USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 265 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 SER OG : rot 72:sc= 0.0808 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -5.76 K(o=-5.7,f=-6.2!) USER MOD Single : A 6 THR OG1 : rot -26:sc= 0.413 USER MOD Single : A 12 GLN : amide:sc= -1.53 K(o=-1.5,f=-2.2) USER MOD Single : A 13 CYS SG : rot 59:sc= -0.277 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 96:sc= 1.26 USER MOD Single : A 21 THR OG1 : rot 54:sc= -2.63 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.06 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 24:sc= 0.0107 USER MOD Single : A 41 SER OG : rot 180:sc=-0.00356 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N THR A 6 -9.675 -2.525 -1.740 1.00 0.00 N ATOM 67 CA THR A 6 -8.917 -3.026 -2.881 1.00 0.00 C ATOM 68 C THR A 6 -8.104 -1.907 -3.525 1.00 0.00 C ATOM 69 O THR A 6 -8.638 -0.845 -3.844 1.00 0.00 O ATOM 70 CB THR A 6 -9.860 -3.647 -3.913 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.038 -2.872 -4.046 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.275 -5.061 -3.570 1.00 0.00 C ATOM 0 HA THR A 6 -8.229 -3.791 -2.522 1.00 0.00 H new ATOM 0 HB THR A 6 -9.295 -3.668 -4.845 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.203 -2.383 -3.213 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.943 -5.442 -4.343 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.391 -5.695 -3.510 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.791 -5.066 -2.610 1.00 0.00 H new ATOM 80 N GLY A 7 -6.810 -2.150 -3.710 1.00 0.00 N ATOM 81 CA GLY A 7 -5.950 -1.148 -4.311 1.00 0.00 C ATOM 82 C GLY A 7 -4.478 -1.511 -4.228 1.00 0.00 C ATOM 83 O GLY A 7 -4.128 -2.690 -4.176 1.00 0.00 O ATOM 0 H GLY A 7 -6.343 -3.020 -3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.229 -1.016 -5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.112 -0.191 -3.815 1.00 0.00 H new ATOM 87 N PRO A 8 -3.584 -0.505 -4.226 1.00 0.00 N ATOM 88 CA PRO A 8 -2.138 -0.729 -4.163 1.00 0.00 C ATOM 89 C PRO A 8 -1.637 -1.040 -2.752 1.00 0.00 C ATOM 90 O PRO A 8 -0.910 -2.011 -2.545 1.00 0.00 O ATOM 91 CB PRO A 8 -1.564 0.599 -4.656 1.00 0.00 C ATOM 92 CG PRO A 8 -2.580 1.621 -4.273 1.00 0.00 C ATOM 93 CD PRO A 8 -3.920 0.930 -4.302 1.00 0.00 C ATOM 0 HA PRO A 8 -1.837 -1.595 -4.753 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.599 0.808 -4.194 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.405 0.585 -5.734 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.372 2.021 -3.281 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.563 2.462 -4.966 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.546 1.238 -3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.470 1.163 -5.214 1.00 0.00 H new ATOM 101 N CYS A 9 -2.019 -0.208 -1.786 1.00 0.00 N ATOM 102 CA CYS A 9 -1.593 -0.398 -0.401 1.00 0.00 C ATOM 103 C CYS A 9 -2.123 -1.711 0.167 1.00 0.00 C ATOM 104 O CYS A 9 -1.372 -2.498 0.744 1.00 0.00 O ATOM 105 CB CYS A 9 -2.058 0.775 0.466 1.00 0.00 C ATOM 106 SG CYS A 9 -0.734 1.544 1.456 1.00 0.00 S ATOM 0 H CYS A 9 -2.621 0.602 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.504 -0.439 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.502 1.534 -0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.843 0.427 1.138 1.00 0.00 H new ATOM 111 N CYS A 10 -3.420 -1.943 0.004 1.00 0.00 N ATOM 112 CA CYS A 10 -4.044 -3.162 0.504 1.00 0.00 C ATOM 113 C CYS A 10 -3.832 -4.319 -0.467 1.00 0.00 C ATOM 114 O CYS A 10 -4.129 -4.207 -1.656 1.00 0.00 O ATOM 115 CB CYS A 10 -5.539 -2.938 0.746 1.00 0.00 C ATOM 116 SG CYS A 10 -6.521 -2.706 -0.772 1.00 0.00 S ATOM 0 H CYS A 10 -4.059 -1.304 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.572 -3.420 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.938 -3.791 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.664 -2.062 1.383 1.00 0.00 H new ATOM 121 N ARG A 11 -3.311 -5.428 0.049 1.00 0.00 N ATOM 122 CA ARG A 11 -3.051 -6.607 -0.771 1.00 0.00 C ATOM 123 C ARG A 11 -4.313 -7.054 -1.507 1.00 0.00 C ATOM 124 O ARG A 11 -4.495 -6.745 -2.685 1.00 0.00 O ATOM 125 CB ARG A 11 -2.508 -7.747 0.096 