USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 403 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 24 ASN : amide:sc= -6.54! C(o=-9.1!,f=-29!) USER MOD Set 1.2: A 31 GLN : amide:sc= -2.58 X(o=-9.1,f=-9.1!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -60:sc= 1.17 USER MOD Single : A 15 LYS NZ :NH3+ 143:sc= -0.148 (180deg=-1.08) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot -23:sc= 0.164 USER MOD Single : A 26 LYS NZ :NH3+ -140:sc= -0.211 (180deg=-1.75!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 35 TYR OH : rot -147:sc= -1.2! USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -2.32! C(o=-2.3!,f=-14!) USER MOD Single : A 44 ASN : amide:sc= -7.11! C(o=-7.1!,f=-16!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 112:sc= 0.754 USER MOD ----------------------------------------------------------------- ATOM 53 N PHE A 4 7.120 -7.703 3.534 1.00 0.00 N ATOM 54 CA PHE A 4 5.678 -7.428 3.267 1.00 0.00 C ATOM 55 C PHE A 4 5.525 -6.197 2.373 1.00 0.00 C ATOM 56 O PHE A 4 4.494 -5.986 1.764 1.00 0.00 O ATOM 57 CB PHE A 4 5.011 -7.251 4.636 1.00 0.00 C ATOM 58 CG PHE A 4 5.400 -5.955 5.305 1.00 0.00 C ATOM 59 CD1 PHE A 4 4.897 -4.740 4.829 1.00 0.00 C ATOM 60 CD2 PHE A 4 6.201 -5.975 6.450 1.00 0.00 C ATOM 61 CE1 PHE A 4 5.190 -3.561 5.482 1.00 0.00 C ATOM 62 CE2 PHE A 4 6.496 -4.780 7.113 1.00 0.00 C ATOM 63 CZ PHE A 4 5.989 -3.571 6.629 1.00 0.00 C ATOM 0 HA PHE A 4 5.200 -8.245 2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.928 -7.283 4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.285 -8.086 5.281 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.276 -4.725 3.946 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.591 -6.911 6.822 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.801 -2.627 5.106 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.115 -4.791 7.998 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.214 -2.646 7.140 1.00 0.00 H new ATOM 73 N CYS A 5 6.552 -5.400 2.257 1.00 0.00 N ATOM 74 CA CYS A 5 6.466 -4.204 1.370 1.00 0.00 C ATOM 75 C CYS A 5 6.782 -4.613 -0.070 1.00 0.00 C ATOM 76 O CYS A 5 6.422 -3.937 -1.013 1.00 0.00 O ATOM 77 CB CYS A 5 7.532 -3.237 1.885 1.00 0.00 C ATOM 78 SG CYS A 5 6.953 -2.448 3.405 1.00 0.00 S ATOM 0 H CYS A 5 7.444 -5.524 2.736 1.00 0.00 H new ATOM 0 HA CYS A 5 5.474 -3.753 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.463 -3.773 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.747 -2.481 1.130 1.00 0.00 H new ATOM 83 N LEU A 6 7.454 -5.721 -0.243 1.00 0.00 N ATOM 84 CA LEU A 6 7.805 -6.180 -1.618 1.00 0.00 C ATOM 85 C LEU A 6 6.565 -6.727 -2.326 1.00 0.00 C ATOM 86 O LEU A 6 6.498 -6.772 -3.537 1.00 0.00 O ATOM 87 CB LEU A 6 8.835 -7.294 -1.415 1.00 0.00 C ATOM 88 CG LEU A 6 9.917 -6.830 -0.437 1.00 0.00 C ATOM 89 CD1 LEU A 6 11.072 -7.833 -0.441 1.00 0.00 C ATOM 90 CD2 LEU A 6 10.435 -5.454 -0.863 1.00 0.00 C ATOM 0 H LEU A 6 7.775 -6.329 0.511 1.00 0.00 H new ATOM 0 HA LEU A 6 8.194 -5.370 -2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.345 -8.189 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.286 -7.562 -2.370 1.00 0.00 H new ATOM 0 HG LEU A 6 9.496 -6.765 0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.843 -7.503 0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.704 -8.813 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.493 -7.899 -1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.206 -5.124 -0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.856 -5.518 -1.866 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.613 -4.739 -0.860 1.00 0.00 H new ATOM 102 N GLU A 7 5.582 -7.142 -1.576 1.00 0.00 N ATOM 103 CA GLU A 7 4.345 -7.685 -2.205 1.00 0.00 C ATOM 104 C GLU A 7 3.557 -6.557 -2.879 1.00 0.00 C ATOM 105 O GLU A 7 3.746 -5.398 -2.570 1.00 0.00 O ATOM 106 CB GLU A 7 3.546 -8.284 -1.049 1.00 0.00 C ATOM 107 CG GLU A 7 3.830 -9.785 -0.961 1.00 0.00 C ATOM 108 CD GLU A 7 4.924 -10.038 0.077 1.00 0.00 C ATOM 109 OE1 GLU A 7 5.920 -9.333 0.043 1.00 0.00 O ATOM 110 OE2 GLU A 7 4.749 -10.930 0.890 1.00 0.00 O ATOM 0 H GLU A 7 5.581 -7.129 -0.556 1.00 0.00 H new ATOM 0 HA GLU A 7 4.561 -8.424 -2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.817 -7.796 -0.113 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.480 -8.112 -1.201 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.922 -10.322 -0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.143 -10.164 -1.934 1.00 0.00 H new ATOM 117 N PRO A 8 2.696 -6.941 -3.782 1.00 0.00 N ATOM 118 CA PRO A 8 1.865 -5.952 -4.514 1.00 0.00 C ATOM 119 C PRO A 8 0.786 -5.382 -3.591 1.00 0.00 C ATOM 120 O PRO A 8 0.581 -5.872 -2.498 1.00 0.00 O ATOM 121 CB PRO A 8 1.240 -6.774 -5.638 1.00 0.00 C ATOM 122 CG PRO A 8 1.239 -8.182 -5.133 1.00 0.00 C ATOM 123 CD PRO A 8 2.416 -8.318 -4.203 1.00 0.00 C ATOM 0 HA PRO A 8 2.434 -5.099 -4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.229 -6.434 -5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.816 -6.685 -6.559 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.308 -8.404 -4.611 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.317 -8.888 -5.960 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.180 -8.956 -3.351 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.274 -8.764 -4.707 1.00 0.00 H new ATOM 131 N PRO A 9 0.124 -4.363 -4.066 1.00 0.00 N ATOM 132 CA PRO A 9 -0.951 -3.723 -3.273 1.00 0.00 C ATOM 133 C PRO A 9 -2.181 -4.632 -3.222 1.00 0.00 C ATOM 134 O PRO A 9 -2.199 -5.701 -3.797 1.00 0.00 O ATOM 135 CB PRO A 9 -1.247 -2.436 -4.039 1.00 0.00 C ATOM 136 CG PRO A 9 -0.812 -2.712 -5.443 1.00 0.00 C ATOM 137 CD PRO A 9 0.309 -3.719 -5.371 1.00 0.00 C ATOM 0 HA PRO A 9 -0.670 -3.534 -2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.307 -2.186 -3.996 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.703 -1.591 -3.616 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.641 -3.101 -6.034 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.476 -1.796 -5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.249 -4.442 -6.185 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.284 -3.237 -5.444 1.00 0.00 H new ATOM 145 N