USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 250 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 28 HIS : no HD1:sc= -0.187 X(o=-0.19,f=-0.021) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.118 USER MOD Single : A 17 TYR OH : rot 43:sc=0.000611 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0375) USER MOD Single : A 32 MET CE :methyl 140:sc= -0.698 (180deg=-3.93!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -136:sc= 0.773 (180deg=-1.4) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 -1.052 3.296 -2.804 1.00 0.00 N ATOM 73 CA LEU A 6 -0.283 2.926 -4.029 1.00 0.00 C ATOM 74 C LEU A 6 -1.220 2.618 -5.197 1.00 0.00 C ATOM 75 O LEU A 6 -2.421 2.527 -5.043 1.00 0.00 O ATOM 76 CB LEU A 6 0.497 1.666 -3.646 1.00 0.00 C ATOM 77 CG LEU A 6 1.457 1.971 -2.495 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.521 0.875 -2.420 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.138 3.324 -2.728 1.00 0.00 C ATOM 0 HA LEU A 6 0.366 3.741 -4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.194 0.876 -3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.055 1.298 -4.507 1.00 0.00 H new ATOM 0 HG LEU A 6 0.897 2.007 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.207 1.089 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.040 -0.088 -2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.075 0.841 -3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.820 3.535 -1.904 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.697 3.294 -3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.382 4.107 -2.782 1.00 0.00 H new ATOM 91 N ASP A 7 -0.665 2.440 -6.363 1.00 0.00 N ATOM 92 CA ASP A 7 -1.499 2.118 -7.553 1.00 0.00 C ATOM 93 C ASP A 7 -1.366 0.628 -7.874 1.00 0.00 C ATOM 94 O ASP A 7 -1.747 0.172 -8.934 1.00 0.00 O ATOM 95 CB ASP A 7 -0.917 2.964 -8.685 1.00 0.00 C ATOM 96 CG ASP A 7 -1.975 3.162 -9.772 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.452 2.168 -10.295 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.289 4.304 -10.064 1.00 0.00 O ATOM 0 H ASP A 7 0.337 2.504 -6.543 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.557 2.328 -7.398 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.591 3.930 -8.300 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.038 2.474 -9.104 1.00 0.00 H new ATOM 103 N LEU A 8 -0.819 -0.133 -6.962 1.00 0.00 N ATOM 104 CA LEU A 8 -0.650 -1.594 -7.210 1.00 0.00 C ATOM 105 C LEU A 8 -1.699 -2.392 -6.438 1.00 0.00 C ATOM 106 O LEU A 8 -2.118 -2.014 -5.361 1.00 0.00 O ATOM 107 CB LEU A 8 0.752 -1.925 -6.698 1.00 0.00 C ATOM 108 CG LEU A 8 1.785 -1.089 -7.452 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.091 -1.063 -6.657 1.00 0.00 C ATOM 110 CD2 LEU A 8 2.038 -1.708 -8.828 1.00 0.00 C ATOM 0 H LEU A 8 -0.482 0.195 -6.057 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.772 -1.846 -8.263 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.816 -1.723 -5.629 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.959 -2.986 -6.835 1.00 0.00 H new ATOM 0 HG LEU A 8 1.412 -0.072 -7.576 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.831 -0.467 -7.192 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.911 -0.623 -5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.463 -2.080 -6.536 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.775 -1.111 -9.365 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.413 -2.724 -8.706 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.107 -1.730 -9.394 1.00 0.00 H new ATOM 122 N ALA A 9 -2.121 -3.498 -6.981 1.00 0.00 N ATOM 123 CA ALA A 9 -3.139 -4.330 -6.285 1.00 0.00 C ATOM 124 C ALA A 9 -2.513 -5.010 -5.064 1.00 0.00 C ATOM 125 O ALA A 9 -1.316 -5.205 -4.998 1.00 0.00 O ATOM 126 CB ALA A 9 -3.565 -5.369 -7.321 1.00 0.00 C ATOM 0 H ALA A 9 -1.804 -3.863 -7.879 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.984 -3.744 -5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.318 -6.027 -6.888 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.982 -4.864 -8.192 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.699 -5.958 -7.623 1.00 0.00 H new ATOM 132 N CYS A 10 -3.310 -5.372 -4.095 1.00 0.00 N ATOM 133 CA CYS A 10 -2.747 -6.038 -2.885 1.00 0.00 C ATOM 134 C CYS A 10 -2.805 -7.560 -3.042 1.00 0.00 C ATOM 135 O CYS A 10 -3.158 -8.074 -4.086 1.00 0.00 O ATOM 136 CB CYS A 10 -3.632 -5.573 -1.725 1.00 0.00 C ATOM 137 SG CYS A 10 -5.239 -6.403 -1.807 1.00 0.00 S ATOM 0 H CYS A 10 -4.321 -5.236 -4.088 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.701 -5.781 -2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.147 -5.794 -0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.768 -4.492 -1.770 1.00 0.00 H new ATOM 142 N GLY A 11 -2.458 -8.285 -2.015 1.00 0.00 N ATOM 143 CA GLY A 11 -2.489 -9.772 -2.106 1.00 0.00 C ATOM 144 C GLY A 11 -1.325 -10.352 -1.301 1.00 0.00 C ATOM 145 O GLY A 11 -1.348 -11.496 -0.892 1.00 0.00 O ATOM 0 H GLY A 11 -2.154 -7.912 -1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.436 -10.152 -1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.418 -10.086 -3.147 1.00 0.00 H new ATOM 149 N ALA A 12 -0.309 -9.568 -1.070 1.00 0.00 N ATOM 150 CA ALA A 12 0.859 -10.068 -0.290 1.00 0.00 C ATOM 151 C ALA A 12 1.462 -8.931 0.540 1.00 0.00 C ATOM 152 O ALA A 12 2.021 -7.992 0.010 1.00 0.00 O ATOM 153 CB ALA A 12 1.858 -10.553 -1.342 1.00 0.00 C ATOM 0 H ALA A 12 -0.236 -8.601 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 12 0.585 -10.860 0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.750 -10.938 -0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.403 -11.344 -1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.134 -9.723 -1.992 1.00 0.00 H new ATOM 159 N SER A 13 1.352 -9.007 1.839 1.00 0.00 N ATOM 160 CA SER A 13 1.918 -7.929 2.701 1.00 0.00 C ATOM 161 C SER A 13 3.304 -7.520 2.195 1.00 0.00 C ATOM 162 O SER A 13 3.593 -6.352 2.025 1.00 0.00 O ATOM 163 CB SER A 13 2.014 -8.546 4.097 1.00 0.00 C ATOM 164 OG SER A 13 1.962 -9.963 3.991 1.00 0.00 O ATOM 0 H SER A 13 0.895 -9.769 2.341 1.00 0.00 H new ATOM 0 HA SER A 13 1.302 -7.030 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.943 -8.240 4.579 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.197 -8.187 4.723 1.00 0.00 H new ATOM 0 HG SER A 13 2.025 -10.360 4.885 1.00 0.00 H new ATOM 170 N ARG A 14 4.162 -8.471 1.950 1.00 0.00 N ATOM 171 CA ARG A 14 5.525 -8.128 1.452 1.00 0.00 C ATOM 172 C ARG A 14 5.424 -7.429 0.095 1.00 0.00 C ATOM 173 O ARG A 14 6.077 -6.434 -0.152 1.00 0.00 O ATOM 174 CB ARG A 14 6.247 -9.467 1.315 1.00 0.00 C ATOM 175 CG ARG A 14 6.362 -10.126 2.691 1.00 0.00 C ATOM 176 CD ARG A 14 7.402 -9.378 3.529 1.00 0.00 C ATOM 177 NE ARG A 14 7.019 -9.644 4.944 1.00 0.00 N ATOM 178 CZ ARG A 14 7.327 -10.783 5.506 1.00 0.00 C ATOM 179 NH1 ARG A 14 7.965 -11.698 4.828 1.00 0.00 N ATOM 180 NH2 ARG A 14 6.993 -11.007 6.748 1.00 0.00 N ATOM 0 H ARG A 14 3.980 -9.467 2.072 1.00 0.00 H new ATOM 0 HA ARG A 14 6.054 -7.451 2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.702 -10.118 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.238 -9.316 0.888 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.395 -10.112 3.195 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.650 -11.172 2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.410 -9.736 3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.391 -8.310 3.311 1.00 0.00 H new ATOM 0 HE ARG A 14 6.515 -8.935 5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.225 -11.525 3.857 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.204 -12.586 5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.492 -10.294 7.278 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.233 -11.895 7.188 1.00 0.00 H new ATOM 194 N GLU A 15 4.609 -7.940 -0.786 1.00 0.00 N ATOM 195 CA GLU A 15 4.466 -7.299 -2.123 1.00 0.00 C ATOM 196 C GLU A 15 4.283 -5.788 -1.960 1.00 0.00 C ATOM 197 O GLU A 15 4.960 -5.000 -2.589 1.00 0.00 O ATOM 198 CB GLU A 15 3.214 -7.930 -2.732 1.00 0.00 C ATOM 199 CG GLU A 15 2.932 -7.289 -4.089 1.00 0.00 C ATOM 200 CD GLU A 15 1.508 -6.730 -4.104 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.700 -7.198 -3.319 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.249 -5.844 -4.902 1.00 0.00 O ATOM 0 H GLU A 15 4.037 -8.772 -0.638 1.00 0.00 H new ATOM 0 HA GLU A 15 5.343 -7.449 -2.753 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.354 -9.005 -2.847 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.362 -7.789 -2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.649 -6.491 -4.282 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.053 -8.026 -4.883 1.00 0.00 H new ATOM 209 N CYS A 16 3.376 -5.379 -1.116 1.00 0.00 N ATOM 210 CA CYS A 16 3.156 -3.919 -0.911 1.00 0.00 C ATOM 211 C CYS A 16 4.187 -3.374 0.081 1.00 0.00 C ATOM 212 O CYS A 16 4.359 -2.180 0.224 1.00 0.00 O ATOM 213 CB CYS A 16 1.742 -3.805 -0.340 1.00 0.00 C ATOM 214 SG CYS A 16 0.586 -4.686 -1.420 1.00 0.00 S ATOM 0 H CYS A 16 2.779 -5.991 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 16 3.264 -3.347 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.709 -4.224 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.454 -2.757 -0.258 1.00 0.00 H new ATOM 219 N TYR A 17 4.880 -4.247 0.760 1.00 0.00 N ATOM 220 CA TYR A 17 5.909 -3.791 1.737 1.00 0.00 C ATOM 221 C TYR A 17 7.119 -3.233 0.986 1.00 0.00 C ATOM 222 O TYR A 17 7.523 -2.104 1.185 1.00 0.00 O ATOM 223 CB TYR A 17 6.289 -5.052 2.514 1.00 0.00 C ATOM 224 CG TYR A 17 7.295 -4.709 3.587 1.00 0.00 C ATOM 225 CD1 TYR A 17 8.585 -4.299 3.233 1.00 0.00 C ATOM 226 CD2 TYR A 17 6.937 -4.806 4.937 1.00 0.00 C ATOM 227 CE1 TYR A 17 9.519 -3.988 4.229 1.00 0.00 C ATOM 228 CE2 TYR A 17 7.870 -4.493 5.933 1.00 0.00 C ATOM 229 CZ TYR A 17 9.161 -4.084 5.579 1.00 0.00 C ATOM 230 OH TYR A 17 10.081 -3.777 6.561 1.00 0.00 O ATOM 0 H TYR A 17 4.778 -5.259 0.680 1.00 0.00 H new ATOM 0 HA TYR A 17 5.549 -3.001 2.396 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.400 -5.494 2.964 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.707 -5.796 1.836 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.860 -4.222 2.192 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.941 -5.122 5.210 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.516 -3.674 3.956 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.594 -4.567 6.974 1.00 0.00 H new ATOM 0 HH TYR A 17 10.568 -2.964 6.311 1.00 0.00 H new ATOM 240 N ASP A 18 7.693 -4.016 0.116 1.00 0.00 N ATOM 241 CA ASP A 18 8.871 -3.538 -0.661 1.00 0.00 C ATOM 242 C ASP A 18 8.622 -2.123 -1.199 1.00 0.00 C ATOM 243 O ASP A 18 9.414 -1.227 -0.977 1.00 0.00 O ATOM 244 CB ASP A 18 9.009 -4.534 -1.814 1.00 0.00 C ATOM 245 CG ASP A 18 10.435 -5.085 -1.847 1.00 0.00 C ATOM 246 OD1 ASP A 18 10.737 -5.941 -1.032 1.00 0.00 O ATOM 247 OD2 ASP A 18 11.201 -4.643 -2.688 1.00 0.00 O ATOM 0 H ASP A 18 7.396 -4.970 -0.091 1.00 0.00 H new ATOM 0 HA ASP A 18 9.773 -3.486 -0.052 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.296 -5.349 -1.691 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.775 -4.046 -2.760 1.00 0.00 H new ATOM 252 N PRO A 19 7.527 -1.967 -1.899 1.00 0.00 N ATOM 253 CA PRO A 19 7.181 -0.646 -2.480 1.00 0.00 C ATOM 254 C PRO A 19 6.789 0.346 -1.382 1.00 0.00 C ATOM 255 O PRO A 19 7.395 1.388 -1.233 1.00 0.00 O ATOM 256 CB PRO A 19 5.996 -0.953 -3.393 1.00 0.00 C ATOM 257 CG PRO A 19 5.393 -2.201 -2.834 1.00 0.00 C ATOM 258 CD PRO A 19 6.516 -2.986 -2.208 1.00 0.00 C ATOM 0 HA PRO A 19 8.013 -0.185 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.277 -0.134 -3.396 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.319 -1.098 -4.424 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.629 -1.963 -2.094 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.907 -2.781 -3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.187 -3.508 -1.310 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.905 -3.741 -2.891 1.00 0.00 H new ATOM 266 N CYS A 20 5.786 0.035 -0.608 1.00 0.00 N ATOM 267 CA CYS A 20 5.373 0.970 0.476 1.00 0.00 C ATOM 268 C CYS A 20 6.587 1.318 1.336 1.00 0.00 C ATOM 269 O CYS A 20 6.707 2.413 1.850 1.00 0.00 O ATOM 270 CB CYS A 20 4.330 0.207 1.293 1.00 0.00 C ATOM 271 SG CYS A 20 3.594 1.320 2.517 1.00 0.00 S ATOM 0 H CYS A 20 5.237 -0.822 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 20 4.967 1.906 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.557 -0.191 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.794 -0.644 1.791 1.00 0.00 H new ATOM 276 N PHE A 21 7.496 0.392 1.482 1.00 0.00 N ATOM 277 CA PHE A 21 8.714 0.667 2.296 1.00 0.00 C ATOM 278 C PHE A 21 9.512 1.799 1.650 1.00 0.00 C ATOM 279 O PHE A 21 9.925 2.736 2.305 1.00 0.00 O ATOM 280 CB PHE A 21 9.517 -0.635 2.270 1.00 0.00 C ATOM 281 CG PHE A 21 10.757 -0.477 3.117 1.00 0.00 C ATOM 282 CD1 PHE A 21 11.884 0.174 2.598 1.00 0.00 C ATOM 283 CD2 PHE A 21 10.782 -0.985 4.421 1.00 0.00 C ATOM 284 CE1 PHE A 21 13.033 0.317 3.384 1.00 0.00 C ATOM 285 CE2 PHE A 21 11.931 -0.842 5.206 1.00 0.00 C ATOM 286 CZ PHE A 21 13.057 -0.191 4.688 1.00 0.00 C ATOM 0 H PHE A 21 7.448 -0.541 1.073 1.00 0.00 H new ATOM 0 HA PHE A 21 8.476 0.972 3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.909 -1.458 2.646 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.793 -0.885 1.245 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.866 0.565 1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.914 -1.488 4.821 1.00 0.00 H new ATOM 0 HE1 PHE A 21 13.901 0.819 2.984 1.00 0.00 H new ATOM 0 HE2 PHE A 21 11.949 -1.234 6.212 1.00 0.00 H new ATOM 0 HZ PHE A 21 13.944 -0.081 5.294 1.00 0.00 H new ATOM 296 N LYS A 22 9.725 1.721 0.364 1.00 0.00 N ATOM 297 CA LYS A 22 10.488 2.793 -0.333 1.00 0.00 C ATOM 298 C LYS A 22 9.557 3.960 -0.674 1.00 0.00 C ATOM 299 O LYS A 22 9.888 5.112 -0.469 1.00 0.00 O ATOM 300 CB LYS A 22 11.019 2.135 -1.608 1.00 0.00 C ATOM 301 CG LYS A 22 12.308 1.370 -1.291 1.00 0.00 C ATOM 302 CD LYS A 22 12.183 -0.076 -1.779 1.00 0.00 C ATOM 303 CE LYS A 22 13.505 -0.519 -2.417 1.00 0.00 C ATOM 304 NZ LYS A 22 13.526 -2.006 -2.288 1.00 0.00 N ATOM 0 H LYS A 22 9.403 0.960 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 22 11.294 3.197 0.280 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.272 1.455 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.211 2.893 -2.368 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.158 1.854 -1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.498 1.387 -0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.932 -0.732 -0.945 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.373 -0.157 -2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.559 -0.214 -3.462 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.357 -0.068 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.403 -2.378 -2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.481 -2.268 -1.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.708 -2.409 -2.787 1.00 0.00 H new ATOM 318 N ALA A 23 8.394 3.672 -1.191 1.00 0.00 N ATOM 319 CA ALA A 23 7.443 4.764 -1.542 1.00 0.00 C ATOM 320 C ALA A 23 7.315 5.747 -0.377 1.00 0.00 C ATOM 321 O ALA A 23 7.769 6.872 -0.449 1.00 0.00 O ATOM 322 CB ALA A 23 6.109 4.061 -1.796 1.00 0.00 C ATOM 0 H ALA A 23 8.061 2.728 -1.385 1.00 0.00 H new ATOM 0 HA ALA A 23 7.774 5.337 -2.408 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.353 4.800 -2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.223 3.349 -2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.799 