1.00 0.00 C ATOM 126 CG ARG A 11 -2.281 -9.042 -0.667 1.00 0.00 C ATOM 127 CD ARG A 11 -1.487 -10.042 0.157 1.00 0.00 C ATOM 128 NE ARG A 11 -1.730 -11.418 -0.270 1.00 0.00 N ATOM 129 CZ ARG A 11 -2.885 -12.056 -0.095 1.00 0.00 C ATOM 130 NH1 ARG A 11 -3.904 -11.447 0.498 1.00 0.00 N ATOM 131 NH2 ARG A 11 -3.021 -13.307 -0.513 1.00 0.00 N ATOM 0 H ARG A 11 -3.060 -5.535 1.032 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.301 -6.343 -1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.567 -7.432 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.206 -7.934 0.912 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.242 -9.477 -0.942 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.750 -8.830 -1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.424 -9.818 0.072 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.752 -9.937 1.209 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.970 -11.919 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.804 -10.485 0.822 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.787 -11.941 0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.241 -13.780 -0.969 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.906 -13.796 -0.379 1.00 0.00 H new ATOM 145 N GLN A 12 -5.179 -7.787 -0.812 1.00 0.00 N ATOM 146 CA GLN A 12 -6.415 -8.275 -1.414 1.00 0.00 C ATOM 147 C GLN A 12 -7.575 -8.265 -0.419 1.00 0.00 C ATOM 148 O GLN A 12 -8.649 -8.792 -0.709 1.00 0.00 O ATOM 149 CB GLN A 12 -6.211 -9.692 -1.949 1.00 0.00 C ATOM 150 CG GLN A 12 -7.062 -10.012 -3.167 1.00 0.00 C ATOM 151 CD GLN A 12 -8.425 -10.565 -2.797 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.437 -9.872 -2.900 1.00 0.00 O ATOM 153 NE2 GLN A 12 -8.457 -11.819 -2.363 1.00 0.00 N ATOM 0 H GLN A 12 -5.048 -8.055 0.164 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.669 -7.602 -2.233 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.160 -9.827 -2.205 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.440 -10.406 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.190 -9.109 -3.764 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.538 -10.735 -3.792 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.593 -12.357 -2.294 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.345 -12.245 -2.099 1.00 0.00 H new ATOM 162 N CYS A 13 -7.362 -7.668 0.751 1.00 0.00 N ATOM 163 CA CYS A 13 -8.407 -7.604 1.770 1.00 0.00 C ATOM 164 C CYS A 13 -7.924 -6.881 3.026 1.00 0.00 C ATOM 165 O CYS A 13 -8.708 -6.222 3.708 1.00 0.00 O ATOM 166 CB CYS A 13 -8.884 -9.014 2.131 1.00 0.00 C ATOM 167 SG CYS A 13 -10.516 -9.444 1.444 1.00 0.00 S ATOM 0 H CYS A 13 -6.482 -7.225 1.016 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.239 -7.036 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.150 -9.737 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.922 -9.106 3.216 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.477 -9.360 0.147 1.00 0.00 H new ATOM 172 N LYS A 14 -6.636 -7.009 3.334 1.00 0.00 N ATOM 173 CA LYS A 14 -6.073 -6.365 4.514 1.00 0.00 C ATOM 174 C LYS A 14 -4.942 -5.420 4.130 1.00 0.00 C ATOM 175 O LYS A 14 -4.021 -5.800 3.406 1.00 0.00 O ATOM 176 CB LYS A 14 -5.562 -7.417 5.500 1.00 0.00 C ATOM 177 CG LYS A 14 -5.642 -6.979 6.953 1.00 0.00 C ATOM 178 CD LYS A 14 -5.915 -8.156 7.875 1.00 0.00 C ATOM 179 CE LYS A 14 -7.403 -8.329 8.132 1.00 0.00 C ATOM 180 NZ LYS A 14 -7.671 -8.891 9.485 1.00 0.00 N ATOM 0 H LYS A 14 -5.967 -7.550 2.786 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.862 -5.783 4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.139 -8.333 5.373 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.527 -7.657 5.258 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.707 -6.499 7.241 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.431 -6.235 7.067 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.513 -9.067 7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.396 -8.006 8.822 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.903 -7.365 8.034 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.828 -8.988 7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.697 -8.994 9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.215 -9.822 9.