TYR A 10 -3.205 -4.219 -2.532 1.00 0.00 N ATOM 146 CA TYR A 10 -4.431 -5.062 -2.436 1.00 0.00 C ATOM 147 C TYR A 10 -5.682 -4.195 -2.532 1.00 0.00 C ATOM 148 O TYR A 10 -6.173 -3.680 -1.547 1.00 0.00 O ATOM 149 CB TYR A 10 -4.335 -5.721 -1.061 1.00 0.00 C ATOM 150 CG TYR A 10 -5.213 -6.947 -1.022 1.00 0.00 C ATOM 151 CD1 TYR A 10 -5.001 -7.991 -1.931 1.00 0.00 C ATOM 152 CD2 TYR A 10 -6.240 -7.042 -0.076 1.00 0.00 C ATOM 153 CE1 TYR A 10 -5.816 -9.129 -1.894 1.00 0.00 C ATOM 154 CE2 TYR A 10 -7.056 -8.180 -0.038 1.00 0.00 C ATOM 155 CZ TYR A 10 -6.844 -9.223 -0.947 1.00 0.00 C ATOM 156 OH TYR A 10 -7.646 -10.345 -0.910 1.00 0.00 O ATOM 0 H TYR A 10 -3.248 -3.333 -2.029 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.499 -5.794 -3.241 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.301 -5.995 -0.850 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.642 -5.017 -0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.208 -7.918 -2.661 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.404 -6.237 0.625 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.652 -9.934 -2.595 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.848 -8.253 0.692 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.308 -10.250 -0.194 1.00 0.00 H new ATOM 166 N THR A 11 -6.214 -4.051 -3.713 1.00 0.00 N ATOM 167 CA THR A 11 -7.449 -3.244 -3.872 1.00 0.00 C ATOM 168 C THR A 11 -8.543 -3.872 -3.014 1.00 0.00 C ATOM 169 O THR A 11 -9.501 -3.231 -2.632 1.00 0.00 O ATOM 170 CB THR A 11 -7.798 -3.326 -5.363 1.00 0.00 C ATOM 171 OG1 THR A 11 -7.054 -2.344 -6.072 1.00 0.00 O ATOM 172 CG2 THR A 11 -9.293 -3.068 -5.565 1.00 0.00 C ATOM 0 H THR A 11 -5.846 -4.458 -4.573 1.00 0.00 H new ATOM 0 HA THR A 11 -7.333 -2.206 -3.561 1.00 0.00 H new ATOM 0 HB THR A 11 -7.552 -4.321 -5.735 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.280 -1.453 -5.732 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.532 -3.128 -6.627 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.868 -3.817 -5.020 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.545 -2.075 -5.192 1.00 0.00 H new ATOM 180 N GLY A 12 -8.398 -5.134 -2.712 1.00 0.00 N ATOM 181 CA GLY A 12 -9.422 -5.825 -1.880 1.00 0.00 C ATOM 182 C GLY A 12 -10.752 -5.866 -2.635 1.00 0.00 C ATOM 183 O GLY A 12 -11.088 -4.945 -3.352 1.00 0.00 O ATOM 0 H GLY A 12 -7.614 -5.716 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.093 -6.838 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.547 -5.304 -0.931 1.00 0.00 H new ATOM 187 N PRO A 13 -11.468 -6.941 -2.445 1.00 0.00 N ATOM 188 CA PRO A 13 -12.780 -7.112 -3.115 1.00 0.00 C ATOM 189 C PRO A 13 -13.832 -6.207 -2.468 1.00 0.00 C ATOM 190 O PRO A 13 -14.782 -6.672 -1.870 1.00 0.00 O ATOM 191 CB PRO A 13 -13.112 -8.583 -2.882 1.00 0.00 C ATOM 192 CG PRO A 13 -12.354 -8.959 -1.647 1.00 0.00 C ATOM 193 CD PRO A 13 -11.126 -8.086 -1.596 1.00 0.00 C ATOM 0 HA PRO A 13 -12.759 -6.847 -4.172 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -14.184 -8.729 -2.747 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.811 -9.195 -3.732 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -12.968 -8.812 -0.759 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.076 -10.013 -1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.901 -7.773 -0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.247 -8.611 -1.970 1.00 0.00 H new ATOM 201 N CYS A 14 -13.668 -4.918 -2.584 1.00 0.00 N ATOM 202 CA CYS A 14 -14.657 -3.984 -1.976 1.00 0.00 C ATOM 203 C CYS A 14 -15.326 -3.151 -3.071 1.00 0.00 C ATOM 204 O CYS A 14 -14.923 -3.178 -4.217 1.00 0.00 O ATOM 205 CB CYS A 14 -13.837 -3.093 -1.042 1.00 0.00 C ATOM 206 SG CYS A 14 -13.547 -3.962 0.520 1.00 0.00 S ATOM 0 H CYS A 14 -12.892 -4.471 -3.073 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.451 -4.505 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.886 -2.835 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.365 -2.158 -0.858 1.00 0.00 H new ATOM 211 N LYS A 15 -16.347 -2.413 -2.733 1.00 0.00 N ATOM 212 CA LYS A 15 -17.037 -1.585 -3.764 1.00 0.00 C ATOM 213 C LYS A 15 -16.491 -0.154 -3.751 1.00 0.00 C ATOM 214 O LYS A 15 -16.967 0.709 -4.461 1.00 0.00 O ATOM 215 CB LYS A 15 -18.513 -1.604 -3.365 1.00 0.00 C ATOM 216 CG LYS A 15 -19.375 -1.818 -4.611 1.00 0.00 C ATOM 217 CD LYS A 15 -20.829 -1.456 -4.300 1.00 0.00 C ATOM 218 CE LYS A 15 -21.735 -2.641 -4.646 1.00 0.00 C ATOM 219 NZ LYS A 15 -21.296 -3.738 -3.741 1.00 0.00 N ATOM 0 H LYS A 15 -16.733 -2.347 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.884 -1.970 -4.772 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -18.695 -2.400 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -18.782 -0.665 -2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -19.004 -1.203 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -19.310 -2.856 -4.936 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -20.934 -1.200 -3.246 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -21.127 -0.577 -4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -22.785 -2.395 -4.487 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -21.629 -2.926 -5.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -22.124 -4.288 -3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -20.634 -4.361 -4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -20.822 -3.333 -2.909 1.00 0.00 H new ATOM 233 N ALA A 16 -15.491 0.102 -2.952 1.00 0.00 N ATOM 234 CA ALA A 16 -14.911 1.477 -2.899 1.00 0.00 C ATOM 235 C ALA A 16 -13.550 1.499 -3.602 1.00 0.00 C ATOM 236 O ALA A 16 -13.049 0.478 -4.030 1.00 0.00 O ATOM 237 CB ALA A 16 -14.752 1.782 -1.410 1.00 0.00 C ATOM 0 H ALA A 16 -15.050 -0.579 -2.334 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.540 2.213 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.330 2.779 -1.286 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.726 1.738 -0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.086 1.047 -0.957 1.00 0.00 H new ATOM 243 N ARG A 17 -12.946 2.650 -3.723 1.00 0.00 N ATOM 244 CA ARG A 17 -11.617 2.721 -4.397 1.00 0.00 C ATOM 245 C ARG A 17 -10.832 3.944 -3.912 1.00 0.00 C ATOM 246 O ARG A 17 -10.657 