3.532 -0.895 1.00 0.00 H new ATOM 328 N PHE A 24 6.699 5.332 0.696 1.00 0.00 N ATOM 329 CA PHE A 24 6.542 6.245 1.864 1.00 0.00 C ATOM 330 C PHE A 24 7.729 6.093 2.818 1.00 0.00 C ATOM 331 O PHE A 24 8.476 7.023 3.049 1.00 0.00 O ATOM 332 CB PHE A 24 5.250 5.797 2.547 1.00 0.00 C ATOM 333 CG PHE A 24 4.081 6.019 1.617 1.00 0.00 C ATOM 334 CD1 PHE A 24 3.829 7.295 1.099 1.00 0.00 C ATOM 335 CD2 PHE A 24 3.246 4.948 1.277 1.00 0.00 C ATOM 336 CE1 PHE A 24 2.743 7.500 0.240 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.160 5.153 0.418 1.00 0.00 C ATOM 338 CZ PHE A 24 1.908 6.429 -0.100 1.00 0.00 C ATOM 0 H PHE A 24 6.298 4.402 0.815 1.00 0.00 H new ATOM 0 HA PHE A 24 6.505 7.293 1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 24 5.317 4.743 2.818 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.103 6.355 3.472 1.00 0.00 H new ATOM 0 HD1 PHE A 24 4.473 8.121 1.362 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.440 3.964 1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.549 8.484 -0.160 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.516 4.327 0.155 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.069 6.587 -0.762 1.00 0.00 H new ATOM 348 N GLY A 25 7.908 4.927 3.375 1.00 0.00 N ATOM 349 CA GLY A 25 9.043 4.716 4.313 1.00 0.00 C ATOM 350 C GLY A 25 8.734 3.533 5.232 1.00 0.00 C ATOM 351 O GLY A 25 9.224 2.438 5.035 1.00 0.00 O ATOM 0 H GLY A 25 7.316 4.111 3.220 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.960 4.526 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.211 5.616 4.905 1.00 0.00 H new ATOM 355 N ARG A 26 7.926 3.742 6.235 1.00 0.00 N ATOM 356 CA ARG A 26 7.589 2.626 7.166 1.00 0.00 C ATOM 357 C ARG A 26 6.586 1.673 6.510 1.00 0.00 C ATOM 358 O ARG A 26 5.422 1.989 6.358 1.00 0.00 O ATOM 359 CB ARG A 26 6.967 3.302 8.388 1.00 0.00 C ATOM 360 CG ARG A 26 8.076 3.774 9.329 1.00 0.00 C ATOM 361 CD ARG A 26 7.525 3.893 10.752 1.00 0.00 C ATOM 362 NE ARG A 26 8.510 3.173 11.606 1.00 0.00 N ATOM 363 CZ ARG A 26 9.716 3.650 11.761 1.00 0.00 C ATOM 364 NH1 ARG A 26 10.066 4.759 11.166 1.00 0.00 N ATOM 365 NH2 ARG A 26 10.576 3.017 12.512 1.00 0.00 N ATOM 0 H ARG A 26 7.485 4.636 6.451 1.00 0.00 H new ATOM 0 HA ARG A 26 8.464 2.032 7.431 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.355 4.148 8.076 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.308 2.605 8.906 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.908 3.071 9.308 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.464 4.737 8.997 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.430 4.936 11.053 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.534 3.447 10.830 1.00 0.00 H new ATOM 0 HE ARG A 26 8.242 2.305 12.071 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.397 5.256 10.578 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.009 5.128 11.289 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.306 2.150 12.977 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.518 3.389 12.633 1.00 0.00 H new ATOM 379 N ALA A 27 7.029 0.508 6.123 1.00 0.00 N ATOM 380 CA ALA A 27 6.104 -0.467 5.477 1.00 0.00 C ATOM 381 C ALA A 27 4.958 -0.827 6.428 1.00 0.00 C ATOM 382 O ALA A 27 5.078 -1.709 7.255 1.00 0.00 O ATOM 383 CB ALA A 27 6.966 -1.696 5.185 1.00 0.00 C ATOM 0 H ALA A 27 7.992 0.189 6.226 1.00 0.00 H new ATOM 0 HA ALA A 27 5.647 -0.064 4.573 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.356 -2.463 4.707 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.784 -1.417 4.521 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.373 -2.085 6.118 1.00 0.00 H new ATOM 389 N HIS A 28 3.848 -0.151 6.311 1.00 0.00 N ATOM 390 CA HIS A 28 2.688 -0.448 7.201 1.00 0.00 C ATOM 391 C HIS A 28 1.400 0.088 6.568 1.00 0.00 C ATOM 392 O HIS A 28 1.111 1.267 6.632 1.00 0.00 O ATOM 393 CB HIS A 28 2.994 0.286 8.509 1.00 0.00 C ATOM 394 CG HIS A 28 2.368 -0.455 