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.288 -8.250 10.209 1.00 0.00 H new ATOM 194 N LEU A 15 -5.013 -4.188 4.625 1.00 0.00 N ATOM 195 CA LEU A 15 -3.989 -3.188 4.338 1.00 0.00 C ATOM 196 C LEU A 15 -2.598 -3.753 4.605 1.00 0.00 C ATOM 197 O LEU A 15 -2.274 -4.118 5.735 1.00 0.00 O ATOM 198 CB LEU A 15 -4.216 -1.936 5.187 1.00 0.00 C ATOM 199 CG LEU A 15 -4.660 -2.204 6.629 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.674 -1.599 7.617 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.060 -1.657 6.870 1.00 0.00 C ATOM 0 H LEU A 15 -5.768 -3.858 5.226 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.060 -2.918 3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.292 -1.357 5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.969 -1.316 4.700 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.681 -3.283 6.783 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.008 -1.801 8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.689 -2.040 7.464 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.617 -0.522 7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.357 -1.857 7.900 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.066 -0.581 6.694 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.761 -2.140 6.190 1.00 0.00 H new ATOM 213 N LYS A 16 -1.781 -3.830 3.559 1.00 0.00 N ATOM 214 CA LYS A 16 -0.428 -4.359 3.687 1.00 0.00 C ATOM 215 C LYS A 16 0.299 -3.721 4.871 1.00 0.00 C ATOM 216 O LYS A 16 0.189 -2.516 5.096 1.00 0.00 O ATOM 217 CB LYS A 16 0.361 -4.118 2.399 1.00 0.00 C ATOM 218 CG LYS A 16 -0.136 -4.935 1.218 1.00 0.00 C ATOM 219 CD LYS A 16 0.642 -4.616 -0.048 1.00 0.00 C ATOM 220 CE LYS A 16 -0.001 -5.249 -1.271 1.00 0.00 C ATOM 221 NZ LYS A 16 0.938 -5.307 -2.425 1.00 0.00 N ATOM 0 H LYS A 16 -2.032 -3.534 2.616 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.501 -5.432 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.310 -3.059 2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.410 -4.353 2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.044 -5.997 1.445 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.195 -4.734 1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.695 -3.535 -0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.666 -4.975 0.053 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.336 -6.257 -1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.886 -4.679 -1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.461 -5.745 -3.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.238 -4.344 -2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.771 -5.873 -2.166 1.00 0.00 H new ATOM 235 N PRO A 17 1.050 -4.520 5.648 1.00 0.00 N ATOM 236 CA PRO A 17 1.790 -4.022 6.812 1.00 0.00 C ATOM 237 C PRO A 17 2.716 -2.864 6.459 1.00 0.00 C ATOM 238 O PRO A 17 3.362 -2.870 5.411 1.00 0.00 O ATOM 239 CB PRO A 17 2.606 -5.237 7.282 1.00 0.00 C ATOM 240 CG PRO A 17 2.545 -6.218 6.158 1.00 0.00 C ATOM 241 CD PRO A 17 1.242 -5.965 5.459 1.00 0.00 C ATOM 0 HA PRO A 17 1.118 -3.629 7.575 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.636 -4.956 7.502 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.189 -5.660 8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.386 -6.084 5.477 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.596 -7.241 6.530 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.290 -6.233 4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.428 -6.543 5.898 1.00 0.00 H new ATOM 249 N ALA A 18 2.777 -1.870 7.344 1.00 0.00 N ATOM 250 CA ALA A 18 3.626 -0.702 7.131 1.00 0.00 C ATOM 251 C ALA A 18 5.028 -1.112 6.690 1.00 0.00 C ATOM 252 O ALA A 18 5.519 -2.178 7.061 1.00 0.00 O ATOM 253 CB ALA A 18 3.695 0.137 8.398 1.00 0.00 C ATOM 0 H ALA A 18 2.248 -1.852 8.216 1.00 0.00 H new ATOM 0 HA ALA A 18 3.184 -0.104 6.334 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.331 1.005 8.225 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.693 0.470 8.669 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.110 -0.462 9.209 1.00 0.00 H new ATOM 259 