USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 339 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 50 ASN : amide:sc= 1.02 K(o=1,f=-0.23) USER MOD Set 1.2: A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 40 CYS SG : rot -129:sc= 0.704 USER MOD Set 2.2: A 43 CYS SG : rot 180:sc= 0.632 USER MOD Set 2.3: A 45 ASN : amide:sc= 0.0916 X(o=1.6,f=1.8) USER MOD Set 2.4: A 47 TYR OH : rot -29:sc= 0.189 USER MOD Set 3.1: A 39 HIS : no HE2:sc= 0.861 K(o=2.8,f=-4.7!) USER MOD Set 3.2: A 46 HIS : no HE2:sc= 1.9 K(o=2.8,f=-4.5!) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00112 USER MOD Single : A 14 CYS SG : rot 167:sc= 1.2 USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= 0.964 (180deg=0.673) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 78:sc= 0.00154 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0.237 USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 -21.172 -19.574 -8.182 1.00 10.00 N ATOM 140 CA SER A 10 -21.685 -18.387 -7.477 1.00 10.00 C ATOM 141 C SER A 10 -21.984 -18.546 -5.987 1.00 10.00 C ATOM 142 O SER A 10 -22.872 -19.285 -5.552 1.00 10.00 O ATOM 143 CB SER A 10 -22.907 -17.779 -8.151 1.00 10.00 C ATOM 144 OG SER A 10 -23.238 -16.559 -7.511 1.00 10.00 O ATOM 0 HA SER A 10 -20.830 -17.715 -7.548 1.00 10.00 H new ATOM 0 HB2 SER A 10 -22.704 -17.605 -9.208 1.00 10.00 H new ATOM 0 HB3 SER A 10 -23.748 -18.471 -8.097 1.00 10.00 H new ATOM 0 HG SER A 10 -24.024 -16.165 -7.944 1.00 10.00 H new ATOM 150 N ARG A 11 -21.276 -17.707 -5.230 1.00 10.00 N ATOM 151 CA ARG A 11 -21.410 -17.491 -3.785 1.00 10.00 C ATOM 152 C ARG A 11 -22.799 -16.968 -3.431 1.00 10.00 C ATOM 153 O ARG A 11 -23.331 -17.285 -2.371 1.00 10.00 O ATOM 154 CB ARG A 11 -20.360 -16.456 -3.346 1.00 10.00 C ATOM 155 CG ARG A 11 -18.933 -16.996 -3.186 1.00 10.00 C ATOM 156 CD ARG A 11 -18.262 -17.665 -4.399 1.00 10.00 C ATOM 157 NE ARG A 11 -18.091 -16.752 -5.547 1.00 10.00 N ATOM 158 CZ ARG A 11 -17.615 -17.090 -6.735 1.00 10.00 C ATOM 159 NH1 ARG A 11 -17.227 -18.300 -7.009 1.00 10.00 N ATOM 160 NH2 ARG A 11 -17.524 -16.206 -7.686 1.00 10.00 N ATOM 0 H ARG A 11 -20.546 -17.121 -5.634 1.00 10.00 H new ATOM 0 HA ARG A 11 -21.261 -18.442 -3.273 1.00 10.00 H new ATOM 0 HB2 ARG A 11 -20.345 -15.647 -4.076 1.00 10.00 H new ATOM 0 HB3 ARG A 11 -20.675 -16.023 -2.397 1.00 10.00 H new ATOM 0 HG2 ARG A 11 -18.298 -16.168 -2.871 1.00 10.00 H new ATOM 0 HG3 ARG A 11 -18.941 -17.719 -2.371 1.00 10.00 H new ATOM 0 HD2 ARG A 11 -17.287 -18.049 -4.100 1.00 10.00 H new ATOM 0 HD3 ARG A 11 -18.860 -18.521 -4.710 1.00 10.00 H new ATOM 0 HE ARG A 11 -18.363 -15.778 -5.413 1.00 10.00 H new ATOM 0 HH11 ARG A 11 -17.284 -19.028 -6.296 1.00 10.00 H new ATOM 0 HH12 ARG A 11 -16.866 -18.522 -7.937 1.00 10.00 H new ATOM 0 HH21 ARG A 11 -17.821 -15.245 -7.519 1.00 10.00 H new ATOM 0 HH22 ARG A 11 -17.156 -16.475 -8.599 1.00 10.00 H new ATOM 174 N GLU A 12 -23.387 -16.187 -4.336 1.00 10.00 N ATOM 175 CA GLU A 12 -24.720 -15.586 -4.169 1.00 10.00 C ATOM 176 C GLU A 12 -25.820 -16.645 -3.984 1.00 10.00 C ATOM 177 O GLU A 12 -26.721 -16.468 -3.160 1.00 10.00 O ATOM 178 CB GLU A 12 -25.028 -14.672 -5.366 1.00 10.00 C ATOM 179 CG GLU A 12 -26.248 -13.773 -5.131 1.00 10.00 C ATOM 180 CD GLU A 12 -26.503 -12.867 -6.352 1.00 10.00 C ATOM 181 OE1 GLU A 12 -25.881 -11.780 -6.451 1.00 10.00 O ATOM 182 OE2 GLU A 12 -27.329 -13.232 -7.224 1.00 10.00 O ATOM 0 H GLU A 12 -22.947 -15.947 -5.224 1.00 10.00 H new ATOM 0 HA GLU A 12 -24.708 -14.992 -3.255 1.00 10.00 H new ATOM 0 HB2 GLU A 12 -24.158 -14.049 -5.574 1.00 10.00 H new ATOM 0 HB3 GLU A 12 -25.200 -15.285 -6.251 1.00 10.00 H new ATOM 0 HG2 GLU A 12 -27.127 -14.388 -4.939 1.00 10.00 H new ATOM 0 HG3 GLU A 12 -26.088 -13.160 -4.244 1.00 10.00 H new ATOM 189 N ARG A 13 -25.733 -17.773 -4.704 1.00 10.00 N ATOM 190 CA ARG A 13 -26.695 -18.883 -4.591 1.00 10.00 C ATOM 