USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 21 CYS SG : rot -104:sc= -1.27 USER MOD Set 1.2: A 25 CYS SG : rot 131:sc= 0.734 USER MOD Set 1.3: A 48 CYS SG : rot -72:sc= 1.7 USER MOD Set 1.4: A 50 ASN : amide:sc= -0.0222 K(o=1.2,f=0.34) USER MOD Set 1.5: A 51 CYS SG : rot 35:sc= 0.0116 USER MOD Set 2.1: A 3 CYS SG : rot -129:sc= -1.7! USER MOD Set 2.2: A 8 CYS SG : rot 123:sc= 1.2 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -1.07 K(o=-7.3,f=-11) USER MOD Set 2.4: A 33 CYS SG : rot 171:sc= -5.69! USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 9 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.43) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.694 K(o=-0.69,f=0.45) USER MOD Single : A 31 GLN : amide:sc= -2.4! C(o=-2.4!,f=-7.3!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0254 USER MOD Single : A 40 MET CE :methyl 169:sc= -2.75! (180deg=-3.07!) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.0432 USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.581 6.724 1.220 1.00 0.00 N ATOM 12 CA VAL A 2 -9.468 6.865 0.298 1.00 0.00 C ATOM 13 C VAL A 2 -8.191 6.682 1.104 1.00 0.00 C ATOM 14 O VAL A 2 -8.105 7.176 2.225 1.00 0.00 O ATOM 15 CB VAL A 2 -9.463 8.283 -0.372 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.330 8.416 -1.393 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.802 8.578 -1.030 1.00 0.00 C ATOM 0 HA VAL A 2 -9.550 6.124 -0.497 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.294 9.015 0.418 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.356 9.411 -1.838 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.372 8.266 -0.895 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.454 7.666 -2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.773 9.567 -1.487 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.003 7.830 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.591 8.549 -0.278 1.00 0.00 H new ATOM 27 N CYS A 3 -7.224 5.950 0.580 1.00 0.00 N ATOM 28 CA CYS A 3 -6.006 5.728 1.335 1.00 0.00 C ATOM 29 C CYS A 3 -4.924 6.688 0.819 1.00 0.00 C ATOM 30 O CYS A 3 -5.206 7.562 -0.018 1.00 0.00 O ATOM 31 CB CYS A 3 -5.517 4.255 1.209 1.00 0.00 C ATOM 32 SG CYS A 3 -4.312 3.960 -0.110 1.00 0.00 S ATOM 0 H CYS A 3 -7.255 5.510 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.207 5.917 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.076 3.952 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.382 3.614 1.040 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.704 2.958 -0.839 1.00 0.00 H new ATOM 37 N ALA A 4 -3.700 6.523 1.285 1.00 0.00 N ATOM 38 CA ALA A 4 -2.618 7.358 0.845 1.00 0.00 C ATOM 39 C ALA A 4 -1.990 6.732 -0.397 1.00 0.00 C ATOM 40 O ALA A 4 -1.590 5.588 -0.365 1.00 0.00 O ATOM 41 CB ALA A 4 -1.571 7.485 1.952 1.00 0.00 C ATOM 0 H ALA A 4 -3.438 5.814 1.970 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.993 8.353 0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.754 8.120 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.029 7.928 2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.183 6.497 2.201 1.00 0.00 H new ATOM 47 N ALA A 5 -2.016 7.457 -1.504 1.00 0.00 N ATOM 48 CA ALA A 5 -1.328 7.082 -2.753 1.00 0.00 C ATOM 49 C ALA A 5 -1.552 8.179 -3.755 1.00 0.00 C ATOM 50 O ALA A 5 -2.625 8.794 -3.744 1.00 0.00 O ATOM 51 CB ALA A 5 -1.874 5.766 -3.341 1.00 0.00 C ATOM 0 H ALA A 5 -2.522 8.340 -1.572 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.270 6.939 -2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.338 5.528 -4.260 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.734 4.960 -2.621 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.936 5.878 -3.559 1.00 0.00 H new ATOM 57 N GLN A 6 -0.536 8.466 -4.592 1.00 0.00 N ATOM 58 CA GLN A 6 -0.665 9.456 -5.693 1.00 0.00 C ATOM 59 C GLN A 6 -1.957 9.218 -6.500 1.00 0.00 C ATOM 60 O GLN A 6 -2.649 10.162 -6.871 1.00 0.00 O ATOM 61 CB GLN A 6 0.559 9.371 -6.638 1.00 0.00 C ATOM 62 CG GLN A 6 1.890 9.621 -5.974 1.00 0.00 C ATOM 63 CD GLN A 6 3.037 9.564 -6.972 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.411 10.571 -7.546 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.581 8.384 -7.189 1.00 0.00 N ATOM 0 H GLN A 6 0.384 8.030 -4.531 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.709 10.450 -5.247 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.578 8.382 -7.097 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.429 10.094 -7.443 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.877 10.597 -5.490 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.051 8.879 -5.192 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.239 7.565 -6.687 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.345 8.290 -7.859 1.00 0.00 H new ATOM 74 N ASN A 7 -2.254 7.968 -6.742 1.00 0.00 N ATOM 75 CA ASN A 7 -3.496 7.586 -7.378 1.00 0.00 C ATOM 76 C ASN A 7 -4.090 6.388 -6.679 1.00 0.00 C ATOM 77 O ASN A 7 -3.640 5.261 -6.863 1.00 0.00 O ATOM 78 CB ASN A 7 -3.324 7.313 -8.877 1.00 0.00 C ATOM 79 CG ASN A 7 -4.637 6.908 -9.551 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.719 7.300 -9.118 1.00 0.00 O ATOM 81 ND2 ASN A 7 -4.543 6.143 -10.621 1.00 0.00 N ATOM 0 H ASN A 7 -1.646 7.184 -6.506 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.182 8.428 -7.289 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.929 8.205 -9.363 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.588 6.522 -9.017 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.386 5.857 -11.119 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.627 5.837 -10.951 1.00 0.00 H new ATOM 88 N CYS A 8 -5.086 6.618 -5.856 1.00 0.00 N ATOM 89 CA CYS A 8 -5.698 5.550 -5.164 1.00 0.00 C ATOM 90 C CYS