 2.2: A 4 GLN :FLIP amide:sc= -0.873! C(o=-13!,f=-1.8!) USER MOD Single : A 3 ASN : amide:sc= -2.29! C(o=-2.3!,f=-11!) USER MOD Single : A 5 HIS : no HD1:sc= 0.591 K(o=0.59,f=-3.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 44 HIS :FLIP no HD1:sc= -0.147 F(o=-1,f=-0.15) USER MOD Single : A 45 SER OG : rot 73:sc= 0.894 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.0387 X(o=-0.039,f=0.22!) USER MOD Single : A 57 ASN : amide:sc= -1.6! C(o=-1.6!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -6.019 -12.671 2.229 1.00 0.00 N ATOM 2 CA PHE A 1 -5.775 -11.788 1.054 1.00 0.00 C ATOM 3 C PHE A 1 -6.702 -12.219 -0.086 1.00 0.00 C ATOM 4 O PHE A 1 -6.369 -12.102 -1.249 1.00 0.00 O ATOM 5 CB PHE A 1 -4.311 -11.940 0.616 1.00 0.00 C ATOM 6 CG PHE A 1 -3.824 -10.806 -0.259 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.690 -9.859 -0.823 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.454 -10.718 -0.505 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.175 -8.846 -1.622 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.943 -9.702 -1.301 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.799 -8.764 -1.861 1.00 0.00 C ATOM 0 H1 PHE A 1 -5.407 -12.377 3.017 1.00 0.00 H new ATOM 0 H2 PHE A 1 -7.015 -12.597 2.518 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.805 -13.656 1.973 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.972 -10.747 1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.679 -12.002 1.502 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.197 -12.880 0.076 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.752 -9.917 -0.637 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.785 -11.447 -0.072 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.841 -8.118 -2.061 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.880 -9.642 -1.484 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.404 -7.972 -2.480 1.00 0.00 H new ATOM 23 N VAL A 2 -7.854 -12.738 0.242 1.00 0.00 N ATOM 24 CA VAL A 2 -8.805 -13.208 -0.812 1.00 0.00 C ATOM 25 C VAL A 2 -9.876 -12.142 -1.084 1.00 0.00 C ATOM 26 O VAL A 2 -9.712 -11.279 -1.924 1.00 0.00 O ATOM 27 CB VAL A 2 -9.479 -14.501 -0.310 1.00 0.00 C ATOM 28 CG1 VAL A 2 -8.618 -15.715 -0.672 1.00 0.00 C ATOM 29 CG2 VAL A 2 -9.641 -14.436 1.217 1.00 0.00 C ATOM 0 H VAL A 2 -8.181 -12.858 1.201 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.263 -13.393 -1.739 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.457 -14.597 -0.782 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.101 -16.624 -0.314 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.501 -15.769 -1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.638 -15.618 -0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.117 -15.350 1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.661 -14.333 1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.260 -13.578 1.481 1.00 0.00 H new ATOM 39 N ASN A 3 -10.979 -12.216 -0.386 1.00 0.00 N ATOM 40 CA ASN A 3 -12.097 -11.241 -0.587 1.00 0.00 C ATOM 41 C ASN A 3 -12.151 -10.265 0.583 1.00 0.00 C ATOM 42 O ASN A 3 -13.193 -9.741 0.924 1.00 0.00 O ATOM 43 CB ASN A 3 -13.420 -12.000 -0.686 1.00 0.00 C ATOM 44 CG ASN A 3 -13.294 -13.091 -1.748 1.00 0.00 C ATOM 45 OD1 ASN A 3 -12.236 -13.654 -1.935 1.00 0.00 O ATOM 46 ND2 ASN A 3 -14.334 -13.410 -2.461 1.00 0.00 N ATOM 0 H ASN A 3 -11.157 -12.923 0.328 1.00 0.00 H new ATOM 0 HA ASN A 3 -11.927 -10.683 -1.508 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.673 -12.441 0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -14.228 -11.315 -0.945 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.259 -14.133 -3.177 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -15.224 -12.937 -2.305 1.00 0.00 H new ATOM 53 N GLN A 4 -11.039 -10.029 1.211 1.00 0.00 N ATOM 54 CA GLN A 4 -11.012 -9.095 2.371 1.00 0.00 C ATOM 55 C GLN A 4 -10.614 -7.696 1.887 1.00 0.00 C ATOM 56 O GLN A 4 -10.056 -7.527 0.820 1.00 0.00 O ATOM 57 CB GLN A 4 -10.004 -9.608 3.414 1.00 0.00 C ATOM 58 CG GLN A 4 -8.891 -10.410 2.727 1.00 0.00 C ATOM 59 CD GLN A 4 -7.874 -10.873 3.769 1.00 0.00 C ATOM 60 OE1 GLN A 4 -7.699 -12.152 3.962 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 -7.233 -10.066 4.414 1.00 0.00 N flip ATOM 0 H GLN A 4 -10.139 -10.445 0.971 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.999 -9.042 2.830 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.573 -8.767 3.958 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.514 -10.234 4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.315 -11.271 2.211 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.399 -9.796 1.972 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.371 -9.067 4.262 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.557 -10.388 5.107 1.00 0.00 H new ATOM 70 N HIS A 5 -10.924 -6.694 2.663 1.00 0.00 N ATOM 71 CA HIS A 5 -10.603 -5.292 2.266 1.00 0.00 C ATOM 72 C HIS A 5 -9.220 -4.886 2.784 1.00 0.00 C ATOM 73 O HIS A 5 -8.899 -5.063 3.942 1.00 0.00 O ATOM 74 CB HIS A 5 -11.658 -4.359 2.866 1.00 0.00 C ATOM 75 CG HIS A 5 -11.915 -4.748 4.297 1.00 0.00 C ATOM 76 ND1 HIS A 5 -12.725 -5.824 4.638 1.00 0.00 N ATOM 77 CD2 HIS A 5 -11.480 -4.214 5.486 1.00 0.00 C ATOM 78 CE1 HIS A 5 -12.751 -5.903 5.982 1.00 0.00 C ATOM 79 NE2 HIS A 5 -12.010 -4.947 6.541 1.00 0.00 N ATOM 0 H HIS A 5 -11.391 -6.787 3.565 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.602 -5.221 1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.316 -3.325 2.815 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.582 -4.419 2.290 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.828 -3.359 5.585 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -13.303 -6.647 6.537 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.862 -4.786 7.537 1.00 0.00 H new ATOM 87 N LEU A 6 -8.407 -4.323 1.928 1.00 0.00 N ATOM 88 CA LEU A 6 -7.046 -3.874 2.348 1.00 0.00 C ATOM 89 C LEU A 6 -7.129 -2.394 2.735 1.00 0.00 C ATOM 90 O LEU A 6 -7.601 -1.573 1.975 1.00 0.00 O ATOM 91 CB LEU A 6 -6.061 -4.039 1.169 1.00 0.00 C ATOM 92 CG LEU A 6 -5.348 -5.418 1.183 1.00 0.00 C ATOM 93 CD1 LEU A 6 -6.238 -6.536 1.749 1.00 0.00 C ATOM 94 CD2 LEU A 6 -4.950 -5.785 -0.251 1.00 0.00 C ATOM 0 H LEU A 6 -8.630 -4.154 0.947 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.696 -4.469 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.600 -3.921 0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.314 -3.246 1.209 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.475 -5.330 1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.691 -7.479 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.519 -6.294 2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.137 -6.630 1.139 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.448 -6.753 -0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.843 -5.838 -0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.276 -5.026 -0.647 1.00 0.00 H new ATOM 106 N CYS A 7 -6.667 -2.046 3.906 1.00 0.00 N ATOM 107 CA CYS A 7 -6.714 -0.618 4.338 1.00 0.00 C ATOM 108 C CYS A 7 -5.450 -0.287 5.130 1.00 0.00 C ATOM 109 O CYS A 7 -5.120 -0.941 6.099 1.00 0.00 O ATOM 110 CB CYS A 7 -7.945 -0.394 5.219 1.00 0.00 C ATOM 111 SG CYS A 7 -9.440 -0.765 4.267 1.00 0.00 S ATOM 0 H CYS A 7 -6.258 -2.690 4.584 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.773 0.028 3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.895 -1.031 6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.971 0.637 5.571 1.00 0.00 H new ATOM 116 N GLY A 8 -4.743 0.730 4.723 1.00 0.00 N ATOM 117 CA GLY A 8 -3.497 1.116 5.451 1.00 0.00 C ATOM 118 C GLY A 8 -2.396 0.079 5.200 1.00 0.00 C ATOM 119 O GLY A 8 -2.343 -0.550 4.162 1.00 0.00 O ATOM 0 H GLY A 8 -4.972 1.312 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.163 2.099 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.699 1.191 6.519 1.00 0.00 H new ATOM 123 N SER A 9 -1.510 -0.092 6.148 1.00 0.00 N ATOM 124 CA SER A 9 -0.396 -1.075 5.984 1.00 0.00 C ATOM 125 C SER A 9 -0.922 -2.382 5.384 1.00 0.00 C ATOM 126 O SER A 9 -0.212 -3.079 4.686 1.00 0.00 O ATOM 127 CB SER A 9 0.229 -1.362 7.349 1.00 0.00 C ATOM 128 OG SER A 9 0.956 -0.219 7.781 1.00 0.00 O ATOM 0 H SER A 9 -1.511 0.411 7.035 1.00 0.00 H new ATOM 0 HA SER A 9 0.352 -0.653 5.312 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.548 -1.609 8.073 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.891 -2.226 7.285 1.00 0.00 H new ATOM 0 HG SER A 9 1.357 -0.398 8.657 1.00 0.00 H new ATOM 134 N ASP A 10 -2.155 -2.725 5.643 1.00 0.00 N ATOM 135 CA ASP A 10 -2.702 -3.989 5.077 1.00 0.00 C ATOM 136 C ASP A 10 -2.411 -4.028 3.577 1.00 0.00 C ATOM 137 O ASP A 10 -1.876 -4.990 3.062 1.00 0.00 O ATOM 138 CB ASP A 10 -4.216 -4.039 5.313 1.00 0.00 C ATOM 139 CG ASP A 10 -4.497 -4.465 6.757 1.00 0.00 C ATOM 140 OD1 ASP A 10 -3.937 -5.464 7.178 1.00 0.00 O ATOM 141 OD2 ASP A 10 -5.268 -3.786 7.415 1.00 0.00 O ATOM 0 H ASP A 10 -2.803 -2.187 6.219 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.236 -4.847 5.562 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.657 -3.061 5.119 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.679 -4.741 4.619 1.00 0.00 H new ATOM 146 N LEU A 11 -2.755 -2.987 2.873 1.00 0.00 N ATOM 147 CA LEU A 11 -2.493 -2.966 1.409 1.00 0.00 C ATOM 148 C LEU A 11 -1.007 -3.236 1.161 1.00 0.00 C ATOM 149 O LEU A 11 -0.643 -4.113 0.404 1.00 0.00 O ATOM 150 CB LEU A 11 -2.868 -1.588 0.830 1.00 0.00 C ATOM 151 CG LEU A 11 -2.417 -1.487 -0.636 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.916 -2.689 -1.425 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.989 -0.219 -1.277 1.00 0.00 C ATOM 0 H LEU A 11 -3.205 -2.152 3.247 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.094 -3.734 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.946 -1.438 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.399 -0.799 1.418 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.328 -1.457 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.590 -2.605 -2.462 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.511 -3.603 -0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.005 -2.721 -1.389 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.663 -0.157 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.078 -0.252 -1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.634 0.656 -0.733 1.00 0.00 H new ATOM 165 N VAL A 12 -0.148 -2.480 1.787 1.00 0.00 N ATOM 166 CA VAL A 12 1.315 -2.680 1.583 1.00 0.00 C ATOM 167 C VAL A 12 1.662 -4.164 1.711 1.00 0.00 C ATOM 168 O VAL A 12 2.069 -4.799 0.759 1.00 0.00 O ATOM 169 CB VAL A 12 2.088 -1.891 2.642 1.00 0.00 C ATOM 170 CG1 VAL A 12 3.581 -1.887 2.296 1.00 0.00 C ATOM 171 CG2 VAL A 12 1.570 -0.451 2.683 1.00 0.00 C ATOM 0 H VAL A 12 -0.396 -1.730 2.433 1.00 0.00 H new ATOM 0 HA VAL A 12 1.587 -2.330 0.587 1.00 0.00 H new ATOM 0 HB VAL A 12 1.945 -2.359 3.616 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.128 -1.324 3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.951 -2.912 2.268 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.727 -1.422 1.321 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.120 0.112 3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.712 0.014 1.708 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.509 -0.453 2.934 1.00 0.00 H new ATOM 181 N GLU A 13 1.510 -4.722 2.881 1.00 0.00 N ATOM 182 CA GLU A 13 1.838 -6.164 3.066 1.00 0.00 C ATOM 183 C GLU A 13 1.199 -6.976 1.943 1.00 0.00 C ATOM 184 O GLU A 13 1.692 -8.015 1.560 1.00 0.00 O ATOM 185 CB GLU A 13 1.296 -6.643 4.412 1.00 0.00 C ATOM 186 CG GLU A 13 1.874 -5.779 5.535 1.00 0.00 C ATOM 187 CD GLU A 13 1.317 -6.250 6.880 1.00 0.00 C ATOM 188 OE1 GLU A 13 1.517 -7.408 7.209 1.00 0.00 O ATOM 189 OE2 GLU A 13 0.700 -5.444 7.558 1.00 0.00 O ATOM 0 H GLU A 13 1.173 -4.242 3.716 