191 C ARG A 13 -26.655 -19.521 -3.197 1.00 10.00 C ATOM 192 O ARG A 13 -27.701 -19.721 -2.580 1.00 10.00 O ATOM 193 CB ARG A 13 -26.430 -19.919 -5.692 1.00 10.00 C ATOM 194 CG ARG A 13 -26.784 -19.390 -7.090 1.00 10.00 C ATOM 195 CD ARG A 13 -26.505 -20.452 -8.163 1.00 10.00 C ATOM 196 NE ARG A 13 -27.109 -20.087 -9.459 1.00 10.00 N ATOM 197 CZ ARG A 13 -28.361 -20.286 -9.840 1.00 10.00 C ATOM 198 NH1 ARG A 13 -29.249 -20.867 -9.081 1.00 10.00 N ATOM 199 NH2 ARG A 13 -28.756 -19.891 -11.017 1.00 10.00 N ATOM 0 H ARG A 13 -24.992 -17.943 -5.384 1.00 10.00 H new ATOM 0 HA ARG A 13 -27.700 -18.485 -4.727 1.00 10.00 H new ATOM 0 HB2 ARG A 13 -25.379 -20.207 -5.671 1.00 10.00 H new ATOM 0 HB3 ARG A 13 -27.011 -20.818 -5.489 1.00 10.00 H new ATOM 0 HG2 ARG A 13 -27.835 -19.104 -7.120 1.00 10.00 H new ATOM 0 HG3 ARG A 13 -26.203 -18.492 -7.301 1.00 10.00 H new ATOM 0 HD2 ARG A 13 -25.429 -20.574 -8.284 1.00 10.00 H new ATOM 0 HD3 ARG A 13 -26.900 -21.414 -7.835 1.00 10.00 H new ATOM 0 HE ARG A 13 -26.495 -19.632 -10.135 1.00 10.00 H new ATOM 0 HH11 ARG A 13 -28.990 -21.190 -8.149 1.00 10.00 H new ATOM 0 HH12 ARG A 13 -30.202 -20.998 -9.420 1.00 10.00 H new ATOM 0 HH21 ARG A 13 -28.100 -19.428 -11.646 1.00 10.00 H new ATOM 0 HH22 ARG A 13 -29.721 -20.045 -11.309 1.00 10.00 H new ATOM 213 N CYS A 14 -25.457 -19.784 -2.671 1.00 10.00 N ATOM 214 CA CYS A 14 -25.282 -20.297 -1.307 1.00 10.00 C ATOM 215 C CYS A 14 -25.707 -19.268 -0.242 1.00 10.00 C ATOM 216 O CYS A 14 -26.363 -19.611 0.744 1.00 10.00 O ATOM 217 CB CYS A 14 -23.818 -20.683 -1.115 1.00 10.00 C ATOM 218 SG CYS A 14 -23.669 -21.618 0.433 1.00 10.00 S ATOM 0 H CYS A 14 -24.581 -19.648 -3.176 1.00 10.00 H new ATOM 0 HA CYS A 14 -25.925 -21.168 -1.179 1.00 10.00 H new ATOM 0 HB2 CYS A 14 -23.471 -21.284 -1.956 1.00 10.00 H new ATOM 0 HB3 CYS A 14 -23.192 -19.791 -1.081 1.00 10.00 H new ATOM 0 HG CYS A 14 -22.500 -22.184 0.488 1.00 10.00 H new ATOM 224 N ALA A 15 -25.376 -17.992 -0.459 1.00 10.00 N ATOM 225 CA ALA A 15 -25.739 -16.901 0.442 1.00 10.00 C ATOM 226 C ALA A 15 -27.270 -16.768 0.565 1.00 10.00 C ATOM 227 O ALA A 15 -27.778 -16.610 1.674 1.00 10.00 O ATOM 228 CB ALA A 15 -25.097 -15.610 -0.074 1.00 10.00 C ATOM 0 H ALA A 15 -24.843 -17.687 -1.274 1.00 10.00 H new ATOM 0 HA ALA A 15 -25.366 -17.110 1.445 1.00 10.00 H new ATOM 0 HB1 ALA A 15 -25.358 -14.784 0.588 1.00 10.00 H new ATOM 0 HB2 ALA A 15 -24.014 -15.727 -0.098 1.00 10.00 H new ATOM 0 HB3 ALA A 15 -25.462 -15.399 -1.079 1.00 10.00 H new ATOM 234 N ASP A 16 -28.021 -16.904 -0.534 1.00 10.00 N ATOM 235 CA ASP A 16 -29.491 -16.895 -0.520 1.00 10.00 C ATOM 236 C ASP A 16 -30.069 -18.045 0.331 1.00 10.00 C ATOM 237 O ASP A 16 -31.030 -17.844 1.074 1.00 10.00 O ATOM 238 CB ASP A 16 -30.016 -16.974 -1.958 1.00 10.00 C ATOM 239 CG ASP A 16 -31.547 -16.834 -2.011 1.00 10.00 C ATOM 240 OD1 ASP A 16 -32.060 -15.714 -1.776 1.00 10.00 O ATOM 241 OD2 ASP A 16 -32.239 -17.837 -2.308 1.00 10.00 O ATOM 0 H ASP A 16 -27.624 -17.024 -1.466 1.00 10.00 H new ATOM 0 HA ASP A 16 -29.819 -15.963 -0.060 1.00 10.00 H new ATOM 0 HB2 ASP A 16 -29.557 -16.187 -2.557 1.00 10.00 H new ATOM 0 HB3 ASP A 16 -29.722 -17.925 -2.402 1.00 10.00 H new ATOM 246 N ALA A 17 -29.456 -19.234 0.273 1.00 10.00 N ATOM 247 CA ALA A 17 -29.848 -20.388 1.089 1.00 10.00 C ATOM 248 C ALA A 17 -29.616 -20.142 2.598 1.00 10.00 C ATOM 249 O ALA A 17 -30.405 -20.594 3.430 1.00 10.00 O ATOM 250 CB ALA A 17 -29.110 -21.638 0.592 1.00 10.00 C ATOM 0 H ALA A 17 -28.668 -19.423 -0.347 1.00 10.00 H new ATOM 0 HA ALA A 17 -30.921 -20.545 0.975 1.00 10.00 H new ATOM 0 HB1 ALA A 17 -29.400 -22.497 1.197 1.00 10.00 H new ATOM 0 HB2 ALA A 17 -29.370 -21.824 -0.450 1.00 10.00 H new ATOM 0 HB3 ALA A 17 -28.034 -21.483 0.675 1.00 10.00 H new ATOM 256 N LEU A 18 -28.567 -19.393 2.965 1.00 10.00 N ATOM 257 CA LEU A 18 -28.264 -18.977 4.335 