A 8 -6.944 5.082 -5.888 1.00 0.00 C ATOM 91 O CYS A 8 -7.913 5.823 -6.027 1.00 0.00 O ATOM 92 CB CYS A 8 -5.993 5.868 -3.697 1.00 0.00 C ATOM 93 SG CYS A 8 -6.797 4.482 -2.822 1.00 0.00 S ATOM 0 H CYS A 8 -5.477 7.540 -5.661 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.974 4.735 -5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.062 6.121 -3.190 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.634 6.748 -3.642 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.079 4.143 -1.793 1.00 0.00 H new ATOM 98 N GLN A 9 -6.902 3.835 -6.318 1.00 0.00 N ATOM 99 CA GLN A 9 -7.984 3.185 -7.062 1.00 0.00 C ATOM 100 C GLN A 9 -9.152 2.791 -6.129 1.00 0.00 C ATOM 101 O GLN A 9 -10.171 2.305 -6.576 1.00 0.00 O ATOM 102 CB GLN A 9 -7.415 1.930 -7.728 1.00 0.00 C ATOM 103 CG GLN A 9 -6.215 2.197 -8.626 1.00 0.00 C ATOM 104 CD GLN A 9 -5.609 0.934 -9.199 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.291 -0.056 -9.436 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.314 0.954 -9.394 1.00 0.00 N ATOM 0 H GLN A 9 -6.100 3.225 -6.160 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.374 3.880 -7.806 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.126 1.219 -6.954 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.200 1.457 -8.318 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.519 2.850 -9.444 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.455 2.732 -8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.780 1.797 -9.185 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.840 0.126 -9.755 1.00 0.00 H new ATOM 115 N ARG A 10 -8.943 2.996 -4.825 1.00 0.00 N ATOM 116 CA ARG A 10 -9.928 2.667 -3.763 1.00 0.00 C ATOM 117 C ARG A 10 -10.424 1.174 -3.773 1.00 0.00 C ATOM 118 O ARG A 10 -11.569 0.926 -3.448 1.00 0.00 O ATOM 119 CB ARG A 10 -11.144 3.613 -3.859 1.00 0.00 C ATOM 120 CG ARG A 10 -10.805 5.099 -3.754 1.00 0.00 C ATOM 121 CD ARG A 10 -12.060 5.964 -3.809 1.00 0.00 C ATOM 122 NE ARG A 10 -12.925 5.768 -2.624 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.220 6.133 -2.536 1.00 0.00 C ATOM 124 NH1 ARG A 10 -14.859 6.625 -3.600 1.00 0.00 N ATOM 125 NH2 ARG A 10 -14.883 5.954 -1.391 1.00 0.00 N ATOM 0 H ARG A 10 -8.079 3.399 -4.462 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.399 2.805 -2.820 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.651 3.436 -4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.849 3.358 -3.068 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.273 5.287 -2.821 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.133 5.378 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.773 7.013 -3.878 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.623 5.727 -4.712 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.508 5.321 -1.808 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.367 6.727 -4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.839 6.899 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.410 5.542 -0.587 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.863 6.229 -1.321 1.00 0.00 H new ATOM 139 N PRO A 11 -9.550 0.145 -4.061 1.00 0.00 N ATOM 140 CA PRO A 11 -10.016 -1.255 -4.144 1.00 0.00 C ATOM 141 C PRO A 11 -10.406 -1.815 -2.781 1.00 0.00 C ATOM 142 O PRO A 11 -9.707 -1.573 -1.767 1.00 0.00 O ATOM 143 CB PRO A 11 -8.799 -2.028 -4.681 1.00 0.00 C ATOM 144 CG PRO A 11 -7.848 -0.975 -5.144 1.00 0.00 C ATOM 145 CD PRO A 11 -8.111 0.227 -4.292 1.00 0.00 C ATOM 0 HA PRO A 11 -10.904 -1.336 -4.772 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.352 -2.650 -3.905 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.082 -2.692 -5.498 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.816 -1.309 -5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.003 -0.747 -6.198 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.548 0.194 -3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.834 1.151 -4.799 1.00 0.00 H new ATOM 153 N CYS A 12 -11.491 -2.561 -2.754 1.00 0.00 N ATOM 154 CA CYS A 12 -11.982 -3.172 -1.551 1.00 0.00 C ATOM 155 C CYS A 12 -12.477 -4.581 -1.841 1.00 0.00 C ATOM 156 O CYS A 12 -13.380 -4.771 -2.652 1.00 0.00 O ATOM 157 CB CYS A 12 -13.112 -2.327 -0.947 1.00 0.00 C ATOM 158 SG CYS A 12 -13.797 -2.978 0.588 1.00 0.00 S ATOM 0 H CYS A 12 -12.058 -2.758 -3.579 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.166 -3.229 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.737 -1.320 -0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -13.914 -2.240 -1.680 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.739 -2.189 1.012 1.00 0.00 H new ATOM 164 N LYS A 13 -11.848 -5.546 -1.200 1.00 0.00 N ATOM 165 CA LYS A 13 -12.217 -6.943 -1.270 1.00 0.00 C ATOM 166 C LYS A 13 -11.958 -7.560 0.070 1.00 0.00 C ATOM 167 O LYS A 13 -11.406 -6.900 0.954 1.00 0.00 O ATOM 168 CB LYS A 13 -11.396 -7.721 -2.318 1.00 0.00 C ATOM 169 CG LYS A 13 -11.587 -7.316 -3.769 1.00 0.00 C ATOM 170 CD LYS A 13 -10.843 -8.295 -4.676 1.00 0.00 C ATOM 171 CE LYS A 13 -11.096 -8.036 -6.151 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.469 -9.080 -7.002 1.00 0.00 N ATOM 0 H LYS A 13 -11.042 -5.373 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.267 -6.997 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.340 -7.614 -2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.640 -8.779 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.648 -7.308 -4.018 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.215 -6.304 -3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.773 -8.227 -4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.148 -9.313 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.170 -8.009 -6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.700 -7.057 -6.