9.659 1.00 0.00 C ATOM 395 ND1 HIS A 28 1.610 0.185 10.626 1.00 0.00 N ATOM 396 CD2 HIS A 28 2.380 -1.783 10.011 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.201 -0.748 11.505 1.00 0.00 C ATOM 398 NE2 HIS A 28 1.643 -1.965 11.177 1.00 0.00 N ATOM 0 H HIS A 28 3.693 0.597 5.635 1.00 0.00 H new ATOM 0 HA HIS A 28 2.546 -1.517 7.362 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.072 0.359 8.654 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.608 1.304 8.466 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.885 -2.567 9.466 1.00 0.00 H new ATOM 0 HE1 HIS A 28 0.590 -0.538 12.370 1.00 0.00 H new ATOM 0 HE2 HIS A 28 1.476 -2.840 11.674 1.00 0.00 H new ATOM 406 N GLY A 29 0.629 -0.763 5.946 1.00 0.00 N ATOM 407 CA GLY A 29 -0.629 -0.287 5.304 1.00 0.00 C ATOM 408 C GLY A 29 -1.633 -1.435 5.186 1.00 0.00 C ATOM 409 O GLY A 29 -1.496 -2.464 5.818 1.00 0.00 O ATOM 0 H GLY A 29 0.815 -1.762 5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.061 0.524 5.891 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.410 0.117 4.315 1.00 0.00 H new ATOM 413 N LYS A 30 -2.644 -1.261 4.376 1.00 0.00 N ATOM 414 CA LYS A 30 -3.668 -2.333 4.206 1.00 0.00 C ATOM 415 C LYS A 30 -4.047 -2.472 2.729 1.00 0.00 C ATOM 416 O LYS A 30 -3.374 -1.962 1.855 1.00 0.00 O ATOM 417 CB LYS A 30 -4.872 -1.859 5.018 1.00 0.00 C ATOM 418 CG LYS A 30 -4.750 -2.368 6.454 1.00 0.00 C ATOM 419 CD LYS A 30 -4.728 -3.897 6.452 1.00 0.00 C ATOM 420 CE LYS A 30 -3.472 -4.390 7.175 1.00 0.00 C ATOM 421 NZ LYS A 30 -2.953 -5.502 6.332 1.00 0.00 N ATOM 0 H LYS A 30 -2.805 -0.419 3.823 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.305 -3.306 4.537 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.924 -0.770 5.010 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.795 -2.225 4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.840 -1.981 6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.587 -2.006 7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.620 -4.285 6.944 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.741 -4.270 5.428 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.735 -3.593 7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.706 -4.735 8.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.208 -6.011 6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.728 -6.158 6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.560 -5.115 5.451 1.00 0.00 H new ATOM 435 N CYS A 31 -5.123 -3.154 2.443 1.00 0.00 N ATOM 436 CA CYS A 31 -5.545 -3.317 1.022 1.00 0.00 C ATOM 437 C CYS A 31 -6.954 -2.751 0.823 1.00 0.00 C ATOM 438 O CYS A 31 -7.936 -3.344 1.225 1.00 0.00 O ATOM 439 CB CYS A 31 -5.526 -4.828 0.770 1.00 0.00 C ATOM 440 SG CYS A 31 -6.468 -5.213 -0.732 1.00 0.00 S ATOM 0 H CYS A 31 -5.727 -3.605 3.130 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.890 -2.785 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.498 -5.175 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.954 -5.354 1.623 1.00 0.00 H new ATOM 445 N MET A 32 -7.058 -1.613 0.197 1.00 0.00 N ATOM 446 CA MET A 32 -8.399 -1.007 -0.040 1.00 0.00 C ATOM 447 C MET A 32 -8.765 -1.123 -1.521 1.00 0.00 C ATOM 448 O MET A 32 -7.941 -0.915 -2.390 1.00 0.00 O ATOM 449 CB MET A 32 -8.248 0.460 0.360 1.00 0.00 C ATOM 450 CG MET A 32 -7.701 0.548 1.785 1.00 0.00 C ATOM 451 SD MET A 32 -9.046 0.278 2.966 1.00 0.00 S ATOM 452 CE MET A 32 -8.563 -1.387 3.484 1.00 0.00 C ATOM 0 H MET A 32 -6.270 -1.074 -0.162 1.00 0.00 H new ATOM 0 HA MET A 32 -9.187 -1.503 0.528 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.576 0.969 -0.331 1.00 0.00 H new ATOM 0 HB3 MET A 32 -9.212 0.966 0.297 1.00 0.00 H new ATOM 0 HG2 MET A 32 -6.919 -0.197 1.932 1.00 0.00 H new ATOM 0 HG3 MET A 32 -7.247 1.525 1.952 1.00 0.00 H new ATOM 0 HE1 MET A 32 -8.711 -1.491 4.559 1.00 0.00 H new ATOM 0 HE2 MET A 32 -9.174 -2.122 2.961 1.00 