1.00 10.00 C ATOM 258 C LEU A 18 -29.269 -17.892 4.785 1.00 10.00 C ATOM 259 O LEU A 18 -29.755 -17.914 5.918 1.00 10.00 O ATOM 260 CB LEU A 18 -26.782 -18.535 4.340 1.00 10.00 C ATOM 261 CG LEU A 18 -26.367 -17.511 5.403 1.00 10.00 C ATOM 262 CD1 LEU A 18 -26.510 -18.021 6.839 1.00 10.00 C ATOM 263 CD2 LEU A 18 -24.904 -17.112 5.210 1.00 10.00 C ATOM 0 H LEU A 18 -27.884 -19.050 2.290 1.00 10.00 H new ATOM 0 HA LEU A 18 -28.379 -19.778 5.066 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -26.163 -19.424 4.465 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -26.549 -18.120 3.360 1.00 10.00 H new ATOM 0 HG LEU A 18 -27.043 -16.667 5.268 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -26.198 -17.242 7.535 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -27.551 -18.283 7.030 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -25.883 -18.902 6.976 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -24.622 -16.385 5.971 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -24.271 -17.995 5.300 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -24.774 -16.672 4.221 1.00 10.00 H new ATOM 275 N LYS A 19 -29.622 -16.953 3.897 1.00 10.00 N ATOM 276 CA LYS A 19 -30.572 -15.856 4.106 1.00 10.00 C ATOM 277 C LYS A 19 -31.984 -16.258 4.557 1.00 10.00 C ATOM 278 O LYS A 19 -32.726 -15.393 5.025 1.00 10.00 O ATOM 279 CB LYS A 19 -30.670 -15.066 2.786 1.00 10.00 C ATOM 280 CG LYS A 19 -30.876 -13.580 3.065 1.00 10.00 C ATOM 281 CD LYS A 19 -31.870 -12.881 2.125 1.00 10.00 C ATOM 282 CE LYS A 19 -33.325 -13.366 2.251 1.00 10.00 C ATOM 283 NZ LYS A 19 -33.885 -13.164 3.615 1.00 10.00 N ATOM 0 H LYS A 19 -29.227 -16.940 2.957 1.00 10.00 H new ATOM 0 HA LYS A 19 -30.178 -15.270 4.936 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -29.761 -15.209 2.201 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -31.497 -15.448 2.188 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -31.223 -13.462 4.091 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -29.913 -13.074 2.994 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -31.841 -11.809 2.320 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -31.541 -13.027 1.096 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -33.944 -12.836 1.527 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -33.373 -14.425 1.997 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -34.924 -13.197 3.572 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -33.540 -13.915 4.247 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -33.583 -12.238 3.981 1.00 10.00 H new ATOM 297 N THR A 20 -32.375 -17.523 4.400 1.00 10.00 N ATOM 298 CA THR A 20 -33.718 -18.037 4.737 1.00 10.00 C ATOM 299 C THR A 20 -33.743 -18.984 5.945 1.00 10.00 C ATOM 300 O THR A 20 -34.826 -19.394 6.371 1.00 10.00 O ATOM 301 CB THR A 20 -34.376 -18.705 3.517 1.00 10.00 C ATOM 302 OG1 THR A 20 -33.573 -19.764 3.042 1.00 10.00 O ATOM 303 CG2 THR A 20 -34.584 -17.713 2.369 1.00 10.00 C ATOM 0 H THR A 20 -31.757 -18.243 4.026 1.00 10.00 H new ATOM 0 HA THR A 20 -34.298 -17.161 5.029 1.00 10.00 H new ATOM 0 HB THR A 20 -35.345 -19.078 3.847 1.00 10.00 H new ATOM 0 HG1 THR A 20 -34.005 -20.180 2.267 1.00 10.00 H new ATOM 0 HG21 THR A 20 -35.051 -18.224 1.527 1.00 10.00 H new ATOM 0 HG22 THR A 20 -35.229 -16.900 2.703 1.00 10.00 H new ATOM 0 HG23 THR A 20 -33.621 -17.308 2.059 1.00 10.00 H new ATOM 311 N LEU A 21 -32.586 -19.309 6.544 1.00 10.00 N ATOM 312 CA LEU A 21 -32.507 -20.133 7.757 1.00 10.00 C ATOM 313 C LEU A 21 -33.188 -19.417 8.950 1.00 10.00 C ATOM 314 O LEU A 21 -33.131 -18.180 9.001 1.00 10.00 O ATOM 315 CB LEU A 21 -31.029 -20.420 8.082 1.00 10.00 C ATOM 316 CG LEU A 21 -30.262 -21.242 7.028 1.00 10.00 C ATOM 317 CD1 LEU A 21 -28.815 -21.435 7.485 1.00 10.00 C ATOM 318 CD2 LEU A 21 -30.874 -22.624 6.791 1.00 10.00 C ATOM 0 H LEU A 21 -31.676 -19.005 6.197 1.00 10.00 