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.661 -8.873 -8.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.442 -9.088 -6.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.865 -10.010 -6.759 1.00 0.00 H new ATOM 186 N ASP A 14 -12.346 -8.804 0.237 1.00 0.00 N ATOM 187 CA ASP A 14 -12.057 -9.515 1.458 1.00 0.00 C ATOM 188 C ASP A 14 -10.590 -9.820 1.563 1.00 0.00 C ATOM 189 O ASP A 14 -9.896 -9.316 2.442 1.00 0.00 O ATOM 190 CB ASP A 14 -12.847 -10.824 1.561 1.00 0.00 C ATOM 191 CG ASP A 14 -14.320 -10.629 1.775 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.728 -10.388 2.935 1.00 0.00 O ATOM 193 OD2 ASP A 14 -15.089 -10.754 0.821 1.00 0.00 O ATOM 0 H ASP A 14 -12.862 -9.343 -0.458 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.358 -8.863 2.278 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.695 -11.401 0.649 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.445 -11.416 2.383 1.00 0.00 H new ATOM 198 N LYS A 15 -10.110 -10.654 0.684 1.00 0.00 N ATOM 199 CA LYS A 15 -8.728 -11.056 0.709 1.00 0.00 C ATOM 200 C LYS A 15 -7.887 -10.059 -0.091 1.00 0.00 C ATOM 201 O LYS A 15 -7.816 -10.145 -1.323 1.00 0.00 O ATOM 202 CB LYS A 15 -8.599 -12.459 0.084 1.00 0.00 C ATOM 203 CG LYS A 15 -7.334 -13.236 0.436 1.00 0.00 C ATOM 204 CD LYS A 15 -7.357 -13.645 1.905 1.00 0.00 C ATOM 205 CE LYS A 15 -6.201 -14.567 2.253 1.00 0.00 C ATOM 206 NZ LYS A 15 -6.264 -14.996 3.668 1.00 0.00 N ATOM 0 H LYS A 15 -10.660 -11.073 -0.066 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.372 -11.078 1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.462 -13.051 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.649 -12.358 -1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.256 -14.122 -0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.455 -12.624 0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.312 -12.754 2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.300 -14.144 2.128 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.223 -15.442 1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.256 -14.056 2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.462 -15.625 3.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.219 -14.161 4.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.155 -15.504 3.837 1.00 0.00 H new ATOM 220 N VAL A 16 -7.326 -9.076 0.598 1.00 0.00 N ATOM 221 CA VAL A 16 -6.438 -8.091 -0.018 1.00 0.00 C ATOM 222 C VAL A 16 -5.648 -7.306 1.047 1.00 0.00 C ATOM 223 O VAL A 16 -6.182 -6.471 1.766 1.00 0.00 O ATOM 224 CB VAL A 16 -7.164 -7.116 -1.019 1.00 0.00 C ATOM 225 CG1 VAL A 16 -8.254 -6.328 -0.344 1.00 0.00 C ATOM 226 CG2 VAL A 16 -6.157 -6.188 -1.672 1.00 0.00 C ATOM 0 H VAL A 16 -7.471 -8.936 1.598 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.735 -8.666 -0.621 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.636 -7.725 -1.790 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.729 -5.668 -1.070 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.997 -7.012 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.826 -5.732 0.462 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.672 -5.519 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.653 -5.600 -0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.421 -6.777 -2.219 1.00 0.00 H new ATOM 236 N ASP A 17 -4.412 -7.669 1.166 1.00 0.00 N ATOM 237 CA ASP A 17 -3.451 -7.064 2.100 1.00 0.00 C ATOM 238 C ASP A 17 -3.064 -5.621 1.724 1.00 0.00 C ATOM 239 O ASP A 17 -2.974 -5.255 0.529 1.00 0.00 O ATOM 240 CB ASP A 17 -2.201 -7.953 2.218 1.00 0.00 C ATOM 241 CG ASP A 17 -2.530 -9.353 2.717 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.934 -10.197 1.899 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.405 -9.607 3.945 1.00 0.00 O ATOM 0 H ASP A 17 -4.006 -8.419 0.607 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.946 -7.000 3.069 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.714 -8.022 1.245 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.489 -7.486 2.898 1.00 0.00 H new ATOM 248 N TRP A 18 -2.826 -4.824 2.752 1.00 0.00 N ATOM 249 CA TRP A 18 -2.489 -3.397 2.672 1.00 0.00 C ATOM 250 C TRP A 18 -1.071 -3.183 3.212 1.00 0.00 C ATOM 251 O TRP A 18 -0.559 -4.025 3.941 1.00 0.00 O ATOM 252 CB TRP A 18 -3.467 -2.581 3.525 1.00 0.00 C ATOM 253 CG TRP A 18 -4.905 -2.588 3.071 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.682 -3.669 2.804 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.744 -1.445 2.909 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.939 -3.277 2.434 1.00 0.00 N ATOM 257 CE2 TRP A 18 -7.019 -1.910 2.509 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.538 -0.073 3.054 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -8.088 -1.045 2.258 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.588 0.784 2.813 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.853 0.302 2.415 1.00 0.00 C ATOM 0 H TRP A 18 -2.862 -5.162 3.714 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.551 -3.074 1.633 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.428 -2.957 4.547 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.120 -1.548 3.552 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.353 -4.695 2.874 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.694 -3.900 2.149 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.572 0.310 3.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.055 -1.417 1.