N GLY A 19 5.663 -0.264 5.889 1.00 0.00 N ATOM 260 CA GLY A 19 6.997 -0.563 5.406 1.00 0.00 C ATOM 261 C GLY A 19 6.982 -1.489 4.203 1.00 0.00 C ATOM 262 O GLY A 19 8.029 -1.974 3.774 1.00 0.00 O ATOM 0 H GLY A 19 5.278 0.624 5.566 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.501 0.366 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.576 -1.022 6.207 1.00 0.00 H new ATOM 266 N THR A 20 5.794 -1.733 3.656 1.00 0.00 N ATOM 267 CA THR A 20 5.650 -2.602 2.495 1.00 0.00 C ATOM 268 C THR A 20 5.274 -1.789 1.263 1.00 0.00 C ATOM 269 O THR A 20 4.207 -1.177 1.215 1.00 0.00 O ATOM 270 CB THR A 20 4.590 -3.672 2.759 1.00 0.00 C ATOM 271 OG1 THR A 20 4.877 -4.378 3.953 1.00 0.00 O ATOM 272 CG2 THR A 20 4.474 -4.687 1.642 1.00 0.00 C ATOM 0 H THR A 20 4.918 -1.340 3.999 1.00 0.00 H new ATOM 0 HA THR A 20 6.607 -3.091 2.312 1.00 0.00 H new ATOM 0 HB THR A 20 3.647 -3.132 2.837 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.366 -3.990 4.693 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.705 -5.417 1.893 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.205 -4.179 0.716 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.429 -5.196 1.512 1.00 0.00 H new ATOM 280 N THR A 21 6.161 -1.780 0.271 1.00 0.00 N ATOM 281 CA THR A 21 5.932 -1.035 -0.965 1.00 0.00 C ATOM 282 C THR A 21 4.500 -1.208 -1.463 1.00 0.00 C ATOM 283 O THR A 21 4.169 -2.209 -2.099 1.00 0.00 O ATOM 284 CB THR A 21 6.917 -1.483 -2.040 1.00 0.00 C ATOM 285 OG1 THR A 21 6.623 -0.862 -3.279 1.00 0.00 O ATOM 286 CG2 THR A 21 6.912 -2.977 -2.258 1.00 0.00 C ATOM 0 H THR A 21 7.048 -2.282 0.299 1.00 0.00 H new ATOM 0 HA THR A 21 6.089 0.022 -0.751 1.00 0.00 H new ATOM 0 HB THR A 21 7.902 -1.187 -1.679 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.587 0.110 -3.157 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.633 -3.234 -3.034 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.183 -3.481 -1.330 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.917 -3.296 -2.567 1.00 0.00 H new ATOM 294 N CYS A 22 3.656 -0.227 -1.163 1.00 0.00 N ATOM 295 CA CYS A 22 2.258 -0.268 -1.572 1.00 0.00 C ATOM 296 C CYS A 22 2.120 -0.240 -3.091 1.00 0.00 C ATOM 297 O CYS A 22 1.064 -0.575 -3.628 1.00 0.00 O ATOM 298 CB CYS A 22 1.487 0.903 -0.959 1.00 0.00 C ATOM 299 SG CYS A 22 2.277 2.530 -1.188 1.00 0.00 S ATOM 0 H CYS A 22 3.917 0.607 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 22 1.836 -1.205 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.489 0.933 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.362 0.721 0.108 1.00 0.00 H new ATOM 304 N TRP A 23 3.181 0.165 -3.784 1.00 0.00 N ATOM 305 CA TRP A 23 3.145 0.233 -5.239 1.00 0.00 C ATOM 306 C TRP A 23 4.298 -0.539 -5.871 1.00 0.00 C ATOM 307 O TRP A 23 4.110 -1.640 -6.388 1.00 0.00 O ATOM 308 CB TRP A 23 3.167 1.691 -5.707 1.00 0.00 C ATOM 309 CG TRP A 23 2.178 1.969 -6.794 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.524 1.046 -7.554 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.732 3.250 -7.246 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.693 1.672 -8.448 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.803 3.027 -8.279 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.025 4.564 -6.876 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.166 4.068 -8.944 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.393 5.599 -7.539 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.472 5.344 -8.563 1.00 0.00 C ATOM 0 H TRP A 23 4.067 0.448 -3.365 1.00 0.00 H new ATOM 0 HA TRP A 23 2.215 -0.234 -5.565 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.959 2.343 -4.858 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.168 1.938 -6.061 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.643 -0.024 -7.465 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.092 1.205 -9.127 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.733 4.768 -6.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.545 3.875 -9.