H new ATOM 0 HA LEU A 21 -33.031 -21.073 7.583 1.00 10.00 H new ATOM 0 HB2 LEU A 21 -30.515 -19.469 8.219 1.00 10.00 H new ATOM 0 HB3 LEU A 21 -30.981 -20.949 9.034 1.00 10.00 H new ATOM 0 HG LEU A 21 -30.316 -20.682 6.094 1.00 10.00 H new ATOM 0 HD11 LEU A 21 -28.272 -22.016 6.740 1.00 10.00 H new ATOM 0 HD12 LEU A 21 -28.338 -20.462 7.604 1.00 10.00 H new ATOM 0 HD13 LEU A 21 -28.802 -21.964 8.438 1.00 10.00 H new ATOM 0 HD21 LEU A 21 -30.291 -23.156 6.039 1.00 10.00 H new ATOM 0 HD22 LEU A 21 -30.867 -23.190 7.723 1.00 10.00 H new ATOM 0 HD23 LEU A 21 -31.901 -22.512 6.442 1.00 10.00 H new ATOM 330 N PRO A 22 -33.806 -20.139 9.910 1.00 10.00 N ATOM 331 CA PRO A 22 -34.455 -19.535 11.078 1.00 10.00 C ATOM 332 C PRO A 22 -33.533 -18.553 11.813 1.00 10.00 C ATOM 333 O PRO A 22 -32.397 -18.888 12.154 1.00 10.00 O ATOM 334 CB PRO A 22 -34.885 -20.700 11.977 1.00 10.00 C ATOM 335 CG PRO A 22 -35.003 -21.877 11.013 1.00 10.00 C ATOM 336 CD PRO A 22 -33.930 -21.590 9.964 1.00 10.00 C ATOM 0 HA PRO A 22 -35.314 -18.936 10.775 1.00 10.00 H new ATOM 0 HB2 PRO A 22 -34.151 -20.895 12.759 1.00 10.00 H new ATOM 0 HB3 PRO A 22 -35.833 -20.493 12.474 1.00 10.00 H new ATOM 0 HG2 PRO A 22 -34.827 -22.827 11.517 1.00 10.00 H new ATOM 0 HG3 PRO A 22 -35.996 -21.932 10.567 1.00 10.00 H new ATOM 0 HD2 PRO A 22 -32.982 -22.054 10.237 1.00 10.00 H new ATOM 0 HD3 PRO A 22 -34.214 -21.995 8.993 1.00 10.00 H new ATOM 344 N ASP A 23 -34.005 -17.328 12.048 1.00 10.00 N ATOM 345 CA ASP A 23 -33.206 -16.273 12.686 1.00 10.00 C ATOM 346 C ASP A 23 -32.720 -16.646 14.096 1.00 10.00 C ATOM 347 O ASP A 23 -31.584 -16.349 14.463 1.00 10.00 O ATOM 348 CB ASP A 23 -34.008 -14.966 12.693 1.00 10.00 C ATOM 349 CG ASP A 23 -33.078 -13.746 12.701 1.00 10.00 C ATOM 350 OD1 ASP A 23 -32.408 -13.519 11.664 1.00 10.00 O ATOM 351 OD2 ASP A 23 -33.035 -13.010 13.716 1.00 10.00 O ATOM 0 H ASP A 23 -34.951 -17.036 11.803 1.00 10.00 H new ATOM 0 HA ASP A 23 -32.298 -16.142 12.097 1.00 10.00 H new ATOM 0 HB2 ASP A 23 -34.655 -14.928 11.816 1.00 10.00 H new ATOM 0 HB3 ASP A 23 -34.656 -14.938 13.569 1.00 10.00 H new ATOM 356 N GLU A 24 -33.555 -17.347 14.869 1.00 10.00 N ATOM 357 CA GLU A 24 -33.203 -17.841 16.207 1.00 10.00 C ATOM 358 C GLU A 24 -32.102 -18.920 16.147 1.00 10.00 C ATOM 359 O GLU A 24 -31.187 -18.918 16.971 1.00 10.00 O ATOM 360 CB GLU A 24 -34.472 -18.365 16.900 1.00 10.00 C ATOM 361 CG GLU A 24 -34.230 -18.761 18.362 1.00 10.00 C ATOM 362 CD GLU A 24 -35.554 -19.115 19.068 1.00 10.00 C ATOM 363 OE1 GLU A 24 -36.072 -20.243 18.874 1.00 10.00 O ATOM 364 OE2 GLU A 24 -36.086 -18.272 19.832 1.00 10.00 O ATOM 0 H GLU A 24 -34.503 -17.591 14.583 1.00 10.00 H new ATOM 0 HA GLU A 24 -32.792 -17.017 16.791 1.00 10.00 H new ATOM 0 HB2 GLU A 24 -35.246 -17.598 16.859 1.00 10.00 H new ATOM 0 HB3 GLU A 24 -34.850 -19.228 16.352 1.00 10.00 H new ATOM 0 HG2 GLU A 24 -33.553 -19.614 18.404 1.00 10.00 H new ATOM 0 HG3 GLU A 24 -33.742 -17.941 18.888 1.00 10.00 H new ATOM 371 N GLU A 25 -32.139 -19.813 15.150 1.00 10.00 N ATOM 372 CA GLU A 25 -31.112 -20.842 14.944 1.00 10.00 C ATOM 373 C GLU A 25 -29.772 -20.192 14.556 1.00 10.00 C ATOM 374 O GLU A 25 -28.732 -20.509 15.136 1.00 10.00 O ATOM 375 CB GLU A 25 -31.600 -21.819 13.862 1.00 10.00 C ATOM 376 CG GLU A 25 -30.726 -23.064 13.686 1.00 10.00 C ATOM 377 CD GLU A 25 -30.883 -24.052 14.860 1.00 10.00 C ATOM 378 OE1 GLU A 25 -31.798 -24.911 14.815 1.00 10.00 O ATOM 379 OE2 GLU A 25 -30.092 -23.984 15.831 1.00 10.00 O ATOM 0 H GLU A 25 -32.888 -19.842 14.458 1.00 10.00 H new ATOM 0 HA GLU A 25 -30.946 -21.395 15.869 1.00 10.00 H new ATOM 0 HB2 GLU A 25 -32.614 -22.135 14.107 1.00 10.00 H new ATOM 0 HB3 GLU A 25 -31.652 -21.290 12.910 1.00 10.00 H new ATOM 0 HG2 GLU A 25 -30.991 -23.564 12.754 1.00 10.00 H new ATOM 0 HG3 GLU A 25 -29.681 -22.764 13.602 1.00 10.00 H new ATOM 386 N VAL