4.905 -4.634 1.00 0.00 O ATOM 247 CB ARG A 17 -11.928 2.840 -5.890 1.00 0.00 C ATOM 248 CG ARG A 17 -12.963 3.944 -6.115 1.00 0.00 C ATOM 249 CD ARG A 17 -13.312 4.018 -7.604 1.00 0.00 C ATOM 250 NE ARG A 17 -13.726 2.635 -7.971 1.00 0.00 N ATOM 251 CZ ARG A 17 -13.870 2.307 -9.226 1.00 0.00 C ATOM 252 NH1 ARG A 17 -12.820 2.145 -9.984 1.00 0.00 N ATOM 253 NH2 ARG A 17 -15.065 2.141 -9.725 1.00 0.00 N ATOM 0 H ARG A 17 -13.313 3.540 -3.386 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.003 1.847 -4.178 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.017 3.064 -6.444 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -12.306 1.891 -6.269 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -13.860 3.742 -5.530 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.569 4.902 -5.774 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -14.115 4.732 -7.786 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.456 4.344 -8.195 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.897 1.944 -7.241 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.886 2.275 -9.596 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.934 1.889 -10.965 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.887 2.268 -9.134 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.177 1.885 -10.706 1.00 0.00 H new ATOM 267 N ILE A 18 -10.353 3.912 -2.699 1.00 0.00 N ATOM 268 CA ILE A 18 -9.574 5.072 -2.175 1.00 0.00 C ATOM 269 C ILE A 18 -8.127 4.995 -2.676 1.00 0.00 C ATOM 270 O ILE A 18 -7.642 3.942 -3.037 1.00 0.00 O ATOM 271 CB ILE A 18 -9.629 4.937 -0.653 1.00 0.00 C ATOM 272 CG1 ILE A 18 -11.080 5.067 -0.180 1.00 0.00 C ATOM 273 CG2 ILE A 18 -8.788 6.042 -0.011 1.00 0.00 C ATOM 274 CD1 ILE A 18 -11.259 4.317 1.142 1.00 0.00 C ATOM 0 H ILE A 18 -10.466 3.135 -2.048 1.00 0.00 H new ATOM 0 HA ILE A 18 -9.977 6.029 -2.507 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.236 3.963 -0.363 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.338 6.118 -0.051 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.756 4.663 -0.933 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -8.827 5.945 1.074 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -7.754 5.954 -0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.182 7.015 -0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.292 4.411 1.477 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.018 3.264 0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.594 4.742 1.894 1.00 0.00 H new ATOM 286 N ILE A 19 -7.433 6.102 -2.704 1.00 0.00 N ATOM 287 CA ILE A 19 -6.021 6.084 -3.187 1.00 0.00 C ATOM 288 C ILE A 19 -5.056 5.930 -2.008 1.00 0.00 C ATOM 289 O ILE A 19 -4.587 6.898 -1.445 1.00 0.00 O ATOM 290 CB ILE A 19 -5.826 7.433 -3.890 1.00 0.00 C ATOM 291 CG1 ILE A 19 -6.358 7.338 -5.322 1.00 0.00 C ATOM 292 CG2 ILE A 19 -4.336 7.793 -3.931 1.00 0.00 C ATOM 293 CD1 ILE A 19 -5.415 6.470 -6.161 1.00 0.00 C ATOM 0 H ILE A 19 -7.782 7.016 -2.414 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.822 5.248 -3.858 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.368 8.203 -3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.360 6.909 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.438 8.334 -5.758 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.207 8.752 -4.432 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.950 7.860 -2.914 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.790 7.023 -4.476 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.794 6.402 -7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.421 6.918 -6.172 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.358 5.471 -5.728 1.00 0.00 H new ATOM 305 N ARG A 20 -4.754 4.716 -1.636 1.00 0.00 N ATOM 306 CA ARG A 20 -3.812 4.496 -0.497 1.00 0.00 C ATOM 307 C ARG A 20 -2.379 4.353 -1.021 1.00 0.00 C ATOM 308 O ARG A 20 -2.123 4.499 -2.200 1.00 0.00 O ATOM 309 CB ARG A 20 -4.272 3.198 0.162 1.00 0.00 C ATOM 310 CG ARG A 20 -5.500 3.474 1.029 1.00 0.00 C ATOM 311 CD ARG A 20 -5.095 4.316 2.242 1.00 0.00 C ATOM 312 NE ARG A 20 -6.281 5.167 2.531 1.00 0.00 N ATOM 313 CZ ARG A 20 -6.730 5.269 3.752 1.00 0.00 C ATOM 314 NH1 ARG A 20 -5.911 5.149 4.762 1.00 0.00 N ATOM 315 NH2 ARG A 20 -7.999 5.495 3.965 1.00 0.00 N ATOM 0 H ARG A 20 -5.117 3.867 -2.069 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.816 5.329 0.206 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.511 2.456 -0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.469 2.783 0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.258 3.998 0.447 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.944 2.534 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.844 3.685 3.095 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.216 4.923 2.026 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.743 5.671 1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.920 4.975 4.597 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.263 5.229 5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.639 5.592 3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.350 5.575 4.920 1.00 0.00 H new ATOM 329 N TYR A 21 -1.442 4.068 -0.156 1.00 0.00 N ATOM 330 CA TYR A 21 -0.032 3.926 -0.621 1.00 0.00 C ATOM 331 C TYR A 21 0.511 2.526 -0.338 1.00 0.00 C ATOM 332 O TYR A 21 0.212 1.919 0.671 1.00 0.00 O ATOM 333 CB TYR A 21 0.759 4.958 0.181 1.00 0.00 C ATOM 334 CG TYR A 21 0.478 6.338 -0.352 1.00 0.00 C ATOM 335 CD1 TYR A 21 -0.606 7.069 0.143 1.00 0.00 C ATOM 336 CD2 TYR A 21 1.305 6.886 -1.339 1.00 0.00 C ATOM 337 CE1 TYR A 21 -0.865 8.354 -0.351 1.00 0.00 C ATOM 338 CE2 TYR A 21 1.046 8.169 -1.832 1.00 0.00 C ATOM 339 CZ TYR A 21 -0.038 8.904 -1.339 1.00 0.00 C ATOM 340 OH TYR A 21 -0.292 10.168 -1.827 1.00 0.00 O ATOM 0 H TYR A 21 -1.590 3.929 0.844 1.00 0.00 H new ATOM 0 HA TYR A 21 0.044 4.079 -1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.485 4.902 1.235 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.826 4.743 0.117 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.243 6.644 0.905 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.142 6.319 -1.719 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.702 