0.00 H new ATOM 0 HE3 MET A 32 -7.513 -1.552 3.245 1.00 0.00 H new ATOM 462 N ASN A 33 -9.990 -1.455 -1.819 1.00 0.00 N ATOM 463 CA ASN A 33 -10.395 -1.582 -3.247 1.00 0.00 C ATOM 464 C ASN A 33 -9.368 -2.424 -4.011 1.00 0.00 C ATOM 465 O ASN A 33 -8.902 -2.045 -5.066 1.00 0.00 O ATOM 466 CB ASN A 33 -10.421 -0.149 -3.780 1.00 0.00 C ATOM 467 CG ASN A 33 -11.679 0.062 -4.625 1.00 0.00 C ATOM 468 OD1 ASN A 33 -12.738 0.341 -4.100 1.00 0.00 O ATOM 469 ND2 ASN A 33 -11.607 -0.059 -5.923 1.00 0.00 N ATOM 0 H ASN A 33 -10.726 -1.643 -1.138 1.00 0.00 H new ATOM 0 HA ASN A 33 -11.360 -2.075 -3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.405 0.558 -2.951 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.531 0.043 -4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.440 0.081 -6.495 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.718 -0.293 -6.365 1.00 0.00 H new ATOM 476 N ASN A 34 -9.012 -3.564 -3.480 1.00 0.00 N ATOM 477 CA ASN A 34 -8.015 -4.437 -4.169 1.00 0.00 C ATOM 478 C ASN A 34 -6.691 -3.694 -4.355 1.00 0.00 C ATOM 479 O ASN A 34 -5.841 -4.108 -5.116 1.00 0.00 O ATOM 480 CB ASN A 34 -8.639 -4.763 -5.526 1.00 0.00 C ATOM 481 CG ASN A 34 -9.468 -6.041 -5.409 1.00 0.00 C ATOM 482 OD1 ASN A 34 -9.032 -7.102 -5.808 1.00 0.00 O ATOM 483 ND2 ASN A 34 -10.655 -5.984 -4.873 1.00 0.00 N ATOM 0 H ASN A 34 -9.369 -3.929 -2.597 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.795 -5.336 -3.594 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.268 -3.937 -5.857 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.859 -4.890 -6.276 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.218 -6.831 -4.789 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.021 -5.093 -4.538 1.00 0.00 H new ATOM 490 N LYS A 35 -6.511 -2.603 -3.665 1.00 0.00 N ATOM 491 CA LYS A 35 -5.239 -1.835 -3.802 1.00 0.00 C ATOM 492 C LYS A 35 -4.586 -1.652 -2.429 1.00 0.00 C ATOM 493 O LYS A 35 -5.246 -1.364 -1.452 1.00 0.00 O ATOM 494 CB LYS A 35 -5.654 -0.487 -4.391 1.00 0.00 C ATOM 495 CG LYS A 35 -5.758 -0.608 -5.914 1.00 0.00 C ATOM 496 CD LYS A 35 -6.105 0.754 -6.515 1.00 0.00 C ATOM 497 CE LYS A 35 -4.823 1.449 -6.975 1.00 0.00 C ATOM 498 NZ LYS A 35 -4.778 2.721 -6.202 1.00 0.00 N ATOM 0 H LYS A 35 -7.188 -2.209 -3.012 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.510 -2.344 -4.432 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.611 -0.175 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.925 0.279 -4.125 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.815 -0.969 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.522 -1.339 -6.179 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.786 0.629 -7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.620 1.369 -5.777 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.946 0.833 -6.774 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.840 1.639 -8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.509 3.502 -6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.715 2.913 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.078 2.638 -5.437 1.00 0.00 H new ATOM 512 N CYS A 36 -3.296 -1.826 -2.345 1.00 0.00 N ATOM 513 CA CYS A 36 -2.607 -1.673 -1.030 1.00 0.00 C ATOM 514 C CYS A 36 -2.511 -0.197 -0.635 1.00 0.00 C ATOM 515 O CYS A 36 -1.909 0.603 -1.323 1.00 0.00 O ATOM 516 CB CYS A 36 -1.213 -2.260 -1.244 1.00 0.00 C ATOM 517 SG CYS A 36 -1.235 -4.026 -0.846 1.00 0.00 S ATOM 0 H CYS A 36 -2.689 -2.067 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.147 -2.175 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.899 -2.113 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.488 -1.743 -0.615 1.00 0.00 H new ATOM 522 N ARG A 37 -3.092 0.166 0.476 1.00 0.00 N ATOM 523 CA ARG A 37 -3.026 1.586 0.925 1.00 0.00 C ATOM 524 C ARG A 37 -2.130 1.694 2.161 1.00 0.00 C ATOM 525 O ARG A 37 -2.259 0.932 3.099 1.00 0.00 O