A 26 -29.800 -19.231 13.622 1.00 10.00 N ATOM 387 CA VAL A 26 -28.619 -18.455 13.206 1.00 10.00 C ATOM 388 C VAL A 26 -28.022 -17.709 14.406 1.00 10.00 C ATOM 389 O VAL A 26 -26.811 -17.765 14.619 1.00 10.00 O ATOM 390 CB VAL A 26 -28.979 -17.502 12.046 1.00 10.00 C ATOM 391 CG1 VAL A 26 -27.895 -16.459 11.745 1.00 10.00 C ATOM 392 CG2 VAL A 26 -29.210 -18.314 10.764 1.00 10.00 C ATOM 0 H VAL A 26 -30.652 -18.966 13.127 1.00 10.00 H new ATOM 0 HA VAL A 26 -27.855 -19.138 12.835 1.00 10.00 H new ATOM 0 HB VAL A 26 -29.876 -16.972 12.364 1.00 10.00 H new ATOM 0 HG11 VAL A 26 -28.219 -15.826 10.919 1.00 10.00 H new ATOM 0 HG12 VAL A 26 -27.726 -15.844 12.629 1.00 10.00 H new ATOM 0 HG13 VAL A 26 -26.969 -16.965 11.473 1.00 10.00 H new ATOM 0 HG21 VAL A 26 -29.464 -17.639 9.947 1.00 10.00 H new ATOM 0 HG22 VAL A 26 -28.303 -18.863 10.513 1.00 10.00 H new ATOM 0 HG23 VAL A 26 -30.028 -19.017 10.921 1.00 10.00 H new ATOM 402 N ASP A 27 -28.852 -17.057 15.228 1.00 10.00 N ATOM 403 CA ASP A 27 -28.407 -16.361 16.440 1.00 10.00 C ATOM 404 C ASP A 27 -27.722 -17.313 17.440 1.00 10.00 C ATOM 405 O ASP A 27 -26.668 -16.970 17.978 1.00 10.00 O ATOM 406 CB ASP A 27 -29.592 -15.631 17.085 1.00 10.00 C ATOM 407 CG ASP A 27 -29.155 -14.811 18.311 1.00 10.00 C ATOM 408 OD1 ASP A 27 -28.497 -13.758 18.130 1.00 10.00 O ATOM 409 OD2 ASP A 27 -29.489 -15.201 19.455 1.00 10.00 O ATOM 0 H ASP A 27 -29.858 -16.997 15.070 1.00 10.00 H new ATOM 0 HA ASP A 27 -27.655 -15.627 16.151 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -30.056 -14.971 16.352 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -30.348 -16.357 17.383 1.00 10.00 H new ATOM 414 N SER A 28 -28.263 -18.520 17.658 1.00 10.00 N ATOM 415 CA SER A 28 -27.646 -19.528 18.536 1.00 10.00 C ATOM 416 C SER A 28 -26.255 -19.945 18.040 1.00 10.00 C ATOM 417 O SER A 28 -25.322 -20.024 18.842 1.00 10.00 O ATOM 418 CB SER A 28 -28.534 -20.770 18.679 1.00 10.00 C ATOM 419 OG SER A 28 -29.680 -20.471 19.463 1.00 10.00 O ATOM 0 H SER A 28 -29.138 -18.826 17.233 1.00 10.00 H new ATOM 0 HA SER A 28 -27.538 -19.058 19.514 1.00 10.00 H new ATOM 0 HB2 SER A 28 -28.841 -21.121 17.694 1.00 10.00 H new ATOM 0 HB3 SER A 28 -27.968 -21.578 19.143 1.00 10.00 H new ATOM 0 HG SER A 28 -30.334 -19.989 18.915 1.00 10.00 H new ATOM 425 N ILE A 29 -26.078 -20.169 16.730 1.00 10.00 N ATOM 426 CA ILE A 29 -24.772 -20.501 16.140 1.00 10.00 C ATOM 427 C ILE A 29 -23.794 -19.329 16.329 1.00 10.00 C ATOM 428 O ILE A 29 -22.665 -19.525 16.785 1.00 10.00 O ATOM 429 CB ILE A 29 -24.911 -20.895 14.649 1.00 10.00 C ATOM 430 CG1 ILE A 29 -25.818 -22.137 14.479 1.00 10.00 C ATOM 431 CG2 ILE A 29 -23.517 -21.187 14.061 1.00 10.00 C ATOM 432 CD1 ILE A 29 -26.270 -22.381 13.032 1.00 10.00 C ATOM 0 H ILE A 29 -26.836 -20.125 16.049 1.00 10.00 H new ATOM 0 HA ILE A 29 -24.367 -21.369 16.660 1.00 10.00 H new ATOM 0 HB ILE A 29 -25.372 -20.063 14.117 1.00 10.00 H new ATOM 0 HG12 ILE A 29 -25.283 -23.017 14.836 1.00 10.00 H new ATOM 0 HG13 ILE A 29 -26.699 -22.021 15.110 1.00 10.00 H new ATOM 0 HG21 ILE A 29 -23.616 -21.464 13.011 1.00 10.00 H new ATOM 0 HG22 ILE A 29 -22.893 -20.297 14.144 1.00 10.00 H new ATOM 0 HG23 ILE A 29 -23.055 -22.007 14.611 1.00 10.00 H new ATOM 0 HD11 ILE A 29 -26.902 -23.268 12.993 1.00 10.00 H new ATOM 0 HD12 ILE A 29 -26.833 -21.518 12.676 1.00 10.00 H new ATOM 0 HD13 ILE A 29 -25.396 -22.530 12.398 1.00 10.00 H new ATOM 444 N LEU A 30 -24.218 -18.094 16.036 1.00 10.00 N ATOM 445 CA LEU A 30 -23.385 -16.900 16.222 1.00 10.00 C ATOM 446 C LEU A 30 -22.974 -16.683 17.692 1.00 10.00 C ATOM 447 O LEU A 30 -21.862 -16.221 17.952 1.00 10.00 O ATOM 448 CB LEU A 30 -24.100 -15.664 15.645 1.00 10.00 C ATOM 449 CG LEU A 30 -24.199 -15.642 14.106 1.00 10.00 C ATOM 450 CD1 LEU A 30 -24.914 -14.369 13.653 1.00 10.00 C ATOM 451 CD2 LEU A 30 -22.822 -15.674 13.442 1.00 10.00 C