8.921 0.030 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.683 8.593 -2.594 1.00 0.00 H new ATOM 0 HH TYR A 21 0.377 10.397 -2.506 1.00 0.00 H new ATOM 350 N PHE A 22 1.335 2.029 -1.219 1.00 0.00 N ATOM 351 CA PHE A 22 1.944 0.684 -1.018 1.00 0.00 C ATOM 352 C PHE A 22 3.393 0.721 -1.514 1.00 0.00 C ATOM 353 O PHE A 22 3.799 1.648 -2.186 1.00 0.00 O ATOM 354 CB PHE A 22 1.088 -0.280 -1.850 1.00 0.00 C ATOM 355 CG PHE A 22 1.492 -0.220 -3.305 1.00 0.00 C ATOM 356 CD1 PHE A 22 0.973 0.780 -4.137 1.00 0.00 C ATOM 357 CD2 PHE A 22 2.388 -1.164 -3.820 1.00 0.00 C ATOM 358 CE1 PHE A 22 1.351 0.835 -5.484 1.00 0.00 C ATOM 359 CE2 PHE A 22 2.765 -1.110 -5.167 1.00 0.00 C ATOM 360 CZ PHE A 22 2.247 -0.110 -6.000 1.00 0.00 C ATOM 0 H PHE A 22 1.615 2.502 -2.078 1.00 0.00 H new ATOM 0 HA PHE A 22 1.966 0.373 0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.205 -1.297 -1.475 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.034 -0.022 -1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.282 1.508 -3.740 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.789 -1.934 -3.178 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.952 1.606 -6.126 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.455 -1.839 -5.564 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.538 -0.068 -7.039 1.00 0.00 H new ATOM 370 N TYR A 23 4.180 -0.263 -1.188 1.00 0.00 N ATOM 371 CA TYR A 23 5.603 -0.246 -1.646 1.00 0.00 C ATOM 372 C TYR A 23 5.771 -1.060 -2.929 1.00 0.00 C ATOM 373 O TYR A 23 5.663 -2.270 -2.928 1.00 0.00 O ATOM 374 CB TYR A 23 6.410 -0.878 -0.515 1.00 0.00 C ATOM 375 CG TYR A 23 7.881 -0.755 -0.840 1.00 0.00 C ATOM 376 CD1 TYR A 23 8.535 0.469 -0.660 1.00 0.00 C ATOM 377 CD2 TYR A 23 8.585 -1.857 -1.342 1.00 0.00 C ATOM 378 CE1 TYR A 23 9.893 0.589 -0.979 1.00 0.00 C ATOM 379 CE2 TYR A 23 9.942 -1.735 -1.661 1.00 0.00 C ATOM 380 CZ TYR A 23 10.595 -0.513 -1.480 1.00 0.00 C ATOM 381 OH TYR A 23 11.932 -0.393 -1.798 1.00 0.00 O ATOM 0 H TYR A 23 3.908 -1.072 -0.630 1.00 0.00 H new ATOM 0 HA TYR A 23 5.935 0.769 -1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 23 6.189 -0.381 0.430 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.136 -1.926 -0.396 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.993 1.320 -0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.080 -2.801 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.399 1.533 -0.838 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.485 -2.585 -2.047 1.00 0.00 H new ATOM 0 HH TYR A 23 12.144 0.548 -1.972 1.00 0.00 H new ATOM 391 N ASN A 24 6.054 -0.406 -4.021 1.00 0.00 N ATOM 392 CA ASN A 24 6.251 -1.142 -5.298 1.00 0.00 C ATOM 393 C ASN A 24 7.693 -1.642 -5.380 1.00 0.00 C ATOM 394 O ASN A 24 8.572 -0.946 -5.845 1.00 0.00 O ATOM 395 CB ASN A 24 5.983 -0.112 -6.395 1.00 0.00 C ATOM 396 CG ASN A 24 6.186 -0.760 -7.765 1.00 0.00 C ATOM 397 OD1 ASN A 24 7.108 -1.528 -7.957 1.00 0.00 O ATOM 398 ND2 ASN A 24 5.356 -0.483 -8.733 1.00 0.00 N ATOM 0 H ASN A 24 6.157 0.607 -4.083 1.00 0.00 H new ATOM 0 HA ASN A 24 5.596 -2.009 -5.388 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.966 0.270 -6.309 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.654 0.739 -6.281 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.481 -0.911 -9.650 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.582 0.162 -8.572 1.00 0.00 H new ATOM 405 N ALA A 25 7.948 -2.839 -4.927 1.00 0.00 N ATOM 406 CA ALA A 25 9.342 -3.362 -4.985 1.00 0.00 C ATOM 407 C ALA A 25 9.928 -3.105 -6.374 1.00 0.00 C ATOM 408 O ALA A 25 11.128 -3.019 -6.548 1.00 0.00 O ATOM 409 CB ALA A 25 9.222 -4.860 -4.710 1.00 0.00 C ATOM 0 H ALA A 25 7.258 -3.472 -4.523 1.00 0.00 H new ATOM 0 HA ALA A 25 10.002 -2.879 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.212 -5.315 -4.737 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.778 -5.015 -3.727 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.591 -5.320 -5.470 1.00 0.00 H new ATOM 415 N LYS A 26 9.087 -2.970 -7.361 1.00 0.00 N ATOM 416 CA LYS A 26 9.589 -2.705 -8.738 1.00 0.00 C ATOM 417 C LYS A 26 9.953 -1.225 -8.882 1.00 0.00 C ATOM 418 O LYS A 26 10.739 -0.848 -9.728 1.00 0.00 O ATOM 419 CB LYS A 26 8.424 -3.061 -9.661 1.00 0.00 C ATOM 420 CG LYS A 26 8.969 -3.629 -10.971 1.00 0.00 C ATOM 421 CD LYS A 26 9.265 -5.119 -10.797 1.00 0.00 C ATOM 422 CE LYS A 26 10.755 -5.371 -11.025 1.00 0.00 C ATOM 423 NZ LYS A 26 11.022 -4.862 -12.398 1.00 0.00 N ATOM 0 H LYS A 26 8.073 -3.032 -7.273 1.00 0.00 H new ATOM 0 HA LYS A 26 10.483 -3.282 -8.973 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.773 -3.790 -9.179 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.819 -2.176 -9.859 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.245 -3.482 -11.772 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.876 -3.099 -11.260 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.979 -5.443 -9.796 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.674 -5.703 -11.502 1.00 0.00 H new ATOM 0 HE2 LYS A 26 11.362 -4.849 -10.285 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.994 -6.431 -10.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.674 -5.508 -12.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.128 -4.805 -12.