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.440 1.847 2.931 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.653 1.004 2.230 1.00 0.00 H new ATOM 272 N VAL A 19 -0.438 -2.062 2.867 1.00 0.00 N ATOM 273 CA VAL A 19 0.913 -1.782 3.318 1.00 0.00 C ATOM 274 C VAL A 19 0.986 -0.411 3.996 1.00 0.00 C ATOM 275 O VAL A 19 0.377 0.549 3.537 1.00 0.00 O ATOM 276 CB VAL A 19 1.972 -1.836 2.153 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.116 -3.237 1.592 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.614 -0.855 1.036 1.00 0.00 C ATOM 0 H VAL A 19 -0.844 -1.337 2.276 1.00 0.00 H new ATOM 0 HA VAL A 19 1.161 -2.567 4.032 1.00 0.00 H new ATOM 0 HB VAL A 19 2.931 -1.542 2.580 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.855 -3.234 0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.441 -3.914 2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.156 -3.572 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.363 -0.914 0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.635 -1.109 0.629 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.589 0.159 1.436 1.00 0.00 H new ATOM 288 N GLN A 20 1.681 -0.354 5.089 1.00 0.00 N ATOM 289 CA GLN A 20 1.940 0.899 5.787 1.00 0.00 C ATOM 290 C GLN A 20 3.379 1.303 5.515 1.00 0.00 C ATOM 291 O GLN A 20 4.260 0.449 5.495 1.00 0.00 O ATOM 292 CB GLN A 20 1.724 0.745 7.311 1.00 0.00 C ATOM 293 CG GLN A 20 2.004 2.029 8.104 1.00 0.00 C ATOM 294 CD GLN A 20 1.842 1.877 9.609 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.043 1.084 10.095 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.621 2.631 10.354 1.00 0.00 N ATOM 0 H GLN A 20 2.094 -1.172 5.537 1.00 0.00 H new ATOM 0 HA GLN A 20 1.248 1.661 5.428 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.696 0.432 7.494 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.371 -0.050 7.683 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.020 2.361 7.890 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.332 2.813 7.754 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.274 3.280 9.915 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.572 2.567 11.371 1.00 0.00 H new ATOM 305 N CYS A 21 3.632 2.577 5.262 1.00 0.00 N ATOM 306 CA CYS A 21 4.992 2.986 5.083 1.00 0.00 C ATOM 307 C CYS A 21 5.588 3.335 6.443 1.00 0.00 C ATOM 308 O CYS A 21 5.292 4.394 7.038 1.00 0.00 O ATOM 309 CB CYS A 21 5.160 4.139 4.046 1.00 0.00 C ATOM 310 SG CYS A 21 4.456 5.729 4.484 1.00 0.00 S ATOM 0 H CYS A 21 2.932 3.314 5.180 1.00 0.00 H new ATOM 0 HA CYS A 21 5.545 2.151 4.652 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.225 4.278 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.714 3.817 3.105 1.00 0.00 H new ATOM 0 HG CYS A 21 3.357 5.916 3.816 1.00 0.00 H new ATOM 315 N ASP A 22 6.440 2.467 6.923 1.00 0.00 N ATOM 316 CA ASP A 22 7.069 2.623 8.250 1.00 0.00 C ATOM 317 C ASP A 22 8.294 3.530 8.190 1.00 0.00 C ATOM 318 O ASP A 22 9.067 3.609 9.139 1.00 0.00 O ATOM 319 CB ASP A 22 7.452 1.256 8.883 1.00 0.00 C ATOM 320 CG ASP A 22 6.268 0.440 9.422 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.654 -0.333 8.660 1.00 0.00 O ATOM 322 OD2 ASP A 22 5.975 0.561 10.642 1.00 0.00 O ATOM 0 H ASP A 22 6.730 1.627 6.422 1.00 0.00 H new ATOM 0 HA ASP A 22 6.320 3.092 8.888 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.975 0.660 8.136 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.154 1.433 9.698 1.00 0.00 H new ATOM 327 N GLY A 23 8.403 4.300 7.112 1.00 0.00 N ATOM 328 CA GLY A 23 9.551 5.138 6.914 1.00 0.00 C ATOM 329 C GLY A 23 9.354 6.555 7.432 1.00 0.00 C ATOM 330 O GLY A 23 10.262 7.367 7.329 1.00 0.00 O ATOM 0 H GLY A 23 7.704 4.352 6.371 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.410 4.691 7.415 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.786 5.176 5.850 1.00 0.00 H new ATOM 334 N GLY A 24 8.172 6.864 7.970 1.00 0.00 N ATOM 335 CA GLY A 24 7.975 8.199 8.485 1.00 0.00 C ATOM 336 C GLY A 24 6.543 8.730 8.426 1.00 0.00 C ATOM 337 O GLY A 24 6.164 9.512 9.284 1.00 0.00 O ATOM 0 H GLY A 24 7.376 6.232 8.054 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.308 8.221 9.523 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.619 8.881 7.929 1.00 0.00 H new ATOM 341 N CYS A 25 5.740 8.322 7.432 1.00 0.00 N ATOM 342 CA CYS A 25 4.376 8.915 7.317 1.00 0.00 C ATOM 343 C CYS A 25 3.389 8.138 8.186 1.00 0.00 C ATOM 344 O CYS A 25 2.400 8.686 8.672 1.00 0.00 O ATOM 345 CB CYS A 25 3.859 8.887 5.864 1.00 0.00 C ATOM 346 SG CYS A 25 5.060 9.368 4.604 1.00 0.00 S ATOM 0 H CYS A 25 5.980 7.625 6.727 1.00 0.00 H new ATOM 0 HA CYS A 25 4.451 9.951 7.649 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.508 7.880 5.641 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.996 9.549 5.791 1.00 0.00 H new ATOM 0 HG CYS A 25 5.068 8.483 3.652 1.00 0.00 H new ATOM 351 N ASP A 26 3.695 6.844 8.369 1.00 0.00 N ATOM 352 CA ASP A 26 2.854 5.875 9.101 1.00 0.00 C ATOM 353 C ASP A 26 1.468 5.721 8.468 1.00 0.00 C ATOM 354 O ASP A 26 0.524 5.250 9.119 1.00 0.00 O ATOM 355 CB ASP A 26 2.734 6.226 10.614 1.00 0.00 C ATOM 356 CG ASP A 26 4.065 6.174 11.349 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.493 5.063 11.718 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.697 7.236 11.562 1.00 0.00 O ATOM 0 H ASP A 26 4.553 6.430 8.005 1.00 0.00 H new ATOM 0 HA ASP A 26 3.362 4.914 9.024 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.309 7.224 10.716 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.038 5.533 11.087 1.00 0.00 H new ATOM 363 N GLU A 27 1.357 6.063 7.186 1.00 0.00 N ATOM 364 CA GLU A 27 0.095 5.986 6.480 1.00 0.00 C ATOM 365 C GLU A 27 -0.073 4.643 5.731 1.00 0.00 C ATOM 366 O GLU A 27 0.892 3.890 5.550 1.00 0.00 O ATOM 367 CB GLU A 27 -0.108 7.210 5.570 1.00 0.00 C ATOM 368 CG GLU A 27 -0.179 8.503 6.366 1.00 0.00 C ATOM 369 CD GLU A 27 -0.577 9.712 5.559 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.807 9.933 5.413 