ATOM 0 H LEU A 30 -25.147 -17.894 15.664 1.00 10.00 H new ATOM 0 HA LEU A 30 -22.456 -17.057 15.673 1.00 10.00 H new ATOM 0 HB2 LEU A 30 -25.106 -15.615 16.062 1.00 10.00 H new ATOM 0 HB3 LEU A 30 -23.574 -14.768 15.975 1.00 10.00 H new ATOM 0 HG LEU A 30 -24.754 -16.532 13.808 1.00 10.00 H new ATOM 0 HD11 LEU A 30 -24.982 -14.357 12.565 1.00 10.00 H new ATOM 0 HD12 LEU A 30 -25.917 -14.344 14.079 1.00 10.00 H new ATOM 0 HD13 LEU A 30 -24.354 -13.497 13.991 1.00 10.00 H new ATOM 0 HD21 LEU A 30 -22.940 -15.657 12.359 1.00 10.00 H new ATOM 0 HD22 LEU A 30 -22.245 -14.805 13.758 1.00 10.00 H new ATOM 0 HD23 LEU A 30 -22.297 -16.583 13.736 1.00 10.00 H new ATOM 463 N ALA A 31 -23.830 -17.046 18.651 1.00 10.00 N ATOM 464 CA ALA A 31 -23.562 -16.944 20.087 1.00 10.00 C ATOM 465 C ALA A 31 -22.585 -18.012 20.639 1.00 10.00 C ATOM 466 O ALA A 31 -22.157 -17.896 21.790 1.00 10.00 O ATOM 467 CB ALA A 31 -24.906 -16.999 20.827 1.00 10.00 C ATOM 0 H ALA A 31 -24.752 -17.429 18.444 1.00 10.00 H new ATOM 0 HA ALA A 31 -23.052 -15.996 20.257 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -24.733 -16.925 21.901 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -25.534 -16.170 20.502 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -25.406 -17.942 20.604 1.00 10.00 H new ATOM 473 N GLU A 32 -22.225 -19.045 19.861 1.00 10.00 N ATOM 474 CA GLU A 32 -21.333 -20.140 20.300 1.00 10.00 C ATOM 475 C GLU A 32 -20.119 -20.394 19.382 1.00 10.00 C ATOM 476 O GLU A 32 -19.097 -20.896 19.856 1.00 10.00 O ATOM 477 CB GLU A 32 -22.142 -21.439 20.471 1.00 10.00 C ATOM 478 CG GLU A 32 -23.172 -21.355 21.608 1.00 10.00 C ATOM 479 CD GLU A 32 -23.803 -22.734 21.886 1.00 10.00 C ATOM 480 OE1 GLU A 32 -24.846 -23.074 21.274 1.00 10.00 O ATOM 481 OE2 GLU A 32 -23.266 -23.490 22.734 1.00 10.00 O ATOM 0 H GLU A 32 -22.546 -19.148 18.898 1.00 10.00 H new ATOM 0 HA GLU A 32 -20.916 -19.813 21.253 1.00 10.00 H new ATOM 0 HB2 GLU A 32 -22.656 -21.667 19.537 1.00 10.00 H new ATOM 0 HB3 GLU A 32 -21.458 -22.264 20.667 1.00 10.00 H new ATOM 0 HG2 GLU A 32 -22.691 -20.982 22.512 1.00 10.00 H new ATOM 0 HG3 GLU A 32 -23.952 -20.641 21.345 1.00 10.00 H new ATOM 488 N ASP A 33 -20.192 -20.042 18.094 1.00 10.00 N ATOM 489 CA ASP A 33 -19.122 -20.225 17.101 1.00 10.00 C ATOM 490 C ASP A 33 -18.793 -18.949 16.298 1.00 10.00 C ATOM 491 O ASP A 33 -17.674 -18.816 15.798 1.00 10.00 O ATOM 492 CB ASP A 33 -19.524 -21.355 16.143 1.00 10.00 C ATOM 493 CG ASP A 33 -19.390 -22.744 16.788 1.00 10.00 C ATOM 494 OD1 ASP A 33 -18.243 -23.239 16.920 1.00 10.00 O ATOM 495 OD2 ASP A 33 -20.424 -23.365 17.134 1.00 10.00 O ATOM 0 H ASP A 33 -21.025 -19.607 17.698 1.00 10.00 H new ATOM 0 HA ASP A 33 -18.215 -20.477 17.650 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -20.554 -21.205 15.820 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -18.900 -21.310 15.250 1.00 10.00 H new ATOM 500 N GLY A 34 -19.731 -17.999 16.180 1.00 10.00 N ATOM 501 CA GLY A 34 -19.541 -16.721 15.468 1.00 10.00 C ATOM 502 C GLY A 34 -19.393 -16.815 13.939 1.00 10.00 C ATOM 503 O GLY A 34 -19.147 -15.800 13.288 1.00 10.00 O ATOM 0 H GLY A 34 -20.663 -18.096 16.584 1.00 10.00 H new ATOM 0 HA2 GLY A 34 -20.389 -16.074 15.692 1.00 10.00 H new ATOM 0 HA3 GLY A 34 -18.653 -16.233 15.870 1.00 10.00 H new ATOM 507 N GLU A 35 -19.545 -18.006 13.355 1.00 10.00 N ATOM 508 CA GLU A 35 -19.427 -18.291 11.918 1.00 10.00 C ATOM 509 C GLU A 35 -20.319 -19.486 11.538 1.00 10.00 C ATOM 510 O GLU A 35 -20.708 -20.281 12.398 1.00 10.00 O ATOM 511 CB GLU A 35 -17.974 -18.646 11.525 1.00 10.00 C ATOM 512 CG GLU A 35 -16.897 -17.664 12.000 1.00 10.00 C ATOM 513 CD GLU A 35 -15.531 -17.973 11.363 1.00 10.00 C ATOM 514 OE1 GLU A 35 -14.856 -18.942 11.788 1.00 10.00 O ATOM 515 OE2 GLU A 35 -15.121 -17.230 10.438 1.00 10.00 O ATOM 0 H GLU A 35 -19.765 -18.842 13.897 1.00 10.00 H new ATOM 