ATOM 526 CB ARG A 37 -4.466 1.967 1.269 1.00 0.00 C ATOM 527 CG ARG A 37 -4.627 3.487 1.182 1.00 0.00 C ATOM 528 CD ARG A 37 -4.958 4.047 2.567 1.00 0.00 C ATOM 529 NE ARG A 37 -5.075 5.518 2.369 1.00 0.00 N ATOM 530 CZ ARG A 37 -6.180 6.035 1.898 1.00 0.00 C ATOM 531 NH1 ARG A 37 -7.188 5.264 1.587 1.00 0.00 N ATOM 532 NH2 ARG A 37 -6.273 7.326 1.731 1.00 0.00 N ATOM 0 H ARG A 37 -3.610 -0.460 1.093 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.609 2.245 0.163 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.157 1.478 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.715 1.621 2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.710 3.939 0.805 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.419 3.739 0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.887 3.625 2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.176 3.807 3.287 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.289 6.125 2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.115 4.254 1.711 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.048 5.672 1.220 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.485 7.929 1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.134 7.732 1.364 1.00 0.00 H new ATOM 546 N CYS A 38 -1.218 2.626 2.169 1.00 0.00 N ATOM 547 CA CYS A 38 -0.314 2.768 3.345 1.00 0.00 C ATOM 548 C CYS A 38 -0.728 3.968 4.201 1.00 0.00 C ATOM 549 O CYS A 38 -1.223 4.960 3.704 1.00 0.00 O ATOM 550 CB CYS A 38 1.078 2.986 2.752 1.00 0.00 C ATOM 551 SG CYS A 38 1.653 1.457 1.970 1.00 0.00 S ATOM 0 H CYS A 38 -1.060 3.294 1.415 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.349 1.894 3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.050 3.792 2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.774 3.290 3.534 1.00 0.00 H new ATOM 556 N TYR A 39 -0.522 3.883 5.487 1.00 0.00 N ATOM 557 CA TYR A 39 -0.894 5.015 6.382 1.00 0.00 C ATOM 558 C TYR A 39 0.189 5.213 7.449 1.00 0.00 C ATOM 559 O TYR A 39 1.079 4.401 7.601 1.00 0.00 O ATOM 560 CB TYR A 39 -2.230 4.606 7.016 1.00 0.00 C ATOM 561 CG TYR A 39 -1.993 3.665 8.175 1.00 0.00 C ATOM 562 CD1 TYR A 39 -1.474 2.384 7.947 1.00 0.00 C ATOM 563 CD2 TYR A 39 -2.291 4.077 9.479 1.00 0.00 C ATOM 564 CE1 TYR A 39 -1.254 1.517 9.025 1.00 0.00 C ATOM 565 CE2 TYR A 39 -2.071 3.211 10.555 1.00 0.00 C ATOM 566 CZ TYR A 39 -1.552 1.931 10.328 1.00 0.00 C ATOM 567 OH TYR A 39 -1.335 1.077 11.389 1.00 0.00 O ATOM 0 H TYR A 39 -0.111 3.076 5.957 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.984 5.960 5.846 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.763 5.492 7.361 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.862 4.124 6.270 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.244 2.065 6.941 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.691 5.065 9.655 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.854 0.529 8.850 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.302 3.530 11.561 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.593 1.520 12.224 1.00 0.00 H new ATOM 577 N THR A 40 0.123 6.287 8.186 1.00 0.00 N ATOM 578 CA THR A 40 1.152 6.531 9.236 1.00 0.00 C ATOM 579 C THR A 40 0.487 6.689 10.607 1.00 0.00 C ATOM 580 O THR A 40 -0.720 6.865 10.642 1.00 0.00 O ATOM 581 CB THR A 40 1.839 7.831 8.816 1.00 0.00 C ATOM 582 OG1 THR A 40 0.959 8.923 9.047 1.00 0.00 O ATOM 583 CG2 THR A 40 2.193 7.766 7.329 1.00 0.00 C ATOM 584 OXT THR A 40 1.196 6.631 11.598 1.00 0.00 O ATOM 0 H THR A 40 -0.597 7.005 8.107 1.00 0.00 H new ATOM 0 HA THR A 40 1.858 5.705 9.324 1.00 0.00 H new ATOM 0 HB THR A 40 2.750 7.966 9.398 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.397 9.758 8.780 1.00 0.00 H new ATOM 0 HG21 THR A 40 2.683 8.693 7.031 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.866 6.927 7.151 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.283 7.632 6.744 1.00 0.00 H new