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.311 10.465 5.099 1.00 0.00 O ATOM 0 H GLU A 27 2.136 6.397 6.618 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.702 6.011 7.223 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.711 7.269 4.853 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.026 7.087 4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.892 8.375 7.181 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.794 8.689 6.820 1.00 0.00 H new ATOM 378 N TRP A 28 -1.302 4.363 5.305 1.00 0.00 N ATOM 379 CA TRP A 28 -1.652 3.082 4.659 1.00 0.00 C ATOM 380 C TRP A 28 -1.926 3.234 3.181 1.00 0.00 C ATOM 381 O TRP A 28 -2.684 4.116 2.759 1.00 0.00 O ATOM 382 CB TRP A 28 -2.832 2.412 5.355 1.00 0.00 C ATOM 383 CG TRP A 28 -2.511 1.959 6.739 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.468 2.719 7.870 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.188 0.625 7.139 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.127 1.933 8.942 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.955 0.645 8.517 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.074 -0.592 6.454 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.610 -0.507 9.234 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.737 -1.729 7.161 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.509 -1.682 8.538 1.00 0.00 C ATOM 0 H TRP A 28 -2.087 5.009 5.393 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.778 2.439 4.762 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.669 3.109 5.392 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.157 1.555 4.764 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.671 3.779 7.915 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.019 2.258 9.903 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.247 -0.640 5.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.430 -0.470 10.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.648 -2.671 6.640 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.248 -2.589 9.064 1.00 0.00 H new ATOM 402 N PHE A 29 -1.294 2.373 2.414 1.00 0.00 N ATOM 403 CA PHE A 29 -1.367 2.381 0.966 1.00 0.00 C ATOM 404 C PHE A 29 -1.879 1.005 0.466 1.00 0.00 C ATOM 405 O PHE A 29 -1.718 -0.020 1.142 1.00 0.00 O ATOM 406 CB PHE A 29 0.065 2.604 0.386 1.00 0.00 C ATOM 407 CG PHE A 29 0.836 3.786 0.956 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.297 3.748 2.251 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.085 4.925 0.203 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.985 4.790 2.779 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.784 5.984 0.737 1.00 0.00 C ATOM 412 CZ PHE A 29 2.228 5.913 2.035 1.00 0.00 C ATOM 0 H PHE A 29 -0.702 1.631 2.786 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.041 3.174 0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.649 1.699 0.554 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.017 2.735 -0.693 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.108 2.874 2.857 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.726 4.981 -0.814 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.345 4.734 3.796 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.981 6.863 0.141 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.768 6.742 2.468 1.00 0.00 H new ATOM 422 N HIS A 30 -2.502 0.995 -0.701 1.00 0.00 N ATOM 423 CA HIS A 30 -2.911 -0.264 -1.365 1.00 0.00 C ATOM 424 C HIS A 30 -1.809 -0.704 -2.262 1.00 0.00 C ATOM 425 O HIS A 30 -1.262 0.108 -2.983 1.00 0.00 O ATOM 426 CB HIS A 30 -4.149 -0.091 -2.254 1.00 0.00 C ATOM 427 CG HIS A 30 -5.457 0.066 -1.599 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.067 1.286 -1.469 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.340 -0.856 -1.150 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.287 1.112 -0.965 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.474 -0.183 -0.765 1.00 0.00 N ATOM 0 H HIS A 30 -2.743 1.839 -1.221 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.137 -0.981 -0.576 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.986 0.782 -2.886 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.209 -0.956 -2.914 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.182 -1.923 -1.103 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.002 1.894 -0.755 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.320 -0.610 -0.388 1.00 0.00 H new ATOM 439 N GLN A 31 -1.527 -1.979 -2.256 1.00 0.00 N ATOM 440 CA GLN A 31 -0.475 -2.541 -3.104 1.00 0.00 C ATOM 441 C GLN A 31 -0.674 -2.212 -4.584 1.00 0.00 C ATOM 442 O GLN A 31 0.224 -1.779 -5.232 1.00 0.00 O ATOM 443 CB GLN A 31 -0.308 -4.033 -2.880 1.00 0.00 C ATOM 444 CG GLN A 31 0.264 -4.377 -1.520 1.00 0.00 C ATOM 445 CD GLN A 31 0.376 -5.864 -1.306 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.371 -6.461 -1.644 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.626 -6.455 -0.717 1.00 0.00 N ATOM 0 H GLN A 31 -2.008 -2.664 -1.673 1.00 0.00 H new ATOM 0 HA GLN A 31 0.454 -2.058 -2.801 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.276 -4.520 -2.992 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.344 -4.438 -3.653 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.249 -3.922 -1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.368 -3.947 -0.743 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.449 -5.916 -0.447 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.587 -7.456 -0.526 1.00 0.00 H new ATOM 456 N VAL A 32 -1.870 -2.363 -5.086 1.00 0.00 N ATOM 457 CA VAL A 32 -2.116 -2.050 -6.484 1.00 0.00 C ATOM 458 C VAL A 32 -2.093 -0.511 -6.745 1.00 0.00 C ATOM 459 O VAL A 32 -1.543 -0.044 -7.731 1.00 0.00 O ATOM 460 CB VAL A 32 -3.467 -2.645 -6.966 