1.00 0.00 H new ATOM 0 HA GLU A 13 2.920 -6.297 3.043 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.208 -6.585 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.561 -7.688 4.571 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.962 -5.846 5.536 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.619 -4.732 5.370 1.00 0.00 H new ATOM 196 N ALA A 14 0.105 -6.507 1.410 1.00 0.00 N ATOM 197 CA ALA A 14 -0.562 -7.252 0.310 1.00 0.00 C ATOM 198 C ALA A 14 0.186 -6.986 -1.003 1.00 0.00 C ATOM 199 O ALA A 14 0.616 -7.904 -1.671 1.00 0.00 O ATOM 200 CB ALA A 14 -2.037 -6.814 0.219 1.00 0.00 C ATOM 0 H ALA A 14 -0.355 -5.640 1.690 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.539 -8.324 0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.529 -7.358 -0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.539 -7.029 1.162 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.087 -5.744 0.017 1.00 0.00 H new ATOM 206 N LEU A 15 0.365 -5.749 -1.387 1.00 0.00 N ATOM 207 CA LEU A 15 1.100 -5.496 -2.658 1.00 0.00 C ATOM 208 C LEU A 15 2.426 -6.264 -2.619 1.00 0.00 C ATOM 209 O LEU A 15 2.901 -6.755 -3.622 1.00 0.00 O ATOM 210 CB LEU A 15 1.398 -4.000 -2.834 1.00 0.00 C ATOM 211 CG LEU A 15 0.131 -3.234 -3.281 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.251 -1.751 -2.899 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.030 -3.320 -4.804 1.00 0.00 C ATOM 0 H LEU A 15 0.042 -4.921 -0.887 1.00 0.00 H new ATOM 0 HA LEU A 15 0.482 -5.827 -3.492 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.766 -3.586 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.188 -3.867 -3.573 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.730 -3.684 -2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.646 -1.219 -3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.361 -1.661 -1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.123 -1.318 -3.390 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.925 -2.777 -5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.842 -2.880 -5.287 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.121 -4.365 -5.102 1.00 0.00 H new ATOM 225 N TYR A 16 3.029 -6.364 -1.463 1.00 0.00 N ATOM 226 CA TYR A 16 4.325 -7.092 -1.359 1.00 0.00 C ATOM 227 C TYR A 16 4.222 -8.463 -2.042 1.00 0.00 C ATOM 228 O TYR A 16 5.057 -8.814 -2.849 1.00 0.00 O ATOM 229 CB TYR A 16 4.701 -7.254 0.113 1.00 0.00 C ATOM 230 CG TYR A 16 5.977 -8.059 0.224 1.00 0.00 C ATOM 231 CD1 TYR A 16 7.170 -7.561 -0.316 1.00 0.00 C ATOM 232 CD2 TYR A 16 5.967 -9.301 0.866 1.00 0.00 C ATOM 233 CE1 TYR A 16 8.350 -8.308 -0.213 1.00 0.00 C ATOM 234 CE2 TYR A 16 7.146 -10.048 0.969 1.00 0.00 C ATOM 235 CZ TYR A 16 8.338 -9.551 0.430 1.00 0.00 C ATOM 236 OH TYR A 16 9.501 -10.286 0.531 1.00 0.00 O ATOM 0 H TYR A 16 2.679 -5.973 -0.588 1.00 0.00 H new ATOM 0 HA TYR A 16 5.102 -6.518 -1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.835 -6.276 0.575 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.896 -7.753 0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.180 -6.601 -0.811 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.048 -9.685 1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.270 -7.925 -0.630 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.136 -11.008 1.464 1.00 0.00 H new ATOM 0 HH TYR A 16 9.319 -11.123 1.007 1.00 0.00 H new ATOM 246 N LEU A 17 3.210 -9.240 -1.747 1.00 0.00 N ATOM 247 CA LEU A 17 3.096 -10.571 -2.418 1.00 0.00 C ATOM 248 C LEU A 17 2.786 -10.347 -3.893 1.00 0.00 C ATOM 249 O LEU A 17 3.430 -10.886 -4.772 1.00 0.00 O ATOM 250 CB LEU A 17 1.948 -11.393 -1.825 1.00 0.00 C ATOM 251 CG LEU A 17 2.166 -11.659 -0.328 1.00 0.00 C ATOM 252 CD1 LEU A 17 1.931 -10.374 0.485 1.00 0.00 C ATOM 253 CD2 LEU A 17 1.186 -12.752 0.130 1.00 0.00 C ATOM 0 H LEU A 17 2.469 -9.016 -1.082 1.00 0.00 H new ATOM 0 HA LEU A 17 4.035 -11.107 -2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.006 -10.863 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.865 -12.341 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 17 3.193 -11.987 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.089 -10.579 1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.628 -9.603 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.909 -10.028 0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.332 -12.949 1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.163 -12.418 -0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.368 -13.665 -0.437 1.00 0.00 H new ATOM 265 N VAL A 18 1.786 -9.557 -4.163 1.00 0.00 N ATOM 266 CA VAL A 18 1.398 -9.287 -5.572 1.00 0.00 C ATOM 267 C VAL A 18 2.633 -8.876 -6.374 1.00 0.00 C ATOM 268 O VAL A 18 2.977 -9.485 -7.367 1.00 0.00 O ATOM 269 CB VAL A 18 0.382 -8.139 -5.597 1.00 0.00 C ATOM 270 CG1 VAL A 18 -0.121 -7.911 -7.013 1.00 0.00 C ATOM 271 CG2 VAL A 18 -0.812 -8.472 -4.704 1.00 0.00 C ATOM 0 H VAL A 18 1.217 -9.083 -3.461 1.00 0.00 H new ATOM 0 HA VAL A 18 0.962 -10.185 -6.009 1.00 0.00 H new ATOM 0 HB VAL A 18 0.878 -7.239 -5.233 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.842 -7.093 -7.016 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.718 -7.658 -7.661 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.601 -8.819 -7.379 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.526 -7.649 -4.730 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.293 -9.382 -5.064 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.470 -8.623 -3.680 1.00 0.00 H new ATOM 281 N CYS A 19 3.283 -7.832 -5.958 1.00 0.00 N ATOM 282 CA CYS A 19 4.480 -7.348 -6.695 1.00 0.00 C ATOM 283 C CYS A 19 5.679 -8.245 -6.390 1.00 0.00 C ATOM 284 O CYS A 19 6.615 -8.336 -7.158 1.00 0.00 O ATOM 285 CB CYS A 19 4.773 -5.919 -6.248 1.00 0.00 C ATOM 286 SG CYS A 19 3.212 -5.017 -6.078 1.00 0.00 S ATOM 0 H CYS A 19 3.036 -7.287 -5.132 1.00 0.00 H new ATOM 0 HA CYS A 19 4.294 -7.374 -7.769 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.309 -5.925 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.417 -5.423 -6.974 1.00 0.00 H new ATOM 291 N GLY A 20 5.649 -8.915 -5.280 1.00 0.00 N ATOM 292 CA GLY A 20 6.779 -9.818 -4.923 1.00 0.00 C ATOM 293 C GLY A 20 8.113 -9.081 -5.067 1.00 0.00 C ATOM 294 O GLY A 20 8.347 -8.068 -4.439 1.00 0.00 O ATOM 0 H GLY A 20 4.890 -8.879 -4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.660 -10.173 -3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.769 -10.696 -5.568 1.00 0.00 H new ATOM 298 N GLU A 21 8.996 -9.594 -5.881 1.00 0.00 N ATOM 299 CA GLU A 21 10.325 -8.940 -6.058 1.00 0.00 C ATOM 300 C GLU A 21 10.213 -7.762 -7.023 1.00 0.00 C ATOM 301 O GLU A 21 11.089 -6.922 -7.092 1.00 0.00 O ATOM 302 CB GLU A 21 11.312 -9.957 -6.630 1.00 0.00 C ATOM 303 CG GLU A 21 11.576 -11.046 -5.592 1.00 0.00 C ATOM 304 CD GLU A 21 12.559 -12.071 -6.163 1.00 0.00 C ATOM 305 OE1 GLU A 21 13.534 -11.655 -6.766 1.00 0.00 O ATOM 306 OE2 GLU A 21 12.318 -13.254 -5.987 1.00 0.00 O ATOM 0 H GLU A 21 8.854 -10.440 -6.433 1.00 0.00 H new ATOM 0 HA GLU A 21 10.672 -8.578 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.909 -10.398 -7.542 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.245 -9.463 -6.900 1.00 0.00 H new ATOM 0 HG2 GLU A 21 11.983 -10.605 -4.682 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.642 -11.536 -5.318 1.00 0.00 H new ATOM 313 N ARG A 22 9.155 -7.691 -7.777 1.00 0.00 N ATOM 314 CA ARG A 22 9.013 -6.566 -8.737 1.00 0.00 C ATOM 315 C ARG A 22 9.122 -5.239 -7.989 1.00 0.00 C ATOM 316 O ARG A 22 9.527 -4.236 -8.543 1.00 0.00 O ATOM 317 CB ARG A 22 7.650 -6.648 -9.427 1.00 0.00 C ATOM 318 CG ARG A 22 7.530 -7.987 -10.177 1.00 0.00 C ATOM 319 CD ARG A 22 6.054 -8.281 -10.551 1.00 0.00 C ATOM 320 NE ARG A 22 5.943 -8.614 -12.014 1.00 0.00 N ATOM 321 CZ ARG A 22 6.400 -7.810 -12.939 1.00 0.00 C ATOM 322 NH1 ARG A 22 6.879 -6.642 -12.616 1.00 0.00 N ATOM 323 NH2 ARG A 22 6.350 -8.166 -14.193 1.00 0.00 N ATOM 0 H ARG A 22 8.385 -8.360 -7.770 1.00 0.00 H new ATOM 0 HA ARG A 22 9.803 -6.629 -9.485 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.852 -6.560 -8.690 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.533 -5.818 -10.124 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.140 -7.958 -11.080 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.919 -8.793 -9.555 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.678 -9.111 -9.953 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.434 -7.415 -10.320 1.00 0.00 H new ATOM 0 HE ARG A 22 5.500 -9.490 -12.292 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.899 -6.351 -11.638 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.234 -6.018 -13.341 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.955 -9.070 -14.451 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.706 -7.540 -14.915 1.00 0.00 H new ATOM 337 N GLY A 23 8.755 -5.218 -6.738 1.00 0.00 N ATOM 338 CA GLY A 23 8.831 -3.948 -5.969 1.00 0.00 C ATOM 339 C GLY A 23 7.676 -3.051 -6.402 1.00 0.00 C ATOM 340 O GLY A 23 7.146 -3.195 -7.486 1.00 0.00 O ATOM 0 H GLY A 23 8.407 -6.023 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.774 -4.149 -4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.785 -3.452 -6.150 1.00 0.00 H new ATOM 344 N PHE A 24 7.265 -2.132 -5.574 1.00 0.00 N ATOM 345 CA PHE A 24 6.134 -1.251 -5.961 1.00 0.00 C ATOM 346 C PHE A 24 6.184 0.056 -5.178 1.00 0.00 C ATOM 347 O PHE A 24 6.975 0.229 -4.272 1.00 0.00 O ATOM 348 CB PHE A 24 4.822 -1.974 -5.671 1.00 0.00 C ATOM 349 CG PHE A 24 4.624 -2.106 -4.177 1.00 0.00 C ATOM 350 CD1 PHE A 24 5.120 -3.228 -3.505 1.00 0.00 C ATOM 351 CD2 PHE A 24 3.938 -1.111 -3.467 1.00 0.00 C ATOM 352 CE1 PHE A 24 4.929 -3.358 -2.125 1.00 0.00 C ATOM 353 CE2 PHE A 24 3.750 -1.243 -2.086 1.00 0.00 C ATOM 354 CZ PHE A 24 4.243 -2.366 -1.418 1.00 0.00 C ATOM 0 H PHE A 24 7.662 -1.955 -4.651 1.00 0.00 H new ATOM 0 HA PHE A 24 6.206 -1.020 -7.024 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.989 -1.424 -6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.831 -2.961 -6.134 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.650 -3.994 -4.051 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.555 -0.244 -3.985 1.00 0.00 H new ATOM 0 HE1 PHE A 24 5.311 -4.225 -1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 24 3.224 -0.476 -1.537 1.00 0.00 H new ATOM 0 HZ PHE A 24 4.094 -2.468 -0.353 1.00 0.00 H new ATOM 364 N PHE A 25 5.329 0.971 -5.535 1.00 0.00 N ATOM 365 CA PHE A 25 5.273 2.295 -4.847 1.00 0.00 C ATOM 366 C PHE A 25 3.906 2.463 -4.189 1.00 0.00 C ATOM 367 O PHE A 25 2.889 2.120 -4.757 1.00 0.00 O ATOM 368 CB PHE A 25 5.456 3.403 -5.887 1.00 0.00 C ATOM 369 CG PHE A 25 4.453 3.210 -7.004 1.00 0.00 C ATOM 370 CD1 PHE A 25 3.132 3.660 -6.853 1.00 0.00 C ATOM 371 CD2 PHE A 25 4.841 2.572 -8.189 1.00 0.00 C ATOM 372 CE1 PHE A 25 2.203 3.473 -7.888 1.00 0.00 C ATOM 373 CE2 PHE A 25 3.914 2.386 -9.222 1.00 0.00 C ATOM 374 CZ PHE A 25 2.596 2.836 -9.071 1.00 0.00 C ATOM 0 H PHE A 25 4.652 0.857 -6.289 1.00 0.00 H new ATOM 0 HA PHE A 25 6.058 2.351 -4.093 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.318 4.380 -5.423 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.470 3.380 -6.285 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.830 4.151 -5.939 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.856 2.223 -8.306 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.187 3.820 -7.772 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.215 1.895 -10.136 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.882 2.691 -9.868 1.00 0.00 H new ATOM 384 N TYR A 26 3.864 3.005 -3.003 1.00 0.00 N ATOM 385 CA TYR A 26 2.548 3.209 -2.340 1.00 0.00 C ATOM 386 C TYR A 26 1.900 4.449 -2.955 1.00 0.00 C ATOM 387 O TYR A 26 2.516 5.159 -3.724 1.00 0.00 O ATOM 388 CB TYR A 26 2.730 3.398 -0.825 1.00 0.00 C ATOM 389 CG TYR A 26 1.434 3.048 -0.122 1.00 