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.613 6.620 -7.263 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.007 6.174 -9.062 1.00 0.00 H new ATOM 328 N LYS A 24 5.486 0.049 -5.838 1.00 0.00 N ATOM 329 CA LYS A 24 6.666 -0.579 -6.419 1.00 0.00 C ATOM 330 C LYS A 24 6.540 -0.670 -7.939 1.00 0.00 C ATOM 331 O LYS A 24 7.189 -1.502 -8.574 1.00 0.00 O ATOM 332 CB LYS A 24 6.875 -1.976 -5.827 1.00 0.00 C ATOM 333 CG LYS A 24 8.277 -2.203 -5.284 1.00 0.00 C ATOM 334 CD LYS A 24 8.767 -3.612 -5.577 1.00 0.00 C ATOM 335 CE LYS A 24 10.147 -3.856 -4.987 1.00 0.00 C ATOM 336 NZ LYS A 24 10.643 -5.228 -5.283 1.00 0.00 N ATOM 0 H LYS A 24 5.659 0.961 -5.415 1.00 0.00 H new ATOM 0 HA LYS A 24 7.531 0.040 -6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.154 -2.133 -5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.666 -2.722 -6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.961 -1.479 -5.727 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.284 -2.031 -4.208 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.062 -4.336 -5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.798 -3.771 -6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.847 -3.123 -5.387 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.112 -3.708 -3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.586 -5.354 -4.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.988 -5.928 -4.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.701 -5.361 -6.313 1.00 0.00 H new ATOM 350 N THR A 25 5.704 0.190 -8.519 1.00 0.00 N ATOM 351 CA THR A 25 5.501 0.202 -9.965 1.00 0.00 C ATOM 352 C THR A 25 6.834 0.352 -10.694 1.00 0.00 C ATOM 353 O THR A 25 7.876 0.539 -10.067 1.00 0.00 O ATOM 354 CB THR A 25 4.542 1.333 -10.361 1.00 0.00 C ATOM 355 OG1 THR A 25 4.132 1.197 -11.713 1.00 0.00 O ATOM 356 CG2 THR A 25 5.139 2.714 -10.194 1.00 0.00 C ATOM 0 H THR A 25 5.158 0.885 -8.010 1.00 0.00 H new ATOM 0 HA THR A 25 5.056 -0.749 -10.258 1.00 0.00 H new ATOM 0 HB THR A 25 3.694 1.241 -9.683 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.520 1.927 -11.944 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.407 3.465 -10.492 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.413 2.868 -9.150 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.027 2.805 -10.819 1.00 0.00 H new ATOM 364 N SER A 26 6.794 0.258 -12.018 1.00 0.00 N ATOM 365 CA SER A 26 8.003 0.374 -12.829 1.00 0.00 C ATOM 366 C SER A 26 8.362 1.834 -13.113 1.00 0.00 C ATOM 367 O SER A 26 9.210 2.113 -13.960 1.00 0.00 O ATOM 368 CB SER A 26 7.826 -0.381 -14.148 1.00 0.00 C ATOM 369 OG SER A 26 6.770 0.171 -14.914 1.00 0.00 O ATOM 0 H SER A 26 5.940 0.102 -12.553 1.00 0.00 H new ATOM 0 HA SER A 26 8.822 -0.067 -12.260 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.753 -0.342 -14.720 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.621 -1.432 -13.944 1.00 0.00 H new ATOM 0 HG SER A 26 6.679 -0.328 -15.752 1.00 0.00 H new ATOM 375 N VAL A 27 7.720 2.763 -12.407 1.00 0.00 N ATOM 376 CA VAL A 27 7.989 4.184 -12.600 1.00 0.00 C ATOM 377 C VAL A 27 7.515 5.007 -11.406 1.00 0.00 C ATOM 378 O VAL A 27 7.165 6.179 -11.551 1.00 0.00 O ATOM 379 CB VAL A 27 7.308 4.717 -13.875 1.00 0.00 C ATOM 380 CG1 VAL A 27 8.104 4.329 -15.111 1.00 0.00 C ATOM 381 CG2 VAL A 27 5.877 4.209 -13.972 1.00 0.00 C ATOM 0 H VAL A 27 7.014 2.558 -11.700 1.00 0.00 H new ATOM 0 HA VAL A 27 9.070 4.286 -12.701 1.00 0.00 H new ATOM 0 HB VAL A 27 7.279 5.805 -13.818 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.606 4.715 -16.000 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.107 4.750 -15.045 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.170 3.243 -15.175 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.414 4.597 -14.879 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.879 3.119 -14.003 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.312 4.546 -13.103 1.00 0.00 H new ATOM 391 N SER A 28 7.505 4.391 -10.225 1.00 0.00 N ATOM 392 CA SER A 28 7.072 5.070 -9.003 1.00 0.00 C ATOM 393 C SER A 28 6.879 4.075 -7.861 1.00 0.00 C ATOM 394 O SER A 28 5.799 3.507 -7.698 1.00 0.00 O ATOM 395 CB SER A 28 5.766 5.836 -9.246 1.00 0.00 C ATOM 396 OG SER A 28 5.968 7.235 -9.140 1.00 0.00 O ATOM 0 H SER A 28 7.792 3.422 -10.088 1.00 0.00 H new ATOM 0 