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.599 -2.065 -6.172 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.678 -2.364 -8.431 1.00 0.00 C ATOM 0 H VAL A 32 -2.682 -2.694 -4.566 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.307 -2.507 -7.055 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.439 -3.724 -6.816 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.541 -2.489 -6.519 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.461 -2.300 -5.117 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.618 -0.983 -6.303 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.630 -2.789 -8.750 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.688 -1.287 -8.597 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.869 -2.813 -9.008 1.00 0.00 H new ATOM 472 N CYS A 33 -2.671 0.247 -5.825 1.00 0.00 N ATOM 473 CA CYS A 33 -2.840 1.674 -6.019 1.00 0.00 C ATOM 474 C CYS A 33 -1.500 2.423 -5.892 1.00 0.00 C ATOM 475 O CYS A 33 -1.282 3.423 -6.564 1.00 0.00 O ATOM 476 CB CYS A 33 -3.937 2.266 -5.078 1.00 0.00 C ATOM 477 SG CYS A 33 -3.420 2.689 -3.404 1.00 0.00 S ATOM 0 H CYS A 33 -3.030 -0.105 -4.938 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.194 1.822 -7.039 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.341 3.163 -5.547 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.753 1.547 -5.011 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.373 3.343 -2.808 1.00 0.00 H new ATOM 482 N VAL A 34 -0.595 1.928 -5.042 1.00 0.00 N ATOM 483 CA VAL A 34 0.673 2.567 -4.877 1.00 0.00 C ATOM 484 C VAL A 34 1.777 1.767 -5.625 1.00 0.00 C ATOM 485 O VAL A 34 2.962 2.101 -5.563 1.00 0.00 O ATOM 486 CB VAL A 34 1.033 2.670 -3.383 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.625 1.401 -2.824 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.840 3.888 -3.110 1.00 0.00 C ATOM 0 H VAL A 34 -0.734 1.094 -4.472 1.00 0.00 H new ATOM 0 HA VAL A 34 0.609 3.571 -5.296 1.00 0.00 H new ATOM 0 HB VAL A 34 0.101 2.788 -2.831 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.856 1.542 -1.768 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.909 0.586 -2.934 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.539 1.156 -3.366 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.080 3.935 -2.048 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.763 3.850 -3.689 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.270 4.773 -3.393 1.00 0.00 H new ATOM 498 N GLY A 35 1.350 0.768 -6.369 1.00 0.00 N ATOM 499 CA GLY A 35 2.284 -0.107 -7.082 1.00 0.00 C ATOM 500 C GLY A 35 3.290 -0.868 -6.193 1.00 0.00 C ATOM 501 O GLY A 35 4.479 -0.529 -6.149 1.00 0.00 O ATOM 0 H GLY A 35 0.366 0.534 -6.502 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.708 -0.834 -7.654 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.842 0.494 -7.800 1.00 0.00 H new ATOM 505 N VAL A 36 2.805 -1.873 -5.498 1.00 0.00 N ATOM 506 CA VAL A 36 3.588 -2.788 -4.696 1.00 0.00 C ATOM 507 C VAL A 36 3.221 -4.184 -5.145 1.00 0.00 C ATOM 508 O VAL A 36 2.067 -4.426 -5.497 1.00 0.00 O ATOM 509 CB VAL A 36 3.210 -2.676 -3.181 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.857 -3.788 -2.337 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.552 -1.315 -2.626 1.00 0.00 C ATOM 0 H VAL A 36 1.807 -2.085 -5.475 1.00 0.00 H new ATOM 0 HA VAL A 36 4.647 -2.561 -4.816 1.00 0.00 H new ATOM 0 HB VAL A 36 2.130 -2.807 -3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.566 -3.669 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.522 -4.760 -2.698 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.942 -3.724 -2.421 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.276 -1.272 -1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.623 -1.139 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.004 -0.550 -3.176 1.00 0.00 H new ATOM 521 N SER A 37 4.157 -5.096 -5.145 1.00 0.00 N ATOM 522 CA SER A 37 3.867 -6.453 -5.470 1.00 0.00 C ATOM 523 C SER A 37 3.552 -7.203 -4.165 1.00 0.00 C ATOM 524 O SER A 37 4.124 -6.877 -3.126 1.00 0.00 O ATOM 525 CB SER A 37 5.072 -7.044 -6.192 1.00 0.00 C ATOM 526 OG SER A 37 6.271 -6.836 -5.443 1.00 0.00 O ATOM 0 H SER A 37 5.135 -4.913 -4.920 1.00 0.00 H new ATOM 0 HA SER A 37 3.003 -6.537 -6.130 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.918 -8.112 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.170 -6.587 -7.177 1.00 0.00 H new ATOM 0 HG SER A 37 7.030 -7.225 -5.926 1.00 0.00 H new ATOM 532 N PRO A 38 2.656 -8.215 -4.202 1.00 0.00 N ATOM 533 CA PRO A 38 2.188 -8.932 -2.998 1.00 0.00 C ATOM 534 C PRO A 38 3.326 -9.440 -2.111 1.00 0.00 C ATOM 535 O PRO A 38 3.262 -9.362 -0.893 1.00 0.00 O ATOM 536 CB PRO A 38 1.362 -10.102 -3.561 1.00 0.00 C ATOM 537 CG PRO A 38 1.709 -10.155 -5.010 1.00 0.00 C ATOM 538 CD PRO A 38 2.033 -8.746 -5.412 1.00 0.00 C ATOM 0 HA PRO A 38 1.618 -8.272 -2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.611 -11.038 -3.061 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.294 -9.937 -3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.559 -10.815 -5.183 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.877 -10.546 -5.596 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.709 -8.712 -6.267 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.140 -8.186 -5.689 1.00 0.00 H new ATOM 546 N GLU A 39 4.366 -9.922 -2.739 1.00 0.00 N ATOM 547 CA GLU A 39 5.488 -10.467 -2.068 1.00 0.00 C ATOM 548 C GLU A 39 6.383 -9.426 -1.417 1.00 0.00 C ATOM 549 O GLU A 39 7.079 -9.725 -0.451 1.00 0.00 O ATOM 550 CB GLU A 39 6.230 -11.332 -3.019 1.00 0.00 C ATOM 551 CG GLU A 39 5.368 -12.483 -3.501 1.00 0.00 C ATOM 552 CD GLU A 39 6.078 -13.424 -4.405 1.00 0.00 C ATOM 553 OE1 GLU A 39 6.246 -13.100 -5.592 1.00 0.00 O ATOM 