0.00 C ATOM 390 CD1 TYR A 26 0.981 1.724 -0.121 1.00 0.00 C ATOM 391 CD2 TYR A 26 0.682 4.043 0.518 1.00 0.00 C ATOM 392 CE1 TYR A 26 -0.221 1.398 0.519 1.00 0.00 C ATOM 393 CE2 TYR A 26 -0.519 3.713 1.158 1.00 0.00 C ATOM 394 CZ TYR A 26 -0.969 2.391 1.159 1.00 0.00 C ATOM 395 OH TYR A 26 -2.153 2.065 1.789 1.00 0.00 O ATOM 0 H TYR A 26 4.677 3.313 -2.469 1.00 0.00 H new ATOM 0 HA TYR A 26 1.914 2.336 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.538 2.763 -0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.010 4.428 -0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.558 0.955 -0.613 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.029 5.066 0.517 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.571 0.376 0.518 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.097 4.481 1.651 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.546 2.871 2.184 1.00 0.00 H new ATOM 405 N THR A 27 0.664 4.711 -2.650 1.00 0.00 N ATOM 406 CA THR A 27 0.002 5.897 -3.254 1.00 0.00 C ATOM 407 C THR A 27 0.680 7.188 -2.784 1.00 0.00 C ATOM 408 O THR A 27 1.577 7.175 -1.964 1.00 0.00 O ATOM 409 CB THR A 27 -1.475 5.919 -2.875 1.00 0.00 C ATOM 410 OG1 THR A 27 -2.075 7.050 -3.470 1.00 0.00 O ATOM 411 CG2 THR A 27 -1.630 5.992 -1.356 1.00 0.00 C ATOM 0 H THR A 27 0.086 4.161 -2.014 1.00 0.00 H new ATOM 0 HA THR A 27 0.093 5.830 -4.338 1.00 0.00 H new ATOM 0 HB THR A 27 -1.958 5.008 -3.228 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.026 7.077 -3.236 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.689 6.007 -1.099 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.158 5.122 -0.900 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.153 6.899 -0.985 1.00 0.00 H new ATOM 419 N ASP A 28 0.265 8.302 -3.327 1.00 0.00 N ATOM 420 CA ASP A 28 0.881 9.613 -2.960 1.00 0.00 C ATOM 421 C ASP A 28 1.017 9.726 -1.412 1.00 0.00 C ATOM 422 O ASP A 28 0.199 9.182 -0.697 1.00 0.00 O ATOM 423 CB ASP A 28 -0.023 10.745 -3.514 1.00 0.00 C ATOM 424 CG ASP A 28 0.657 11.466 -4.689 1.00 0.00 C ATOM 425 OD1 ASP A 28 1.858 11.671 -4.623 1.00 0.00 O ATOM 426 OD2 ASP A 28 -0.040 11.802 -5.632 1.00 0.00 O ATOM 0 H ASP A 28 -0.483 8.361 -4.017 1.00 0.00 H new ATOM 0 HA ASP A 28 1.879 9.695 -3.390 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.976 10.328 -3.841 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.243 11.460 -2.722 1.00 0.00 H new ATOM 431 N PRO A 29 2.041 10.430 -0.930 1.00 0.00 N ATOM 432 CA PRO A 29 2.266 10.610 0.528 1.00 0.00 C ATOM 433 C PRO A 29 1.311 11.671 1.106 1.00 0.00 C ATOM 434 O PRO A 29 1.296 11.917 2.296 1.00 0.00 O ATOM 435 CB PRO A 29 3.713 11.132 0.613 1.00 0.00 C ATOM 436 CG PRO A 29 4.028 11.755 -0.765 1.00 0.00 C ATOM 437 CD PRO A 29 3.068 11.097 -1.773 1.00 0.00 C ATOM 0 HA PRO A 29 2.096 9.690 1.087 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.814 11.872 1.407 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.406 10.322 0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.887 12.836 -0.743 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.066 11.575 -1.044 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.618 11.838 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.589 10.379 -2.406 1.00 0.00 H new ATOM 518 N ARG A 36 -6.538 7.794 -4.720 1.00 0.00 N ATOM 519 CA ARG A 36 -7.727 7.047 -4.225 1.00 0.00 C ATOM 520 C ARG A 36 -7.992 5.864 -5.159 1.00 0.00 C ATOM 521 O ARG A 36 -8.922 5.107 -4.971 1.00 0.00 O ATOM 522 CB ARG A 36 -8.949 7.980 -4.189 1.00 0.00 C ATOM 523 CG ARG A 36 -8.834 9.008 -5.324 1.00 0.00 C ATOM 524 CD ARG A 36 -10.183 9.712 -5.566 1.00 0.00 C ATOM 525 NE ARG A 36 -10.273 10.143 -6.999 1.00 0.00 N ATOM 526 CZ ARG A 36 -9.311 10.825 -7.567 1.00 0.00 C ATOM 527 NH1 ARG A 36 -8.338 11.320 -6.853 1.00 0.00 N ATOM 528 NH2 ARG A 36 -9.357 11.062 -8.849 1.00 0.00 N ATOM 0 HA ARG A 36 -7.541 6.679 -3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.866 7.401 -4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.005 8.488 -3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.073 9.747 -5.075 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.509 8.512 -6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.005 9.038 -5.326 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.277 10.576 -4.909 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.101 9.900 -7.543 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.322 11.177 -5.843 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.593 11.850 -7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.140 10.716 -9.404 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.610 11.593 -9.297 1.00 0.00 H new ATOM 542 N GLY A 37 -7.180 5.700 -6.166 1.00 0.00 N ATOM 543 CA GLY A 37 -7.387 4.571 -7.108 1.00 0.00 C ATOM 544 C GLY A 37 -6.884 3.269 -6.481 1.00 0.00 C ATOM 545 O GLY A 37 -7.309 2.199 -6.861 1.00 0.00 O ATOM 0 H GLY A 37 -6.382 6.300 -6.375 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.445 4.481 -7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.858 4.763 -8.041 1.00 0.00 H new ATOM 549 N ILE A 38 -5.970 3.341 -5.534 1.00 0.00 N ATOM 550 CA ILE A 38 -5.443 2.086 -4.895 1.00 0.00 C ATOM 551 C ILE A 38 -6.094 1.872 -3.515 1.00 0.00 C ATOM 552 O ILE A 38 -6.647 0.826 -3.238 1.00 0.00 O ATOM 553 CB ILE A 38 -3.881 2.169 -4.788 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.217 0.820 -5.169 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.397 2.577 -3.382 1.00 0.00 C ATOM 556 CD1 ILE A 38 -3.979 -0.387 -4.591 1.00 0.00 C ATOM 0 H ILE A 38 -5.569 4.209 -5.179 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.699 1.226 -5.514 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.581 2.945 -5.493 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.172 0.733 -6.255 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.190 0.807 -4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.308 2.618 -3.370 