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.451 -3.916 -12.340 1.00 0.00 H new ATOM 437 N ALA A 27 9.384 -0.384 -8.062 1.00 0.00 N ATOM 438 CA ALA A 27 9.695 1.071 -8.153 1.00 0.00 C ATOM 439 C ALA A 27 10.829 1.433 -7.192 1.00 0.00 C ATOM 440 O ALA A 27 11.577 2.364 -7.421 1.00 0.00 O ATOM 441 CB ALA A 27 8.402 1.778 -7.743 1.00 0.00 C ATOM 0 H ALA A 27 8.718 -0.641 -7.334 1.00 0.00 H new ATOM 0 HA ALA A 27 10.021 1.360 -9.152 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.549 2.857 -7.784 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.600 1.495 -8.425 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.134 1.487 -6.727 1.00 0.00 H new ATOM 447 N GLY A 28 10.960 0.710 -6.114 1.00 0.00 N ATOM 448 CA GLY A 28 12.044 1.020 -5.140 1.00 0.00 C ATOM 449 C GLY A 28 11.506 1.967 -4.064 1.00 0.00 C ATOM 450 O GLY A 28 12.209 2.343 -3.147 1.00 0.00 O ATOM 0 H GLY A 28 10.365 -0.080 -5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.410 0.101 -4.681 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.889 1.478 -5.654 1.00 0.00 H new ATOM 454 N LEU A 29 10.261 2.347 -4.162 1.00 0.00 N ATOM 455 CA LEU A 29 9.675 3.258 -3.149 1.00 0.00 C ATOM 456 C LEU A 29 8.171 3.004 -3.030 1.00 0.00 C ATOM 457 O LEU A 29 7.696 1.910 -3.263 1.00 0.00 O ATOM 458 CB LEU A 29 9.966 4.674 -3.655 1.00 0.00 C ATOM 459 CG LEU A 29 8.972 5.081 -4.746 1.00 0.00 C ATOM 460 CD1 LEU A 29 9.487 6.342 -5.432 1.00 0.00 C ATOM 461 CD2 LEU A 29 8.841 3.965 -5.784 1.00 0.00 C ATOM 0 H LEU A 29 9.624 2.062 -4.906 1.00 0.00 H new ATOM 0 HA LEU A 29 10.097 3.105 -2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.910 5.379 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.982 4.723 -4.047 1.00 0.00 H new ATOM 0 HG LEU A 29 7.996 5.263 -4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.788 6.643 -6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.580 7.143 -4.699 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.462 6.142 -5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.131 4.266 -6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.813 3.776 -6.240 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.485 3.056 -5.298 1.00 0.00 H new ATOM 473 N CYS A 30 7.426 4.000 -2.666 1.00 0.00 N ATOM 474 CA CYS A 30 5.955 3.815 -2.516 1.00 0.00 C ATOM 475 C CYS A 30 5.185 4.551 -3.612 1.00 0.00 C ATOM 476 O CYS A 30 5.633 5.541 -4.157 1.00 0.00 O ATOM 477 CB CYS A 30 5.618 4.410 -1.150 1.00 0.00 C ATOM 478 SG CYS A 30 6.321 3.375 0.156 1.00 0.00 S ATOM 0 H CYS A 30 7.768 4.939 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 30 5.678 2.764 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.013 5.423 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.537 4.480 -1.030 1.00 0.00 H new ATOM 483 N GLN A 31 4.013 4.071 -3.917 1.00 0.00 N ATOM 484 CA GLN A 31 3.168 4.721 -4.954 1.00 0.00 C ATOM 485 C GLN A 31 1.704 4.627 -4.523 1.00 0.00 C ATOM 486 O GLN A 31 1.386 4.003 -3.530 1.00 0.00 O ATOM 487 CB GLN A 31 3.412 3.916 -6.232 1.00 0.00 C ATOM 488 CG GLN A 31 4.628 4.483 -6.967 1.00 0.00 C ATOM 489 CD GLN A 31 5.121 3.470 -8.001 1.00 0.00 C ATOM 490 OE1 GLN A 31 4.409 2.550 -8.355 1.00 0.00 O ATOM 491 NE2 GLN A 31 6.316 3.602 -8.506 1.00 0.00 N ATOM 0 H GLN A 31 3.600 3.244 -3.485 1.00 0.00 H new ATOM 0 HA GLN A 31 3.404 5.775 -5.102 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.578 2.867 -5.988 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.533 3.958 -6.875 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.365 5.420 -7.458 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.423 4.708 -6.256 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.913 4.374 -8.209 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.654 2.933 -9.198 1.00 0.00 H new ATOM 500 N THR A 32 0.806 5.238 -5.240 1.00 0.00 N ATOM 501 CA THR A 32 -0.624 5.162 -4.833 1.00 0.00 C ATOM 502 C THR A 32 -1.346 4.059 -5.604 1.00 0.00 C ATOM 503 O THR A 32 -1.084 3.821 -6.766 1.00 0.00 O ATOM 504 CB THR A 32 -1.214 6.529 -5.182 1.00 0.00 C ATOM 505 OG1 THR A 32 -0.568 7.041 -6.338 1.00 0.00 O ATOM 506 CG2 THR A 32 -1.009 7.490 -4.011 1.00 0.00 C ATOM 0 H THR A 32 0.996 5.782 -6.082 1.00 0.00 H new ATOM 0 HA THR A 32 -0.731 4.928 -3.774 1.00 0.00 H new ATOM 0 HB THR A 32 -2.281 6.425 -5.379 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.947 7.916 -6.564 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.430 8.464 -4.261 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.508 7.096 -3.125 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.057 7.596 -3.810 1.00 0.00 H new ATOM 514 N PHE A 33 -2.264 3.392 -4.963 1.00 0.00 N ATOM 515 CA PHE A 33 -3.023 2.311 -5.651 1.00 0.00 C ATOM 516 C PHE A 33 -4.499 2.388 -5.254 1.00 0.00 C ATOM 517 O PHE A 33 -4.860 3.031 -4.288 1.00 0.00 O ATOM 518 CB PHE A 33 -2.379 0.996 -5.197 1.00 0.00 C ATOM 519 CG PHE A 33 -2.885 0.586 -3.830 1.00 0.00 C ATOM 520 CD1 PHE A 33 -2.230 1.024 -2.670 1.00 0.00 C ATOM 521 CD2 PHE A 33 -4.003 -0.251 -3.726 1.00 0.00 C ATOM 522 CE1 PHE A 33 -2.695 0.629 -1.411 1.00 0.00 C ATOM 523 CE2 PHE A 33 -4.467 -0.649 -2.466 1.00 0.00 C ATOM 524 CZ PHE A 33 -3.814 -0.207 -1.307 1.00 0.00 C ATOM 0 H PHE A 33 -2.522 3.549 -3.989 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.986 2.398 -6.737 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.599 0.211 -5.920 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.295 1.109 -5.169 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.366 1.667 -2.749 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.508 -0.590 -4.619 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.191 0.969 -0.519 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -5.328 -1.296 -2.387 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.173 -0.511 -0.335 1.00 0.00 H new ATOM 534 N VAL A 34 -5.356 1.765 -6.009 1.00 0.00 N ATOM 535 CA VAL A 34 -6.813 1.829 -5.692 1.00 0.00 C ATOM 536 C VAL A 34 -7.164 0.925 -4.510 1.00 0.00 C ATOM 537 O VAL A 34 -7.338 -0.268 -4.657 1.00 0.00 O ATOM 538 CB VAL A 34 -7.518 1.350 -6.960 1.00 0.00 C ATOM 539 CG1 VAL A 34 -9.007 1.146 -6.672 1.00 0.00 C ATOM 540 CG2 VAL A 34 -7.351 2.401 -8.058 1.00 0.00 C ATOM 0 H VAL A 34 -5.114 1.214 -6.832 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.116 2.836 -5.406 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.080 0.407 -7.286 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.509 0.804 -7.577 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.127 0.400 -5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.447 2.089 -6.347 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.853 2.063 -8.965 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.790 3.343 -7.730 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.291 2.547 -8.263 1.00 0.00 H new ATOM 550 N TYR A 35 -7.288 1.493 -3.343 1.00 0.00 N ATOM 551 CA TYR A 35 -7.644 0.676 -2.150 1.00 0.00 C ATOM 552 C TYR A 35 -9.161 0.447 -2.120 1.00 0.00 C ATOM 553 O TYR A 35 -9.931 1.298 -2.517 1.00 0.00 O ATOM 554 CB TYR A 35 -7.195 1.516 -0.955 1.00 