554 OE2 GLU A 39 6.441 -14.526 -3.948 1.00 0.00 O ATOM 0 H GLU A 39 4.446 -9.941 -3.756 1.00 0.00 H new ATOM 0 HA GLU A 39 5.125 -11.062 -1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.560 -10.739 -3.872 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.126 -11.722 -2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.997 -13.034 -2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.498 -12.081 -4.020 1.00 0.00 H new ATOM 561 N MET A 40 6.363 -8.214 -1.932 1.00 0.00 N ATOM 562 CA MET A 40 7.181 -7.154 -1.371 1.00 0.00 C ATOM 563 C MET A 40 6.630 -6.814 0.000 1.00 0.00 C ATOM 564 O MET A 40 7.371 -6.562 0.924 1.00 0.00 O ATOM 565 CB MET A 40 7.195 -5.893 -2.269 1.00 0.00 C ATOM 566 CG MET A 40 8.251 -4.884 -1.844 1.00 0.00 C ATOM 567 SD MET A 40 8.575 -3.547 -3.042 1.00 0.00 S ATOM 568 CE MET A 40 6.989 -2.797 -3.220 1.00 0.00 C ATOM 0 H MET A 40 5.794 -7.938 -2.732 1.00 0.00 H new ATOM 0 HA MET A 40 8.212 -7.501 -1.301 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.376 -6.189 -3.302 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.213 -5.420 -2.240 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.943 -4.436 -0.899 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.184 -5.416 -1.656 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.089 -1.858 -3.765 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.329 -3.468 -3.771 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.567 -2.601 -2.234 1.00 0.00 H new ATOM 578 N ALA A 41 5.308 -6.865 0.108 1.00 0.00 N ATOM 579 CA ALA A 41 4.589 -6.586 1.338 1.00 0.00 C ATOM 580 C ALA A 41 5.014 -7.529 2.495 1.00 0.00 C ATOM 581 O ALA A 41 5.132 -7.098 3.633 1.00 0.00 O ATOM 582 CB ALA A 41 3.081 -6.704 1.077 1.00 0.00 C ATOM 0 H ALA A 41 4.698 -7.106 -0.673 1.00 0.00 H new ATOM 0 HA ALA A 41 4.836 -5.572 1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.535 -6.496 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.787 -5.987 0.310 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.848 -7.713 0.738 1.00 0.00 H new ATOM 588 N GLU A 42 5.231 -8.804 2.191 1.00 0.00 N ATOM 589 CA GLU A 42 5.593 -9.782 3.232 1.00 0.00 C ATOM 590 C GLU A 42 7.089 -9.889 3.492 1.00 0.00 C ATOM 591 O GLU A 42 7.501 -10.334 4.571 1.00 0.00 O ATOM 592 CB GLU A 42 5.052 -11.175 2.921 1.00 0.00 C ATOM 593 CG GLU A 42 3.541 -11.283 2.880 1.00 0.00 C ATOM 594 CD GLU A 42 3.104 -12.703 2.628 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.072 -13.115 1.466 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.800 -13.430 3.602 1.00 0.00 O ATOM 0 H GLU A 42 5.166 -9.189 1.249 1.00 0.00 H new ATOM 0 HA GLU A 42 5.125 -9.392 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.450 -11.496 1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.430 -11.870 3.670 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.123 -10.933 3.824 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.148 -10.634 2.097 1.00 0.00 H new ATOM 603 N ASN A 43 7.902 -9.495 2.547 1.00 0.00 N ATOM 604 CA ASN A 43 9.320 -9.732 2.678 1.00 0.00 C ATOM 605 C ASN A 43 10.155 -8.471 2.777 1.00 0.00 C ATOM 606 O ASN A 43 11.178 -8.457 3.459 1.00 0.00 O ATOM 607 CB ASN A 43 9.819 -10.580 1.512 1.00 0.00 C ATOM 608 CG ASN A 43 9.258 -12.003 1.502 1.00 0.00 C ATOM 609 OD1 ASN A 43 8.978 -12.588 2.539 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.094 -12.565 0.337 1.00 0.00 N ATOM 0 H ASN A 43 7.617 -9.017 1.692 1.00 0.00 H new ATOM 0 HA ASN A 43 9.445 -10.259 3.624 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.553 -10.088 0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.907 -10.628 1.549 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.725 -13.514 0.276 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.335 -12.056 -0.513 1.00 0.00 H new ATOM 617 N GLU A 44 9.729 -7.416 2.143 1.00 0.00 N ATOM 618 CA GLU A 44 10.563 -6.244 2.039 1.00 0.00 C ATOM 619 C GLU A 44 9.909 -5.046 2.721 1.00 0.00 C ATOM 620 O GLU A 44 8.694 -5.005 2.914 1.00 0.00 O ATOM 621 CB GLU A 44 10.878 -5.962 0.559 1.00 0.00 C ATOM 622 CG GLU A 44 11.535 -7.153 -0.158 1.00 0.00 C ATOM 623 CD GLU A 44 11.781 -6.937 -1.639 1.00 0.00 C ATOM 624 OE1 GLU A 44 10.872 -7.219 -2.452 1.00 0.00 O ATOM 625 OE2 GLU A 44 12.907 -6.518 -1.999 1.00 0.00 O ATOM 0 H GLU A 44 8.817 -7.339 1.692 1.00 0.00 H new ATOM 0 HA GLU A 44 11.504 -6.427 2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.955 -5.699 0.042 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.538 -5.097 0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.486 -7.373 0.327 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.902 -8.031 -0.032 1.00 0.00 H new ATOM 632 N ASP A 45 10.721 -4.096 3.098 1.00 0.00 N ATOM 633 CA ASP A 45 10.265 -2.918 3.819 1.00 0.00 C ATOM 634 C ASP A 45 9.731 -1.877 2.840 1.00 0.00 C ATOM 635 O ASP A 45 10.472 -1.395 1.967 1.00 0.00 O ATOM 636 CB ASP A 45 11.429 -2.346 4.625 1.00 0.00 C ATOM 637 CG ASP A 45 11.027 -1.189 5.505 1.00 0.00 C ATOM 638 OD1 ASP A 45 10.576 -1.447 6.633 1.00 0.00 O ATOM 639 OD2 ASP A 45 11.180 -0.033 5.089 1.00 0.00 O ATOM 0 H ASP A 45 11.725 -4.109 2.917 1.00 0.00 H new ATOM 0 HA ASP A 45 9.457 -3.193 4.497 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.856 -3.134 5.244 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.211 -2.019 3.940 1.00 0.00 H new ATOM 644 N TYR A 46 8.439 -1.571 2.935 1.00 0.00 N ATOM 645 CA TYR A 46 7.857 -0.616 2.031 1.00 0.00 C ATOM 646 C TYR A 46 8.063 0.843 2.438 1.00 0.00 C ATOM 647 O TYR A 46 7.393 1.387 3.330 1.00 0.00 O ATOM 648 CB TYR A 46 6.382 -0.900 1.672 1.00 0.00 C ATOM 649 CG TYR A 46 5.855 0.083 0.637 1.00 0.00 C ATOM 650 CD1 TYR A 46 6.415 0.140 -0.629 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.833 