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.799 3.558 -3.129 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.741 1.844 -2.652 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.477 -1.309 -4.884 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.002 -0.316 -3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.999 -0.391 -4.976 1.00 0.00 H new ATOM 568 N VAL A 39 -5.984 2.830 -2.634 1.00 0.00 N ATOM 569 CA VAL A 39 -6.540 2.651 -1.262 1.00 0.00 C ATOM 570 C VAL A 39 -8.055 2.450 -1.295 1.00 0.00 C ATOM 571 O VAL A 39 -8.550 1.414 -0.912 1.00 0.00 O ATOM 572 CB VAL A 39 -6.206 3.880 -0.406 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.386 3.530 1.074 1.00 0.00 C ATOM 574 CG2 VAL A 39 -4.752 4.317 -0.662 1.00 0.00 C ATOM 0 H VAL A 39 -5.533 3.729 -2.805 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.088 1.759 -0.828 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.875 4.699 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.150 4.401 1.685 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.418 3.230 1.254 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.718 2.710 1.338 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.522 5.190 -0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.076 3.503 -0.401 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.628 4.568 -1.715 1.00 0.00 H new ATOM 584 N GLU A 40 -8.800 3.427 -1.725 1.00 0.00 N ATOM 585 CA GLU A 40 -10.284 3.270 -1.745 1.00 0.00 C ATOM 586 C GLU A 40 -10.678 2.021 -2.537 1.00 0.00 C ATOM 587 O GLU A 40 -11.479 1.223 -2.094 1.00 0.00 O ATOM 588 CB GLU A 40 -10.922 4.497 -2.392 1.00 0.00 C ATOM 589 CG GLU A 40 -10.508 5.756 -1.628 1.00 0.00 C ATOM 590 CD GLU A 40 -11.387 6.932 -2.063 1.00 0.00 C ATOM 591 OE1 GLU A 40 -12.511 6.688 -2.469 1.00 0.00 O ATOM 592 OE2 GLU A 40 -10.920 8.056 -1.983 1.00 0.00 O ATOM 0 H GLU A 40 -8.451 4.324 -2.062 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.637 3.167 -0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.611 4.574 -3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.008 4.399 -2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.607 5.592 -0.555 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.459 5.982 -1.820 1.00 0.00 H new ATOM 599 N GLN A 41 -10.136 1.853 -3.711 1.00 0.00 N ATOM 600 CA GLN A 41 -10.496 0.664 -4.537 1.00 0.00 C ATOM 601 C GLN A 41 -10.474 -0.606 -3.684 1.00 0.00 C ATOM 602 O GLN A 41 -11.453 -1.319 -3.590 1.00 0.00 O ATOM 603 CB GLN A 41 -9.492 0.519 -5.686 1.00 0.00 C ATOM 604 CG GLN A 41 -10.022 -0.492 -6.706 1.00 0.00 C ATOM 605 CD GLN A 41 -9.118 -0.503 -7.931 1.00 0.00 C ATOM 606 OE1 GLN A 41 -7.912 -0.415 -7.818 1.00 0.00 O ATOM 607 NE2 GLN A 41 -9.661 -0.605 -9.109 1.00 0.00 N ATOM 0 H GLN A 41 -9.459 2.487 -4.135 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.501 0.805 -4.936 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -9.331 1.484 -6.166 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.527 0.190 -5.300 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -10.061 -1.486 -6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -11.040 -0.232 -6.995 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -10.674 -0.679 -9.199 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -9.073 -0.611 -9.943 1.00 0.00 H new ATOM 616 N CYS A 42 -9.359 -0.911 -3.086 1.00 0.00 N ATOM 617 CA CYS A 42 -9.264 -2.153 -2.266 1.00 0.00 C ATOM 618 C CYS A 42 -9.757 -1.919 -0.830 1.00 0.00 C ATOM 619 O CYS A 42 -10.209 -2.836 -0.173 1.00 0.00 O ATOM 620 CB CYS A 42 -7.809 -2.612 -2.245 1.00 0.00 C ATOM 621 SG CYS A 42 -7.252 -2.892 -3.941 1.00 0.00 S ATOM 0 H CYS A 42 -8.506 -0.354 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.900 -2.918 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.184 -1.860 -1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.712 -3.528 -1.661 1.00 0.00 H new ATOM 626 N CYS A 43 -9.674 -0.715 -0.328 1.00 0.00 N ATOM 627 CA CYS A 43 -10.141 -0.463 1.072 1.00 0.00 C ATOM 628 C CYS A 43 -11.653 -0.242 1.076 1.00 0.00 C ATOM 629 O CYS A 43 -12.380 -0.877 1.814 1.00 0.00 O ATOM 630 CB CYS A 43 -9.438 0.772 1.649 1.00 0.00 C ATOM 631 SG CYS A 43 -9.919 0.988 3.383 1.00 0.00 S ATOM 0 H CYS A 43 -9.307 0.100 -0.820 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.898 -1.329 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.357 0.657 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.706 1.658 1.073 1.00 0.00 H new ATOM 636 N HIS A 44 -12.134 0.653 0.259 1.00 0.00 N ATOM 637 CA HIS A 44 -13.600 0.908 0.224 1.00 0.00 C ATOM 638 C HIS A 44 -14.310 -0.285 -0.416 1.00 0.00 C ATOM 639 O HIS A 44 -15.466 -0.544 -0.145 1.00 0.00 O ATOM 640 CB HIS A 44 -13.885 2.170 -0.593 1.00 0.00 C ATOM 641 CG HIS A 44 -15.336 2.538 -0.448 1.00 0.00 C ATOM 642 ND1 HIS A 44 -16.481 1.981 -0.964 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -15.754 3.616 0.323 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -17.585 2.699 -0.521 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -17.098 3.672 0.249 1.00 0.00 N flip ATOM 0 H HIS A 44 -11.577 1.217 -0.384 1.00 0.00 H new ATOM 0 HA HIS A 44 -13.966 1.047 1.241 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -13.254 2.990 -0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -13.644 2.000 -1.642 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -15.117 4.287 0.880 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -18.623 2.508 -0.753 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -17.671 4.371 0.722 1.00 0.00 H new ATOM 653 N SER A 45 -13.629 -1.015 -1.267 1.00 0.00 N ATOM 654 CA SER A 45 -14.267 -2.198 -1.931 1.00 0.00 C ATOM 655 C SER A 45 -13.286 -3.377 -1.939 1.00 0.00 C ATOM 656 O SER A 45 -12.095 -3.214 -1.768 1.00 0.00 O ATOM 657 CB SER A 45 -14.656 -1.825 -3.372 1.00 0.00 C ATOM 658 OG SER A 45 -13.743 -0.855 -3.867 1.00 0.00 O ATOM 0 H SER A 45 -12.659 -0.843 -1.531 1.00 0.00 H new ATOM 0 HA SER A 45 -15.162 -2.488 -1.381 1.00 0.00 H new ATOM 0 HB2 SER A 45 -14.642 -2.712 -4.006 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.672 -1.431 -3.397 1.00 0.00 H new ATOM 0 HG SER A 45 -12.881 -1.282 -4.053 1.00 0.00 H new ATOM 664 N ILE A 46 -13.792 -4.564 -2.140 1.00 0.00 N ATOM 665 CA ILE A 46 -12.919 -5.769 -2.165 1.00 0.00 C ATOM 666 C ILE A 46 -12.305 -5.921 -3.562 1.00 0.00 C ATOM 667 O ILE A 46 -12.939 -6.412 -4.475 1.00 0.00 O ATOM 668 CB ILE A 46 -13.774 -7.000 -1.845 1.00 0.00 C ATOM 669 CG1 ILE A 46 -14.738 -6.680 -0.694 1.00 0.00 C ATOM 670 CG2 ILE A 46 -12.881 -8.170 -1.443 1.00 0.00 C ATOM 671 CD1 ILE A 46 -13.957 -6.185 0.528 1.00 0.00 C ATOM 0 H ILE A 46 -14.784 -4.750 -2.289 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.121 -5.670 -1.430 1.00 0.00 H new ATOM 0 HB ILE A 46 -14.343 -7.271 -2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -15.453 -5.921 -1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -15.312 -7.569 -0.432 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -13.499 -9.039 -1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.204 -8.409 -2.263 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.301 -7.899 -0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -14.652 -5.961 1.338 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -13.259 -6.958 0.851 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -13.404 -5.283 0.265 1.00 0.00 H new ATOM 683 N CYS A 47 -11.078 -5.505 -3.740 1.00 0.00 N ATOM 684 CA CYS A 47 -10.432 -5.630 -5.082 1.00 0.00 C ATOM 685 C CYS A 47 -9.665 -6.950 -5.165 1.00 0.00 C ATOM 686 O CYS A 47 -9.320 -7.544 -4.163 1.00 0.00 O ATOM 687 CB CYS A 47 -9.458 -4.463 -5.299 1.00 0.00 C ATOM 688 SG CYS A 47 -7.930 -4.745 -4.364 1.00 0.00 S ATOM 0 H CYS A 47 -10.496 -5.085 -3.016 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.203 -5.608 -5.852 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.231 -4.361 -6.360 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.921 -3.529 -4.981 1.00 0.00 H new ATOM 693 N SER A 48 -9.383 -7.405 -6.356 1.00 0.00 N ATOM 694 CA SER A 48 -8.622 -8.679 -6.514 1.00 0.00 C ATOM 695 C SER A 48 -7.131 -8.349 -6.632 1.00 0.00 C ATOM 696 O SER A 48 -6.750 -7.212 -6.829 1.00 0.00 O ATOM 697 CB SER A 48 -9.104 -9.414 -7.778 1.00 0.00 C ATOM 698 OG SER A 48 -10.446 -9.037 -8.054 1.00 0.00 O ATOM 0 H SER A 48 -9.647 -6.948 -7.229 1.00 0.00 H new ATOM 0 HA SER A 48 -8.786 -9.324 -5.651 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.463 -9.167 -8.624 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.039 -10.492 -7.633 1.00 0.00 H new ATOM 0 HG SER A 48 -10.757 -9.501 -8.859 1.00 0.00 H new ATOM 704 N LEU A 49 -6.289 -9.333 -6.523 1.00 0.00 N ATOM 705 CA LEU A 49 -4.829 -9.080 -6.639 1.00 0.00 C ATOM 706 C LEU A 49 -4.557 -8.462 -8.004 1.00 0.00 C ATOM 707 O LEU A 49 -3.671 -7.649 -8.177 1.00 0.00 O ATOM 708 CB LEU A 49 -4.069 -10.404 -6.520 1.00 0.00 C ATOM 709 CG LEU A 49 -4.528 -11.179 -5.272 1.00 0.00 C ATOM 710 CD1 LEU A 49 -3.530 -12.297 -4.963 1.00 0.00 C ATOM 711 CD2 LEU A 49 -4.588 -10.251 -4.060 1.00 0.00 C ATOM 0 H LEU A 49 -6.549 -10.305 -6.358 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.500 -8.407 -5.847 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -4.236 -11.008 -7.412 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.998 -10.211 -6.462 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.517 -11.592 -5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.858 -12.844 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.474 -12.979 -5.811 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.546 -11.866 -4.778 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.914 -10.815 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.599 -9.832 -3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.293 -9.443 -4.255 1.00 0.00 H new ATOM 723 N TYR A 50 -5.334 -8.848 -8.970 1.00 0.00 N ATOM 724 CA TYR A 50 -5.184 -8.320 -10.339 1.00 0.00 C ATOM 725 C TYR A 50 -4.985 -6.811 -10.300 1.00 0.00 C ATOM 726 O TYR A 50 -4.010 -6.282 -10.798 1.00 0.00 O ATOM 727 CB TYR A 50 -6.476 -8.646 -11.087 1.00 0.00 C ATOM 728 CG TYR A 50 -6.206 -8.700 -12.551 1.00 0.00 C ATOM 729 CD1 TYR A 50 -5.686 -9.863 -13.090 1.00 0.00 C ATOM 730 CD2 TYR A 50 -6.475 -7.597 -13.354 1.00 0.00 C ATOM 731 CE1 TYR A 50 -5.426 -9.940 -14.461 1.00 0.00 C ATOM 732 CE2 TYR A 50 -6.221 -7.661 -14.727 1.00 0.00 C ATOM 733 CZ TYR A 50 -5.695 -8.837 -15.285 1.00 0.00 C ATOM 734 OH TYR A 50 -5.441 -8.906 -16.640 1.00 0.00 O ATOM 0 H TYR A 50 -6.087 -9.527 -8.860 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.319 -8.765 -10.831 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.875 -9.601 -10.745 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.232 -7.890 -10.874 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.481 -10.710 -12.452 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.878 -6.695 -12.919 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.019 -10.846 -14.885 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.429 -6.808 -15.357 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.685 -8.056 -17.062 1.00 0.00 H new ATOM 744 N GLN A 51 -5.911 -6.122 -9.716 1.00 0.00 N ATOM 745 CA GLN A 51 -5.794 -4.642 -9.643 1.00 0.00 C ATOM 746 C GLN A 51 -4.542 -4.285 -8.862 1.00 0.00 C ATOM 747 O GLN A 51 -3.795 -3.402 -9.236 1.00 0.00 O ATOM 748 CB GLN A 51 -7.020 -4.053 -8.949 1.00 0.00 C ATOM 749 CG GLN A 51 -8.291 -4.699 -9.517 1.00 0.00 C ATOM 750 CD GLN A 51 -9.499 -3.805 -9.224 1.00 0.00 C ATOM 751 OE1 GLN A 51 -9.515 -3.079 -8.251 1.00 0.00 O ATOM 752 NE2 GLN A 51 -10.514 -3.821 -10.041 1.00 0.00 N ATOM 0 H GLN A 51 -6.747 -6.515 -9.284 1.00 0.00 H new ATOM 0 HA GLN A 51 -5.732 -4.231 -10.651 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.961 -4.226 -7.874 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.051 -2.974 -9.097 