0.00 C ATOM 555 CG TYR A 35 -7.672 0.876 0.325 1.00 0.00 C ATOM 556 CD1 TYR A 35 -7.706 -0.518 0.439 1.00 0.00 C ATOM 557 CD2 TYR A 35 -8.083 1.677 1.396 1.00 0.00 C ATOM 558 CE1 TYR A 35 -8.151 -1.111 1.626 1.00 0.00 C ATOM 559 CE2 TYR A 35 -8.526 1.083 2.584 1.00 0.00 C ATOM 560 CZ TYR A 35 -8.561 -0.309 2.698 1.00 0.00 C ATOM 561 OH TYR A 35 -9.002 -0.895 3.868 1.00 0.00 O ATOM 0 H TYR A 35 -7.158 2.489 -3.164 1.00 0.00 H new ATOM 0 HA TYR A 35 -7.172 -0.307 -2.150 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.108 1.602 -0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.594 2.527 -1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -7.389 -1.136 -0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.059 2.753 1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -8.178 -2.187 1.715 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.841 1.701 3.412 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.697 -0.335 4.273 1.00 0.00 H new ATOM 571 N GLY A 36 -9.595 -0.699 -1.671 1.00 0.00 N ATOM 572 CA GLY A 36 -11.061 -0.978 -1.641 1.00 0.00 C ATOM 573 C GLY A 36 -11.675 -0.464 -0.337 1.00 0.00 C ATOM 574 O GLY A 36 -12.849 -0.656 -0.086 1.00 0.00 O ATOM 0 H GLY A 36 -9.001 -1.452 -1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.546 -0.500 -2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.236 -2.050 -1.735 1.00 0.00 H new ATOM 578 N ALA A 37 -10.894 0.181 0.495 1.00 0.00 N ATOM 579 CA ALA A 37 -11.420 0.715 1.797 1.00 0.00 C ATOM 580 C ALA A 37 -11.543 -0.403 2.847 1.00 0.00 C ATOM 581 O ALA A 37 -11.513 -0.149 4.035 1.00 0.00 O ATOM 582 CB ALA A 37 -12.795 1.315 1.484 1.00 0.00 C ATOM 0 H ALA A 37 -9.904 0.364 0.329 1.00 0.00 H new ATOM 0 HA ALA A 37 -10.744 1.460 2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -13.231 1.722 2.397 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -12.685 2.111 0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -13.448 0.539 1.085 1.00 0.00 H new ATOM 588 N CYS A 38 -11.678 -1.633 2.427 1.00 0.00 N ATOM 589 CA CYS A 38 -11.799 -2.753 3.410 1.00 0.00 C ATOM 590 C CYS A 38 -10.930 -3.934 2.965 1.00 0.00 C ATOM 591 O CYS A 38 -10.433 -3.968 1.857 1.00 0.00 O ATOM 592 CB CYS A 38 -13.286 -3.163 3.442 1.00 0.00 C ATOM 593 SG CYS A 38 -14.158 -2.650 1.930 1.00 0.00 S ATOM 0 H CYS A 38 -11.710 -1.912 1.446 1.00 0.00 H new ATOM 0 HA CYS A 38 -11.462 -2.446 4.400 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -13.363 -4.244 3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -13.769 -2.715 4.310 1.00 0.00 H new ATOM 598 N ARG A 39 -10.736 -4.902 3.822 1.00 0.00 N ATOM 599 CA ARG A 39 -9.891 -6.071 3.440 1.00 0.00 C ATOM 600 C ARG A 39 -8.510 -5.585 2.993 1.00 0.00 C ATOM 601 O ARG A 39 -7.971 -6.036 2.003 1.00 0.00 O ATOM 602 CB ARG A 39 -10.629 -6.730 2.274 1.00 0.00 C ATOM 603 CG ARG A 39 -11.518 -7.858 2.801 1.00 0.00 C ATOM 604 CD ARG A 39 -10.857 -9.205 2.508 1.00 0.00 C ATOM 605 NE ARG A 39 -10.528 -9.769 3.846 1.00 0.00 N ATOM 606 CZ ARG A 39 -11.113 -10.860 4.254 1.00 0.00 C ATOM 607 NH1 ARG A 39 -12.416 -10.927 4.288 1.00 0.00 N ATOM 608 NH2 ARG A 39 -10.396 -11.886 4.626 1.00 0.00 N ATOM 0 H ARG A 39 -11.124 -4.934 4.765 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.739 -6.765 4.267 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.235 -5.991 1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.913 -7.124 1.553 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.673 -7.742 3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.500 -7.812 2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.528 -9.863 1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.961 -9.081 1.900 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.845 -9.302 4.443 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.976 -10.126 3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.875 -11.780 4.607 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.378 -11.834 4.597 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.854 -12.740 4.945 1.00 0.00 H new ATOM 622 N ALA A 40 -7.940 -4.658 3.714 1.00 0.00 N ATOM 623 CA ALA A 40 -6.600 -4.125 3.329 1.00 0.00 C ATOM 624 C ALA A 40 -5.475 -4.994 3.896 1.00 0.00 C ATOM 625 O ALA A 40 -5.676 -5.790 4.791 1.00 0.00 O ATOM 626 CB ALA A 40 -6.543 -2.731 3.950 1.00 0.00 C ATOM 0 H ALA A 40 -8.344 -4.246 4.555 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.469 -4.112 2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.586 -2.266 3.714 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.352 -2.120 3.548 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.651 -2.810 5.032 1.00 0.00 H new ATOM 632 N LYS A 41 -4.285 -4.827 3.385 1.00 0.00 N ATOM 633 CA LYS A 41 -3.128 -5.617 3.893 1.00 0.00 C ATOM 634 C LYS A 41 -2.111 -4.662 4.521 1.00 0.00 C ATOM 635 O LYS A 41 -2.406 -3.510 4.767 1.00 0.00 O ATOM 636 CB LYS A 41 -2.533 -6.301 2.661 1.00 0.00 C ATOM 637 CG LYS A 41 -3.636 -7.046 1.905 1.00 0.00 C ATOM 638 CD LYS A 41 -3.002 -8.054 0.942 1.00 0.00 C ATOM 639 CE LYS A 41 -3.673 -9.419 1.111 1.00 0.00 C ATOM 640 NZ LYS A 41 -2.936 -10.325 0.187 1.00 0.00 N ATOM 0 H LYS A 41 -4.064 -4.174 2.634 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.414 -6.346 4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.068 -5.560 2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.750 -6.997 2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.290 -7.561 2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.255 -6.339 1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.112 -7.709 -0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.933 -8.136 1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.607 -9.767 2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.732 -9.373 0.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.338 -11.282 0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.022 -9.972 -0.