HA SER A 28 7.854 5.776 -8.722 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.378 5.595 -10.236 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.014 5.518 -8.523 1.00 0.00 H new ATOM 0 HG SER A 28 6.478 7.551 -9.915 1.00 0.00 H new ATOM 402 N SER A 29 7.926 3.871 -7.070 1.00 0.00 N ATOM 403 CA SER A 29 7.859 2.946 -5.943 1.00 0.00 C ATOM 404 C SER A 29 7.537 3.691 -4.652 1.00 0.00 C ATOM 405 O SER A 29 8.134 4.726 -4.355 1.00 0.00 O ATOM 406 CB SER A 29 9.179 2.187 -5.796 1.00 0.00 C ATOM 407 OG SER A 29 9.558 1.580 -7.019 1.00 0.00 O ATOM 0 H SER A 29 8.829 4.331 -7.187 1.00 0.00 H new ATOM 0 HA SER A 29 7.061 2.230 -6.138 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.961 2.872 -5.469 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.079 1.424 -5.024 1.00 0.00 H new ATOM 0 HG SER A 29 10.405 1.103 -6.899 1.00 0.00 H new ATOM 413 N HIS A 30 6.583 3.162 -3.892 1.00 0.00 N ATOM 414 CA HIS A 30 6.174 3.782 -2.637 1.00 0.00 C ATOM 415 C HIS A 30 6.238 2.778 -1.488 1.00 0.00 C ATOM 416 O HIS A 30 6.922 1.761 -1.586 1.00 0.00 O ATOM 417 CB HIS A 30 4.760 4.348 -2.781 1.00 0.00 C ATOM 418 CG HIS A 30 4.619 5.290 -3.935 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.080 6.553 -3.818 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.961 5.148 -5.237 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.094 7.147 -4.998 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.625 6.316 -5.876 1.00 0.00 N ATOM 0 H HIS A 30 6.079 2.306 -4.123 1.00 0.00 H new ATOM 0 HA HIS A 30 6.861 4.596 -2.406 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.056 3.525 -2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.487 4.866 -1.862 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.726 6.965 -2.955 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.414 4.278 -5.689 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.733 8.143 -5.209 1.00 0.00 H new ATOM 431 N TYR A 31 5.530 3.070 -0.396 1.00 0.00 N ATOM 432 CA TYR A 31 5.519 2.187 0.765 1.00 0.00 C ATOM 433 C TYR A 31 4.246 2.369 1.583 1.00 0.00 C ATOM 434 O TYR A 31 3.866 3.491 1.919 1.00 0.00 O ATOM 435 CB TYR A 31 6.748 2.445 1.638 1.00 0.00 C ATOM 436 CG TYR A 31 7.944 1.605 1.253 1.00 0.00 C ATOM 437 CD1 TYR A 31 7.942 0.231 1.452 1.00 0.00 C ATOM 438 CD2 TYR A 31 9.072 2.184 0.685 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.029 -0.544 1.097 1.00 0.00 C ATOM 440 CE2 TYR A 31 10.164 1.417 0.327 1.00 0.00 C ATOM 441 CZ TYR A 31 10.138 0.054 0.535 1.00 0.00 C ATOM 442 OH TYR A 31 11.223 -0.714 0.179 1.00 0.00 O ATOM 0 H TYR A 31 4.959 3.909 -0.294 1.00 0.00 H new ATOM 0 HA TYR A 31 5.547 1.158 0.406 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.017 3.499 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.493 2.246 2.679 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.076 -0.240 1.892 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.096 3.251 0.521 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.011 -1.612 1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.033 1.882 -0.113 1.00 0.00 H new ATOM 0 HH TYR A 31 11.919 -0.140 -0.203 1.00 0.00 H new ATOM 452 N CYS A 32 3.590 1.256 1.900 1.00 0.00 N ATOM 453 CA CYS A 32 2.360 1.292 2.680 1.00 0.00 C ATOM 454 C CYS A 32 2.658 1.596 4.142 1.00 0.00 C ATOM 455 O CYS A 32 3.715 1.234 4.659 1.00 0.00 O ATOM 456 CB CYS A 32 1.615 -0.041 2.564 1.00 0.00 C ATOM 457 SG CYS A 32 -0.193 0.090 2.767 1.00 0.00 S ATOM 0 H CYS A 32 3.890 0.320 1.628 1.00 0.00 H new ATOM 0 HA CYS A 32 1.728 2.086 2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.829 -0.480 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.004 -0.728 3.315 1.00 0.00 H new ATOM 462 N THR A 33 1.721 2.263 4.803 1.00 0.00 N ATOM 463 CA THR A 33 1.881 2.614 6.208 1.00 0.00 C ATOM 464 C THR A 33 1.037 1.703 7.093 1.00 0.00 C ATOM 465 O THR A 33 0.756 2.030 8.246 1.00 0.00 O ATOM 466 CB THR A 33 1.490 4.075 6.439 1.00 0.00 C ATOM 467 OG1 THR A 33 0.081 4.213 6.497 1.00 0.00 O ATOM 468 CG2 THR A 33 1.999 5.011 5.364 1.00 0.00 C ATOM 0 H THR A 33 0.842 2.572 4.389 1.00 0.00 H new ATOM 0 HA THR A 33 2.930 2.481 6.474 1.00 0.00 H new