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.187 -4.845 -10.592 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.439 -5.684 -9.074 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.501 -4.431 -10.859 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -11.321 -3.224 -9.863 1.00 0.00 H new ATOM 761 N LEU A 52 -4.290 -4.973 -7.788 1.00 0.00 N ATOM 762 CA LEU A 52 -3.070 -4.671 -7.010 1.00 0.00 C ATOM 763 C LEU A 52 -1.872 -4.913 -7.912 1.00 0.00 C ATOM 764 O LEU A 52 -0.854 -4.256 -7.818 1.00 0.00 O ATOM 765 CB LEU A 52 -2.999 -5.578 -5.787 1.00 0.00 C ATOM 766 CG LEU A 52 -4.173 -5.276 -4.845 1.00 0.00 C ATOM 767 CD1 LEU A 52 -4.051 -6.164 -3.621 1.00 0.00 C ATOM 768 CD2 LEU A 52 -4.146 -3.804 -4.400 1.00 0.00 C ATOM 0 H LEU A 52 -4.873 -5.725 -7.420 1.00 0.00 H new ATOM 0 HA LEU A 52 -3.081 -3.636 -6.667 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.029 -6.623 -6.096 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.054 -5.426 -5.265 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.110 -5.466 -5.369 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.878 -5.962 -2.941 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.079 -7.210 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.107 -5.959 -3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.986 -3.610 -3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.212 -3.599 -3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.221 -3.158 -5.275 1.00 0.00 H new ATOM 780 N GLU A 53 -2.001 -5.854 -8.800 1.00 0.00 N ATOM 781 CA GLU A 53 -0.898 -6.163 -9.741 1.00 0.00 C ATOM 782 C GLU A 53 -0.781 -4.998 -10.730 1.00 0.00 C ATOM 783 O GLU A 53 0.148 -4.911 -11.507 1.00 0.00 O ATOM 784 CB GLU A 53 -1.228 -7.493 -10.471 1.00 0.00 C ATOM 785 CG GLU A 53 -0.035 -8.472 -10.425 1.00 0.00 C ATOM 786 CD GLU A 53 -0.112 -9.446 -11.605 1.00 0.00 C ATOM 787 OE1 GLU A 53 -0.980 -10.304 -11.584 1.00 0.00 O ATOM 788 OE2 GLU A 53 0.697 -9.317 -12.509 1.00 0.00 O ATOM 0 H GLU A 53 -2.836 -6.429 -8.914 1.00 0.00 H new ATOM 0 HA GLU A 53 0.053 -6.284 -9.222 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.099 -7.957 -10.009 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.490 -7.285 -11.508 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.903 -7.918 -10.461 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.043 -9.024 -9.485 1.00 0.00 H new ATOM 795 N ASN A 54 -1.734 -4.109 -10.697 1.00 0.00 N ATOM 796 CA ASN A 54 -1.717 -2.943 -11.621 1.00 0.00 C ATOM 797 C ASN A 54 -0.709 -1.904 -11.122 1.00 0.00 C ATOM 798 O ASN A 54 -0.158 -1.143 -11.893 1.00 0.00 O ATOM 799 CB ASN A 54 -3.126 -2.327 -11.660 1.00 0.00 C ATOM 800 CG ASN A 54 -3.322 -1.537 -12.955 1.00 0.00 C ATOM 801 OD1 ASN A 54 -2.378 -1.015 -13.514 1.00 0.00 O ATOM 802 ND2 ASN A 54 -4.522 -1.429 -13.455 1.00 0.00 N ATOM 0 H ASN A 54 -2.532 -4.142 -10.062 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.425 -3.263 -12.621 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -3.877 -3.114 -11.588 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.268 -1.672 -10.801 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.670 -0.905 -14.318 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.312 -1.868 -12.983 1.00 0.00 H new ATOM 809 N TYR A 55 -0.469 -1.864 -9.836 1.00 0.00 N ATOM 810 CA TYR A 55 0.496 -0.870 -9.273 1.00 0.00 C ATOM 811 C TYR A 55 1.828 -1.554 -8.962 1.00 0.00 C ATOM 812 O TYR A 55 2.719 -0.958 -8.390 1.00 0.00 O ATOM 813 CB TYR A 55 -0.088 -0.286 -7.987 1.00 0.00 C ATOM 814 CG TYR A 55 -1.544 0.023 -8.205 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.491 -0.984 -8.047 1.00 0.00 C ATOM 816 CD2 TYR A 55 -1.940 1.309 -8.571 1.00 0.00 C ATOM 817 CE1 TYR A 55 -3.852 -0.711 -8.253 1.00 0.00 C ATOM 818 CE2 TYR A 55 -3.296 1.589 -8.780 1.00 0.00 C ATOM 819 CZ TYR A 55 -4.253 0.579 -8.620 1.00 0.00 C ATOM 820 OH TYR A 55 -5.589 0.854 -8.826 1.00 0.00 O ATOM 0 H TYR A 55 -0.902 -2.480 -9.148 1.00 0.00 H new ATOM 0 HA TYR A 55 0.666 -0.076 -10.000 1.00 0.00 H new ATOM 0 HB2 TYR A 55 0.028 -0.994 -7.166 1.00 0.00 H new ATOM 0 HB3 TYR A 55 0.451 0.619 -7.706 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.178 -1.978 -7.765 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.202 2.088 -8.693 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.587 -1.493 -8.129 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.604 2.584 -9.065 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.136 0.215 -8.324 1.00 0.00 H new ATOM 830 N CYS A 56 1.978 -2.798 -9.327 1.00 0.00 N ATOM 831 CA CYS A 56 3.262 -3.495 -9.039 1.00 0.00 C ATOM 832 C CYS A 56 4.314 -3.065 -10.062 1.00 0.00 C ATOM 833 O CYS A 56 4.311 -3.507 -11.194 1.00 0.00 O ATOM 834 CB CYS A 56 3.059 -5.007 -9.121 1.00 0.00 C ATOM 835 SG CYS A 56 2.118 -5.577 -7.681 1.00 0.00 S ATOM 0 H CYS A 56 1.273 -3.357 -9.808 1.00 0.00 H new ATOM 0 HA CYS A 56 3.598 -3.232 -8.036 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.529 -5.263 -10.038 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.024 -5.512 -9.159 1.00 0.00 H new ATOM 840 N ASN A 57 5.216 -2.206 -9.672 1.00 0.00 N ATOM 841 CA ASN A 57 6.269 -1.747 -10.619 1.00 0.00 C ATOM 842 C ASN A 57 5.618 -1.317 -11.936 1.00 0.00 C ATOM 843 O ASN A 57 5.183 -0.180 -12.014 1.00 0.00 O ATOM 844 CB ASN A 57 7.250 -2.890 -10.883 1.00 0.00 C ATOM 845 CG ASN A 57 8.355 -2.408 -11.824 1.00 0.00 C ATOM 846 OD1 ASN A 57 8.148 -1.508 -12.614 1.00 0.00 O ATOM 847 ND2 ASN A 57 9.531 -2.973 -11.774 1.00 0.00 N ATOM 848 OXT ASN A 57 5.564 -2.132 -12.842 1.00 0.00 O ATOM 0 H ASN A 57 5.268 -1.802 -8.737 1.00 0.00 H new ATOM 0 HA ASN A 57 6.805 -0.902 -10.186 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.683 -3.236 -9.944 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.726 -3.738 -11.324 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.275 -2.659 -12.397 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.706 -3.728 -11.111 1.00 0.00 H new