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.932 -10.354 0.457 1.00 0.00 H new ATOM 654 N ARG A 42 -0.916 -5.116 4.778 1.00 0.00 N ATOM 655 CA ARG A 42 0.094 -4.204 5.384 1.00 0.00 C ATOM 656 C ARG A 42 0.654 -3.255 4.321 1.00 0.00 C ATOM 657 O ARG A 42 1.217 -2.222 4.622 1.00 0.00 O ATOM 658 CB ARG A 42 1.187 -5.124 5.948 1.00 0.00 C ATOM 659 CG ARG A 42 2.284 -5.361 4.939 1.00 0.00 C ATOM 660 CD ARG A 42 1.791 -6.194 3.771 1.00 0.00 C ATOM 661 NE ARG A 42 1.756 -7.592 4.283 1.00 0.00 N ATOM 662 CZ ARG A 42 1.021 -8.489 3.684 1.00 0.00 C ATOM 663 NH1 ARG A 42 -0.223 -8.652 4.039 1.00 0.00 N ATOM 664 NH2 ARG A 42 1.532 -9.222 2.734 1.00 0.00 N ATOM 0 H ARG A 42 -0.597 -6.068 4.597 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.331 -3.574 6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.610 -4.679 6.849 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.747 -6.078 6.240 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.657 -4.404 4.574 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.121 -5.867 5.421 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.804 -5.869 3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.457 -6.104 2.913 1.00 0.00 H new ATOM 0 HE ARG A 42 2.307 -7.849 5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.620 -8.079 4.784 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.799 -9.352 3.572 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.506 -9.094 2.459 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.958 -9.923 2.266 1.00 0.00 H new ATOM 678 N ASN A 43 0.510 -3.614 3.081 1.00 0.00 N ATOM 679 CA ASN A 43 1.031 -2.748 1.984 1.00 0.00 C ATOM 680 C ASN A 43 -0.072 -1.797 1.523 1.00 0.00 C ATOM 681 O ASN A 43 -0.405 -1.717 0.358 1.00 0.00 O ATOM 682 CB ASN A 43 1.421 -3.710 0.862 1.00 0.00 C ATOM 683 CG ASN A 43 2.652 -3.168 0.132 1.00 0.00 C ATOM 684 OD1 ASN A 43 2.747 -1.986 -0.133 1.00 0.00 O ATOM 685 ND2 ASN A 43 3.607 -3.987 -0.206 1.00 0.00 N ATOM 0 H ASN A 43 0.053 -4.473 2.774 1.00 0.00 H new ATOM 0 HA ASN A 43 1.879 -2.138 2.296 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.633 -4.697 1.272 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.592 -3.826 0.163 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.432 -3.636 -0.692 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.530 -4.980 0.015 1.00 0.00 H new ATOM 692 N ASN A 44 -0.635 -1.081 2.449 1.00 0.00 N ATOM 693 CA ASN A 44 -1.723 -0.116 2.130 1.00 0.00 C ATOM 694 C ASN A 44 -1.636 1.029 3.137 1.00 0.00 C ATOM 695 O ASN A 44 -2.447 1.151 4.033 1.00 0.00 O ATOM 696 CB ASN A 44 -3.016 -0.918 2.311 1.00 0.00 C ATOM 697 CG ASN A 44 -4.228 0.016 2.264 1.00 0.00 C ATOM 698 OD1 ASN A 44 -4.089 1.218 2.369 1.00 0.00 O ATOM 699 ND2 ASN A 44 -5.421 -0.496 2.105 1.00 0.00 N ATOM 0 H ASN A 44 -0.383 -1.123 3.436 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.666 0.310 1.128 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.098 -1.672 1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.993 -1.449 3.263 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.237 0.115 2.069 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.535 -1.506 2.017 1.00 0.00 H new ATOM 706 N PHE A 45 -0.627 1.845 3.013 1.00 0.00 N ATOM 707 CA PHE A 45 -0.442 2.963 3.978 1.00 0.00 C ATOM 708 C PHE A 45 -1.271 4.181 3.555 1.00 0.00 C ATOM 709 O PHE A 45 -1.398 4.486 2.387 1.00 0.00 O ATOM 710 CB PHE A 45 1.063 3.257 3.937 1.00 0.00 C ATOM 711 CG PHE A 45 1.838 1.951 4.009 1.00 0.00 C ATOM 712 CD1 PHE A 45 2.124 1.366 5.252 1.00 0.00 C ATOM 713 CD2 PHE A 45 2.262 1.321 2.831 1.00 0.00 C ATOM 714 CE1 PHE A 45 2.833 0.153 5.314 1.00 0.00 C ATOM 715 CE2 PHE A 45 2.969 0.108 2.893 1.00 0.00 C ATOM 716 CZ PHE A 45 3.256 -0.478 4.134 1.00 0.00 C ATOM 0 H PHE A 45 0.081 1.785 2.281 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.777 2.714 4.985 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.315 3.791 3.021 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.341 3.903 4.770 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.799 1.848 6.162 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.045 1.769 1.873 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.053 -0.294 6.272 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.292 -0.374 1.982 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.800 -1.410 4.182 1.00 0.00 H new ATOM 726 N LYS A 46 -1.851 4.865 4.506 1.00 0.00 N ATOM 727 CA LYS A 46 -2.693 6.054 4.178 1.00 0.00 C ATOM 728 C LYS A 46 -1.843 7.177 3.581 1.00 0.00 C ATOM 729 O LYS A 46 -2.342 8.038 2.883 1.00 0.00 O ATOM 730 CB LYS A 46 -3.289 6.497 5.514 1.00 0.00 C ATOM 731 CG LYS A 46 -4.227 7.684 5.284 1.00 0.00 C ATOM 732 CD LYS A 46 -4.264 8.558 6.537 1.00 0.00 C ATOM 733 CE LYS A 46 -4.215 10.035 6.135 1.00 0.00 C ATOM 734 NZ LYS A 46 -3.662 10.737 7.326 1.00 0.00 N ATOM 0 H LYS A 46 -1.778 4.650 5.500 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.459 5.815 3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.834 5.672 5.973 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.493 6.777 6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.887 8.269 4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.230 7.328 5.047 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.171 8.356 7.107 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.420 8.319 7.185 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.584 10.186 5.259 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.207 10.409 5.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.597 11.756 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.287 10.581 8.