0 HA GLU A 35 -19.737 -17.390 11.389 1.00 10.00 H new ATOM 0 HB2 GLU A 35 -17.740 -19.633 11.924 1.00 10.00 H new ATOM 0 HB3 GLU A 35 -17.919 -18.720 10.439 1.00 10.00 H new ATOM 0 HG2 GLU A 35 -17.195 -16.646 11.748 1.00 10.00 H new ATOM 0 HG3 GLU A 35 -16.813 -17.712 13.086 1.00 10.00 H new ATOM 522 N ILE A 36 -20.617 -19.632 10.246 1.00 10.00 N ATOM 523 CA ILE A 36 -21.442 -20.706 9.676 1.00 10.00 C ATOM 524 C ILE A 36 -20.719 -21.376 8.501 1.00 10.00 C ATOM 525 O ILE A 36 -20.179 -20.714 7.613 1.00 10.00 O ATOM 526 CB ILE A 36 -22.817 -20.149 9.226 1.00 10.00 C ATOM 527 CG1 ILE A 36 -23.610 -19.626 10.444 1.00 10.00 C ATOM 528 CG2 ILE A 36 -23.657 -21.204 8.475 1.00 10.00 C ATOM 529 CD1 ILE A 36 -24.873 -18.857 10.060 1.00 10.00 C ATOM 0 H ILE A 36 -20.278 -18.981 9.537 1.00 10.00 H new ATOM 0 HA ILE A 36 -21.610 -21.459 10.446 1.00 10.00 H new ATOM 0 HB ILE A 36 -22.618 -19.329 8.536 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -23.885 -20.469 11.078 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -22.965 -18.978 11.037 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -24.611 -20.767 8.180 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -23.118 -21.533 7.586 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -23.836 -22.059 9.128 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -25.381 -18.518 10.963 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -24.603 -17.995 9.451 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -25.537 -19.509 9.492 1.00 10.00 H new ATOM 541 N ASP A 37 -20.785 -22.705 8.479 1.00 10.00 N ATOM 542 CA ASP A 37 -20.328 -23.569 7.389 1.00 10.00 C ATOM 543 C ASP A 37 -21.580 -24.018 6.618 1.00 10.00 C ATOM 544 O ASP A 37 -22.538 -24.514 7.221 1.00 10.00 O ATOM 545 CB ASP A 37 -19.563 -24.768 7.969 1.00 10.00 C ATOM 546 CG ASP A 37 -19.336 -25.877 6.926 1.00 10.00 C ATOM 547 OD1 ASP A 37 -18.890 -25.572 5.797 1.00 10.00 O ATOM 548 OD2 ASP A 37 -19.615 -27.060 7.230 1.00 10.00 O ATOM 0 H ASP A 37 -21.177 -23.236 9.257 1.00 10.00 H new ATOM 0 HA ASP A 37 -19.647 -23.046 6.717 1.00 10.00 H new ATOM 0 HB2 ASP A 37 -18.600 -24.431 8.352 1.00 10.00 H new ATOM 0 HB3 ASP A 37 -20.118 -25.175 8.814 1.00 10.00 H new ATOM 553 N MET A 38 -21.587 -23.834 5.298 1.00 10.00 N ATOM 554 CA MET A 38 -22.726 -24.147 4.429 1.00 10.00 C ATOM 555 C MET A 38 -22.288 -25.010 3.240 1.00 10.00 C ATOM 556 O MET A 38 -21.194 -24.837 2.698 1.00 10.00 O ATOM 557 CB MET A 38 -23.367 -22.823 3.981 1.00 10.00 C ATOM 558 CG MET A 38 -24.778 -22.972 3.399 1.00 10.00 C ATOM 559 SD MET A 38 -26.032 -23.572 4.566 1.00 10.00 S ATOM 560 CE MET A 38 -27.520 -23.301 3.567 1.00 10.00 C ATOM 0 H MET A 38 -20.787 -23.456 4.791 1.00 10.00 H new ATOM 0 HA MET A 38 -23.466 -24.734 4.973 1.00 10.00 H new ATOM 0 HB2 MET A 38 -23.408 -22.145 4.834 1.00 10.00 H new ATOM 0 HB3 MET A 38 -22.725 -22.356 3.234 1.00 10.00 H new ATOM 0 HG2 MET A 38 -25.098 -22.005 3.011 1.00 10.00 H new ATOM 0 HG3 MET A 38 -24.735 -23.657 2.552 1.00 10.00 H new ATOM 0 HE1 MET A 38 -28.399 -23.616 4.130 1.00 10.00 H new ATOM 0 HE2 MET A 38 -27.606 -22.242 3.323 1.00 10.00 H new ATOM 0 HE3 MET A 38 -27.451 -23.881 2.647 1.00 10.00 H new ATOM 570 N HIS A 39 -23.149 -25.945 2.835 1.00 10.00 N ATOM 571 CA HIS A 39 -22.882 -26.896 1.755 1.00 10.00 C ATOM 572 C HIS A 39 -23.423 -26.404 0.402 1.00 10.00 C ATOM 573 O HIS A 39 -24.530 -25.863 0.311 1.00 10.00 O ATOM 574 CB HIS A 39 -23.524 -28.237 2.138 1.00 10.00 C ATOM 575 CG HIS A 39 -23.211 -29.352 1.173 1.00 10.00 C ATOM 576 ND1 HIS A 39 -22.044 -30.077 1.130 1.00 10.00 N ATOM 577 CD2 HIS A 39 -24.028 -29.840 0.188 1.00 10.00 C ATOM 578 CE1 HIS A 39 -22.149 -30.983 0.145 1.00 10.00 C ATOM 579 NE2 HIS A 39 -23.347 -30.881 -0.461 1.00 10.00 N ATOM 0 H HIS A 39 -24.070 -26.065 3.257 1.00 10.00 H new ATOM 0 HA HIS A 39 -21.804 -27.005 1.633 1.00 10.00 H new ATOM 0 