0.983 0.940 1.00 0.00 C ATOM 652 CE1 TYR A 46 5.972 1.046 -1.567 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.378 1.895 -0.009 1.00 0.00 C ATOM 654 CZ TYR A 46 4.967 1.917 -1.256 1.00 0.00 C ATOM 655 OH TYR A 46 4.544 2.827 -2.192 1.00 0.00 O ATOM 0 H TYR A 46 7.796 -1.969 3.619 1.00 0.00 H new ATOM 0 HA TYR A 46 8.431 -0.763 1.116 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.290 -1.916 1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.771 -0.843 2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.215 -0.539 -0.885 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.389 0.972 1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.420 1.068 -2.550 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.574 2.576 0.228 1.00 0.00 H new ATOM 0 HH TYR A 46 4.670 2.455 -3.090 1.00 0.00 H new ATOM 665 N ILE A 47 8.977 1.454 1.741 1.00 0.00 N ATOM 666 CA ILE A 47 9.234 2.860 1.846 1.00 0.00 C ATOM 667 C ILE A 47 8.415 3.540 0.746 1.00 0.00 C ATOM 668 O ILE A 47 8.360 3.027 -0.370 1.00 0.00 O ATOM 669 CB ILE A 47 10.746 3.174 1.667 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.574 2.487 2.770 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.985 4.671 1.690 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.244 2.957 4.180 1.00 0.00 C ATOM 0 H ILE A 47 9.578 0.977 1.069 1.00 0.00 H new ATOM 0 HA ILE A 47 8.953 3.225 2.834 1.00 0.00 H new ATOM 0 HB ILE A 47 11.063 2.786 0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.415 1.410 2.711 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.632 2.664 2.578 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.049 4.872 1.563 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.428 5.141 0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.650 5.078 2.644 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.870 2.425 4.897 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.431 4.028 4.260 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.195 2.755 4.395 1.00 0.00 H new ATOM 684 N CYS A 48 7.769 4.674 1.038 1.00 0.00 N ATOM 685 CA CYS A 48 6.896 5.272 0.046 1.00 0.00 C ATOM 686 C CYS A 48 7.636 6.398 -0.662 1.00 0.00 C ATOM 687 O CYS A 48 8.770 6.725 -0.309 1.00 0.00 O ATOM 688 CB CYS A 48 5.631 5.859 0.700 1.00 0.00 C ATOM 689 SG CYS A 48 5.898 7.493 1.470 1.00 0.00 S ATOM 0 H CYS A 48 7.835 5.175 1.924 1.00 0.00 H new ATOM 0 HA CYS A 48 6.603 4.495 -0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.849 5.945 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.268 5.164 1.458 1.00 0.00 H new ATOM 0 HG CYS A 48 6.609 7.353 2.549 1.00 0.00 H new ATOM 694 N ILE A 49 6.962 7.008 -1.619 1.00 0.00 N ATOM 695 CA ILE A 49 7.477 8.130 -2.387 1.00 0.00 C ATOM 696 C ILE A 49 7.927 9.314 -1.479 1.00 0.00 C ATOM 697 O ILE A 49 8.989 9.891 -1.690 1.00 0.00 O ATOM 698 CB ILE A 49 6.427 8.582 -3.430 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.944 9.745 -4.246 1.00 0.00 C ATOM 700 CG2 ILE A 49 5.092 8.920 -2.773 1.00 0.00 C ATOM 701 CD1 ILE A 49 6.046 10.098 -5.394 1.00 0.00 C ATOM 0 H ILE A 49 6.019 6.732 -1.892 1.00 0.00 H new ATOM 0 HA ILE A 49 8.371 7.793 -2.912 1.00 0.00 H new ATOM 0 HB ILE A 49 6.253 7.745 -4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.057 10.615 -3.599 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.935 9.502 -4.628 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.380 9.233 -3.536 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.707 8.040 -2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.234 9.728 -2.056 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.470 10.940 -5.942 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.953 9.241 -6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.061 10.371 -5.015 1.00 0.00 H new ATOM 713 N ASN A 50 7.136 9.613 -0.439 1.00 0.00 N ATOM 714 CA ASN A 50 7.444 10.729 0.488 1.00 0.00 C ATOM 715 C ASN A 50 8.559 10.339 1.459 1.00 0.00 C ATOM 716 O ASN A 50 9.379 11.166 1.860 1.00 0.00 O ATOM 717 CB ASN A 50 6.195 11.152 1.287 1.00 0.00 C ATOM 718 CG ASN A 50 5.069 11.678 0.418 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.236 10.915 -0.067 1.00 0.00 O ATOM 720 ND2 ASN A 50 5.019 12.983 0.238 1.00 0.00 N ATOM 0 H ASN A 50 6.281 9.105 -0.213 1.00 0.00 H new ATOM 0 HA ASN A 50 7.776 11.571 -0.119 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.833 10.298 1.859 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.477 11.921 2.007 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.270 13.392 -0.320 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.729 13.583 0.657 1.00 0.00 H new ATOM 727 N CYS A 51 8.591 9.061 1.820 1.00 0.00 N ATOM 728 CA CYS A 51 9.623 8.542 2.721 1.00 0.00 C ATOM 729 C CYS A 51 10.984 8.449 2.011 1.00 0.00 C ATOM 730 O CYS A 51 12.021 8.532 2.631 1.00 0.00 O ATOM 731 CB CYS A 51 9.245 7.160 3.296 1.00 0.00 C ATOM 732 SG CYS A 51 7.950 7.115 4.580 1.00 0.00 S ATOM 0 H CYS A 51 7.917 8.363 1.505 1.00 0.00 H new ATOM 0 HA CYS A 51 9.699 9.248 3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.923 6.527 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.147 6.709 3.710 1.00 0.00 H new ATOM 0 HG CYS A 51 7.058 8.027 4.329 1.00 0.00 H new ATOM 737 N ALA A 52 10.955 8.297 0.714 1.00 0.00 N ATOM 738 CA ALA A 52 12.188 8.137 -0.058 1.00 0.00 C ATOM 739 C ALA A 52 12.843 9.481 -0.378 1.00 0.00 C ATOM 740 CB ALA A 52 11.917 7.348 -1.318 1.00 0.00 C ATOM 0 H ALA A 52 10.100 8.279 0.158 1.00 0.00 H new ATOM 0 HA ALA A 52 12.896 7.581 0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.842 7.236 -1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.531 6.363 -1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.182 7.875 -1.926 1.00 0.00 H new