ATOM 0 HB THR A 33 1.955 4.351 7.386 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.150 5.154 6.647 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.686 6.030 5.591 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.087 4.966 5.328 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.591 4.712 4.398 1.00 0.00 H new ATOM 476 N GLY A 34 0.632 0.557 6.546 1.00 0.00 N ATOM 477 CA GLY A 34 -0.179 -0.384 7.302 1.00 0.00 C ATOM 478 C GLY A 34 -1.332 0.284 8.029 1.00 0.00 C ATOM 479 O GLY A 34 -1.542 0.051 9.219 1.00 0.00 O ATOM 0 H GLY A 34 0.851 0.264 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.573 -1.142 6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.451 -0.900 8.027 1.00 0.00 H new ATOM 483 N ARG A 35 -2.079 1.120 7.313 1.00 0.00 N ATOM 484 CA ARG A 35 -3.213 1.824 7.902 1.00 0.00 C ATOM 485 C ARG A 35 -4.440 1.746 7.001 1.00 0.00 C ATOM 486 O ARG A 35 -5.550 1.491 7.467 1.00 0.00 O ATOM 487 CB ARG A 35 -2.850 3.287 8.163 1.00 0.00 C ATOM 488 CG ARG A 35 -3.471 3.851 9.430 1.00 0.00 C ATOM 489 CD ARG A 35 -4.758 4.604 9.133 1.00 0.00 C ATOM 490 NE ARG A 35 -4.533 6.041 9.000 1.00 0.00 N ATOM 491 CZ ARG A 35 -5.498 6.954 9.090 1.00 0.00 C ATOM 492 NH1 ARG A 35 -6.753 6.583 9.311 1.00 0.00 N ATOM 493 NH2 ARG A 35 -5.207 8.241 8.957 1.00 0.00 N ATOM 0 H ARG A 35 -1.920 1.326 6.327 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.454 1.339 8.848 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.766 3.378 8.228 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.169 3.889 7.313 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.676 3.039 10.128 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.761 4.519 9.918 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.199 4.219 8.213 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.477 4.422 9.932 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.581 6.364 8.828 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.982 5.594 9.413 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.488 7.287 9.379 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.244 8.531 8.786 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.946 8.941 9.026 1.00 0.00 H new ATOM 507 N SER A 36 -4.233 1.970 5.710 1.00 0.00 N ATOM 508 CA SER A 36 -5.324 1.929 4.742 1.00 0.00 C ATOM 509 C SER A 36 -4.852 1.366 3.406 1.00 0.00 C ATOM 510 O SER A 36 -3.664 1.109 3.212 1.00 0.00 O ATOM 511 CB SER A 36 -5.905 3.330 4.539 1.00 0.00 C ATOM 512 OG SER A 36 -6.954 3.585 5.458 1.00 0.00 O ATOM 0 H SER A 36 -3.320 2.182 5.308 1.00 0.00 H new ATOM 0 HA SER A 36 -6.099 1.272 5.137 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.119 4.075 4.664 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.278 3.428 3.520 1.00 0.00 H new ATOM 0 HG SER A 36 -6.845 3.013 6.246 1.00 0.00 H new ATOM 518 N CYS A 37 -5.794 1.179 2.488 1.00 0.00 N ATOM 519 CA CYS A 37 -5.482 0.648 1.166 1.00 0.00 C ATOM 520 C CYS A 37 -4.929 1.739 0.248 1.00 0.00 C ATOM 521 O CYS A 37 -4.556 1.470 -0.894 1.00 0.00 O ATOM 522 CB CYS A 37 -6.733 0.028 0.541 1.00 0.00 C ATOM 523 SG CYS A 37 -6.458 -0.704 -1.104 1.00 0.00 S ATOM 0 H CYS A 37 -6.781 1.388 2.635 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.717 -0.119 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.117 -0.742 1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.504 0.794 0.462 1.00 0.00 H new ATOM 528 N GLU A 38 -4.882 2.970 0.749 1.00 0.00 N ATOM 529 CA GLU A 38 -4.378 4.093 -0.033 1.00 0.00 C ATOM 530 C GLU A 38 -2.852 4.131 -0.024 1.00 0.00 C ATOM 531 O GLU A 38 -2.229 4.222 1.034 1.00 0.00 O ATOM 532 CB GLU A 38 -4.934 5.410 0.512 1.00 0.00 C ATOM 533 CG GLU A 38 -4.762 5.568 2.014 1.00 0.00 C ATOM 534 CD GLU A 38 -4.459 6.997 2.419 1.00 0.00 C ATOM 535 OE1 GLU A 38 -5.365 7.667 2.958 1.00 0.00 O ATOM 536 OE2 GLU A 38 -3.315 7.447 2.197 1.00 0.00 O ATOM 0 H GLU A 38 -5.186 3.214 1.691 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.711 3.960 -1.062 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.438 6.240 0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.994 5.476 0.267 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.671 