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.715 10.365 7.539 1.00 0.00 H new ATOM 748 N SER A 47 -0.570 7.182 3.850 1.00 0.00 N ATOM 749 CA SER A 47 0.297 8.260 3.295 1.00 0.00 C ATOM 750 C SER A 47 1.666 7.702 2.921 1.00 0.00 C ATOM 751 O SER A 47 2.122 6.722 3.473 1.00 0.00 O ATOM 752 CB SER A 47 0.425 9.287 4.417 1.00 0.00 C ATOM 753 OG SER A 47 1.103 8.697 5.518 1.00 0.00 O ATOM 0 H SER A 47 -0.092 6.490 4.427 1.00 0.00 H new ATOM 0 HA SER A 47 -0.123 8.697 2.389 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.972 10.162 4.065 1.00 0.00 H new ATOM 0 HB3 SER A 47 -0.562 9.631 4.725 1.00 0.00 H new ATOM 0 HG SER A 47 1.189 9.354 6.240 1.00 0.00 H new ATOM 759 N ALA A 48 2.323 8.326 1.988 1.00 0.00 N ATOM 760 CA ALA A 48 3.667 7.838 1.578 1.00 0.00 C ATOM 761 C ALA A 48 4.592 7.793 2.794 1.00 0.00 C ATOM 762 O ALA A 48 5.493 6.983 2.872 1.00 0.00 O ATOM 763 CB ALA A 48 4.165 8.864 0.559 1.00 0.00 C ATOM 0 H ALA A 48 1.989 9.152 1.491 1.00 0.00 H new ATOM 0 HA ALA A 48 3.639 6.833 1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.155 8.575 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.476 8.903 -0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.219 9.846 1.028 1.00 0.00 H new ATOM 769 N GLU A 49 4.372 8.658 3.745 1.00 0.00 N ATOM 770 CA GLU A 49 5.238 8.671 4.960 1.00 0.00 C ATOM 771 C GLU A 49 5.073 7.367 5.746 1.00 0.00 C ATOM 772 O GLU A 49 6.006 6.868 6.342 1.00 0.00 O ATOM 773 CB GLU A 49 4.741 9.857 5.786 1.00 0.00 C ATOM 774 CG GLU A 49 5.897 10.428 6.609 1.00 0.00 C ATOM 775 CD GLU A 49 5.387 11.587 7.467 1.00 0.00 C ATOM 776 OE1 GLU A 49 4.299 11.467 8.005 1.00 0.00 O ATOM 777 OE2 GLU A 49 6.094 12.577 7.570 1.00 0.00 O ATOM 0 H GLU A 49 3.630 9.357 3.734 1.00 0.00 H new ATOM 0 HA GLU A 49 6.295 8.759 4.710 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.334 10.626 5.129 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.933 9.541 6.446 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.324 9.652 7.244 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.693 10.773 5.948 1.00 0.00 H new ATOM 784 N ASP A 50 3.894 6.809 5.745 1.00 0.00 N ATOM 785 CA ASP A 50 3.669 5.537 6.489 1.00 0.00 C ATOM 786 C ASP A 50 4.198 4.363 5.669 1.00 0.00 C ATOM 787 O ASP A 50 4.629 3.359 6.202 1.00 0.00 O ATOM 788 CB ASP A 50 2.151 5.440 6.658 1.00 0.00 C ATOM 789 CG ASP A 50 1.784 4.075 7.245 1.00 0.00 C ATOM 790 OD1 ASP A 50 2.651 3.454 7.837 1.00 0.00 O ATOM 791 OD2 ASP A 50 0.642 3.675 7.093 1.00 0.00 O ATOM 0 H ASP A 50 3.076 7.179 5.261 1.00 0.00 H new ATOM 0 HA ASP A 50 4.182 5.515 7.450 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.797 6.236 7.313 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.659 5.577 5.695 1.00 0.00 H new ATOM 796 N CYS A 51 4.185 4.492 4.372 1.00 0.00 N ATOM 797 CA CYS A 51 4.698 3.396 3.505 1.00 0.00 C ATOM 798 C CYS A 51 6.219 3.502 3.398 1.00 0.00 C ATOM 799 O CYS A 51 6.928 2.523 3.496 1.00 0.00 O ATOM 800 CB CYS A 51 4.047 3.622 2.140 1.00 0.00 C ATOM 801 SG CYS A 51 4.720 2.434 0.951 1.00 0.00 S ATOM 0 H CYS A 51 3.840 5.312 3.874 1.00 0.00 H new ATOM 0 HA CYS A 51 4.465 2.407 3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.966 3.505 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.234 4.640 1.799 1.00 0.00 H new ATOM 806 N MET A 52 6.723 4.693 3.200 1.00 0.00 N ATOM 807 CA MET A 52 8.202 4.864 3.090 1.00 0.00 C ATOM 808 C MET A 52 8.863 4.580 4.442 1.00 0.00 C ATOM 809 O MET A 52 9.800 3.813 4.533 1.00 0.00 O ATOM 810 CB MET A 52 8.413 6.322 2.679 1.00 0.00 C ATOM 811 CG MET A 52 9.456 6.389 1.561 1.00 0.00 C ATOM 812 SD MET A 52 11.005 5.649 2.133 1.00 0.00 S ATOM 813 CE MET A 52 11.372 4.704 0.634 1.00 0.00 C ATOM 0 H MET A 52 6.177 5.550 3.110 1.00 0.00 H new ATOM 0 HA MET A 52 8.644 4.178 2.368 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.472 6.756 2.340 1.00 0.00 H new ATOM 0 HB3 MET A 52 8.744 6.909 3.536 1.00 0.00 H new ATOM 0 HG2 MET A 52 9.093 5.862 0.679 1.00 0.00 H new ATOM 0 HG3 MET A 52 9.623 7.425 1.267 1.00 0.00 H new ATOM 0 HE1 MET A 52 12.306 4.158 0.768 1.00 0.00 H new ATOM 0 HE2 MET A 52 10.564 3.998 0.442 1.00 0.00 H new ATOM 0 HE3 MET A 52 11.468 5.385 -0.211 1.00 0.00 H new ATOM 823 N ARG A 53 8.376 5.180 5.497 1.00 0.00 N ATOM 824 CA ARG A 53 8.979 4.920 6.835 1.00 0.00 C ATOM 825 C ARG A 53 8.866 3.430 7.163 1.00 0.00 C ATOM 826 O ARG A 53 9.627 2.893 7.943 1.00 0.00 O ATOM 827 CB ARG A 53 8.156 5.755 7.818 1.00 0.00 C ATOM 828 CG ARG A 53 9.002 6.072 9.054 1.00 0.00 C ATOM 829 CD ARG A 53 8.634 5.111 10.187 1.00 0.00 C ATOM 830 NE ARG A 53 7.247 5.490 10.575 1.00 0.00 N ATOM 831 CZ ARG A 53 6.962 5.728 11.826 1.00 0.00 C ATOM 832 NH1 ARG A 53 7.540 5.034 12.769 1.00 0.00 N ATOM 833 NH2 ARG A 53 6.104 6.660 12.136 1.00 0.00 N ATOM 0 H ARG A 53 7.593 5.834 5.489 1.00 0.00 H new ATOM 0 HA ARG A 53 10.036 5.184 6.877 1.00 0.00 H new ATOM 0 HB2 ARG A 53 7.829 6.679 7.341 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.257 5.211 8.109 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.062 5.980 8.815 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.834 7.102 9.368 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.682 4.073 9.856 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.321 5.210 11.028 1.00 0.00 H new ATOM 0 HE ARG A 53 6.520 5.564 9.863 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.213 4.307 12.527 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.318 5.219 13.747 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.654 7.204 11.400 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.883 6.844 13.114 1.00 0.00 H new ATOM 847 N THR A 54 7.922 2.760 6.558 1.00 0.00 N ATOM 848 CA THR A 54 7.749 1.302 6.814 1.00 0.00 C ATOM 849 C THR A 54 8.507 0.495 5.755 1.00 0.00 C ATOM 850 O THR A 54 9.177 -0.473 6.054 1.00 0.00 O ATOM 851 CB THR A 54 6.241 1.055 6.696 1.00 0.00 C ATOM 852 OG1 THR A 54 5.599 1.469 7.894 1.00 0.00 O ATOM 853 CG2 THR A 54 5.981 -0.433 6.464 1.00 0.00 C ATOM 0 H THR A 54 7.260 3.163 5.894 1.00 0.00 H new ATOM 0 HA THR A 54 8.136 1.001 7.788 1.00 0.00 H new ATOM 0 HB THR A 54 5.845 1.625 5.856 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.038 2.251 7.711 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.908 -0.606 6.380 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.472 -0.749 5.544 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.377 -1.007 7.302 1.00 0.00 H new ATOM 861 N CYS A 55 8.390 0.885 4.517 1.00 0.00 N ATOM 862 CA CYS A 55 9.086 0.147 3.428 1.00 0.00 C ATOM 863 C CYS A 55 10.356 0.897 3.012 1.00 0.00 C ATOM 864 O CYS A 55 10.858 0.729 1.918 1.00 0.00 O ATOM 865 CB CYS A 55 8.082 0.122 2.277 1.00 0.00 C ATOM 866 SG CYS A 55 6.509 -0.557 2.863 1.00 0.00 S ATOM 0 H CYS A 55 7.839 1.687 4.211 1.00 0.00 H new ATOM 0 HA CYS A 55 9.392 -0.854 3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 55 7.933 1.129 1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.468 -0.483 1.456 1.00 0.00 H new