5.237 2.517 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.955 4.919 2.354 1.00 0.00 H new ATOM 543 N CYS A 39 -2.258 4.067 -1.212 1.00 0.00 N ATOM 544 CA CYS A 39 -0.806 4.101 -1.348 1.00 0.00 C ATOM 545 C CYS A 39 -0.320 5.539 -1.538 1.00 0.00 C ATOM 546 O CYS A 39 -0.647 6.182 -2.535 1.00 0.00 O ATOM 547 CB CYS A 39 -0.368 3.236 -2.535 1.00 0.00 C ATOM 548 SG CYS A 39 1.423 3.269 -2.877 1.00 0.00 S ATOM 0 H CYS A 39 -2.761 3.991 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.362 3.702 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.670 2.206 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.901 3.568 -3.426 1.00 0.00 H new ATOM 553 N PRO A 40 0.466 6.069 -0.580 1.00 0.00 N ATOM 554 CA PRO A 40 0.986 7.437 -0.652 1.00 0.00 C ATOM 555 C PRO A 40 1.502 7.798 -2.042 1.00 0.00 C ATOM 556 O PRO A 40 1.703 6.925 -2.887 1.00 0.00 O ATOM 557 CB PRO A 40 2.131 7.421 0.358 1.00 0.00 C ATOM 558 CG PRO A 40 1.707 6.426 1.382 1.00 0.00 C ATOM 559 CD PRO A 40 0.907 5.379 0.650 1.00 0.00 C ATOM 0 HA PRO A 40 0.216 8.180 -0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.071 7.132 -0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.285 8.405 0.800 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.572 5.981 1.873 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.108 6.900 2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.511 4.501 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.059 5.037 1.243 1.00 0.00 H new ATOM 567 N SER A 41 1.711 9.090 -2.273 1.00 0.00 N ATOM 568 CA SER A 41 2.200 9.567 -3.562 1.00 0.00 C ATOM 569 C SER A 41 3.676 9.947 -3.482 1.00 0.00 C ATOM 570 O SER A 41 4.149 10.795 -4.239 1.00 0.00 O ATOM 571 CB SER A 41 1.377 10.769 -4.029 1.00 0.00 C ATOM 572 OG SER A 41 1.814 11.962 -3.401 1.00 0.00 O ATOM 0 H SER A 41 1.550 9.825 -1.585 1.00 0.00 H new ATOM 0 HA SER A 41 2.093 8.757 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.460 10.872 -5.111 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.324 10.601 -3.805 1.00 0.00 H new ATOM 0 HG SER A 41 1.273 12.715 -3.718 1.00 0.00 H new ATOM 578 N TYR A 42 4.399 9.315 -2.564 1.00 0.00 N ATOM 579 CA TYR A 42 5.820 9.588 -2.390 1.00 0.00 C ATOM 580 C TYR A 42 6.570 8.325 -1.970 1.00 0.00 C ATOM 581 O TYR A 42 6.024 7.474 -1.269 1.00 0.00 O ATOM 582 CB TYR A 42 6.027 10.691 -1.349 1.00 0.00 C ATOM 583 CG TYR A 42 5.635 10.285 0.054 1.00 0.00 C ATOM 584 CD1 TYR A 42 4.350 10.511 0.530 1.00 0.00 C ATOM 585 CD2 TYR A 42 6.551 9.675 0.901 1.00 0.00 C ATOM 586 CE1 TYR A 42 3.989 10.141 1.812 1.00 0.00 C ATOM 587 CE2 TYR A 42 6.198 9.302 2.184 1.00 0.00 C ATOM 588 CZ TYR A 42 4.916 9.537 2.634 1.00 0.00 C ATOM 589 OH TYR A 42 4.561 9.167 3.911 1.00 0.00 O ATOM 0 H TYR A 42 4.024 8.610 -1.929 1.00 0.00 H new ATOM 0 HA TYR A 42 6.220 9.924 -3.347 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.076 10.989 -1.352 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.446 11.566 -1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.621 10.983 -0.112 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.556 9.489 0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.986 10.324 2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.922 8.829 2.831 1.00 0.00 H new ATOM 0 HH TYR A 42 5.329 8.754 4.357 1.00 0.00 H new ATOM 599 N PRO A 43 7.838 8.187 -2.396 1.00 0.00 N ATOM 600 CA PRO A 43 8.660 7.021 -2.061 1.00 0.00 C ATOM 601 C PRO A 43 9.120 7.035 -0.607 1.00 0.00 C ATOM 602 O PRO A 43 9.228 8.095 0.010 1.00 0.00 O ATOM 603 CB PRO A 43 9.857 7.155 -3.002 1.00 0.00 C ATOM 604 CG PRO A 43 9.974 8.618 -3.252 1.00 0.00 C ATOM 605 CD PRO A 43 8.568 9.155 -3.237 1.00 0.00 C ATOM 0 HA PRO A 43 8.111 6.086 -2.175 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.765 6.756 -2.549 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.696 6.606 -3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.583 9.097 -2.486 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.456 8.813 -4.210 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.527 10.161 -2.819 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.149 9.210 -4.242 1.00 0.00 H new