HB2 HIS A 39 -23.183 -28.523 3.133 1.00 10.00 H new ATOM 0 HB3 HIS A 39 -24.605 -28.110 2.195 1.00 10.00 H new ATOM 0 HD1 HIS A 39 -21.237 -29.949 1.741 1.00 10.00 H new ATOM 0 HD2 HIS A 39 -25.021 -29.486 -0.048 1.00 10.00 H new ATOM 0 HE1 HIS A 39 -21.381 -31.693 -0.123 1.00 10.00 H new ATOM 587 N CYS A 40 -22.642 -26.630 -0.654 1.00 10.00 N ATOM 588 CA CYS A 40 -22.954 -26.300 -2.037 1.00 10.00 C ATOM 589 C CYS A 40 -23.785 -27.428 -2.676 1.00 10.00 C ATOM 590 O CYS A 40 -23.248 -28.321 -3.336 1.00 10.00 O ATOM 591 CB CYS A 40 -21.633 -26.068 -2.783 1.00 10.00 C ATOM 592 SG CYS A 40 -21.964 -25.262 -4.372 1.00 10.00 S ATOM 0 H CYS A 40 -21.727 -27.072 -0.559 1.00 10.00 H new ATOM 0 HA CYS A 40 -23.555 -25.393 -2.092 1.00 10.00 H new ATOM 0 HB2 CYS A 40 -20.968 -25.448 -2.181 1.00 10.00 H new ATOM 0 HB3 CYS A 40 -21.124 -27.018 -2.945 1.00 10.00 H new ATOM 0 HG CYS A 40 -21.379 -25.925 -5.325 1.00 10.00 H new ATOM 597 N ASP A 41 -25.106 -27.418 -2.481 1.00 10.00 N ATOM 598 CA ASP A 41 -26.008 -28.433 -3.053 1.00 10.00 C ATOM 599 C ASP A 41 -25.977 -28.501 -4.602 1.00 10.00 C ATOM 600 O ASP A 41 -26.448 -29.475 -5.195 1.00 10.00 O ATOM 601 CB ASP A 41 -27.434 -28.239 -2.516 1.00 10.00 C ATOM 602 CG ASP A 41 -28.133 -26.992 -3.083 1.00 10.00 C ATOM 603 OD1 ASP A 41 -27.889 -25.876 -2.564 1.00 10.00 O ATOM 604 OD2 ASP A 41 -28.950 -27.131 -4.024 1.00 10.00 O ATOM 0 H ASP A 41 -25.584 -26.710 -1.924 1.00 10.00 H new ATOM 0 HA ASP A 41 -25.635 -29.403 -2.725 1.00 10.00 H new ATOM 0 HB2 ASP A 41 -28.028 -29.121 -2.756 1.00 10.00 H new ATOM 0 HB3 ASP A 41 -27.399 -28.165 -1.429 1.00 10.00 H new ATOM 609 N TYR A 42 -25.391 -27.490 -5.255 1.00 10.00 N ATOM 610 CA TYR A 42 -25.212 -27.393 -6.703 1.00 10.00 C ATOM 611 C TYR A 42 -24.166 -28.375 -7.271 1.00 10.00 C ATOM 612 O TYR A 42 -24.378 -28.904 -8.368 1.00 10.00 O ATOM 613 CB TYR A 42 -24.820 -25.948 -7.041 1.00 10.00 C ATOM 614 CG TYR A 42 -25.971 -24.970 -6.886 1.00 10.00 C ATOM 615 CD1 TYR A 42 -26.911 -24.842 -7.928 1.00 10.00 C ATOM 616 CD2 TYR A 42 -26.142 -24.237 -5.691 1.00 10.00 C ATOM 617 CE1 TYR A 42 -28.024 -23.993 -7.779 1.00 10.00 C ATOM 618 CE2 TYR A 42 -27.277 -23.421 -5.524 1.00 10.00 C ATOM 619 CZ TYR A 42 -28.215 -23.288 -6.572 1.00 10.00 C ATOM 620 OH TYR A 42 -29.274 -22.440 -6.453 1.00 10.00 O ATOM 0 H TYR A 42 -25.012 -26.681 -4.762 1.00 10.00 H new ATOM 0 HA TYR A 42 -26.156 -27.671 -7.171 1.00 10.00 H new ATOM 0 HB2 TYR A 42 -23.999 -25.639 -6.394 1.00 10.00 H new ATOM 0 HB3 TYR A 42 -24.451 -25.908 -8.066 1.00 10.00 H new ATOM 0 HD1 TYR A 42 -26.777 -25.397 -8.844 1.00 10.00 H new ATOM 0 HD2 TYR A 42 -25.403 -24.302 -4.906 1.00 10.00 H new ATOM 0 HE1 TYR A 42 -28.731 -23.881 -8.588 1.00 10.00 H new ATOM 0 HE2 TYR A 42 -27.431 -22.896 -4.593 1.00 10.00 H new ATOM 0 HH TYR A 42 -29.267 -22.032 -5.562 1.00 10.00 H new ATOM 630 N CYS A 43 -23.057 -28.621 -6.556 1.00 10.00 N ATOM 631 CA CYS A 43 -21.971 -29.514 -6.999 1.00 10.00 C ATOM 632 C CYS A 43 -21.247 -30.345 -5.905 1.00 10.00 C ATOM 633 O CYS A 43 -20.481 -31.249 -6.253 1.00 10.00 O ATOM 634 CB CYS A 43 -20.986 -28.711 -7.867 1.00 10.00 C ATOM 635 SG CYS A 43 -20.324 -27.241 -7.029 1.00 10.00 S ATOM 0 H CYS A 43 -22.886 -28.201 -5.642 1.00 10.00 H new ATOM 0 HA CYS A 43 -22.459 -30.296 -7.581 1.00 10.00 H new ATOM 0 HB2 CYS A 43 -20.159 -29.358 -8.159 1.00 10.00 H new ATOM 0 HB3 CYS A 43 -21.488 -28.403 -8.784 1.00 10.00 H new ATOM 0 HG CYS A 43 -19.503 -26.622 -7.824 1.00 10.00 H new ATOM 640 N GLY A 44 -21.492 -30.107 -4.610 1.00 10.00 N ATOM 641 CA GLY A 44 -20.943 -30.894 -3.489 1.00 10.00 C ATOM 642 C GLY A 44 -19.866 -30.206 -2.635 1.00 10.00 C ATOM 643 O GLY A 44 -19.397 -30.792 -1.656 1.00 10.00 O ATOM 0 H GLY A 44 -22.093 -29.343 -4.301 1.00 10.00 H new ATOM 0 HA2 GLY A 44 -21.767 -31.179 -2.835 1.00 10.00 H new ATOM 0 HA3 GLY A 44 -20.523 -31.816 -3.892 1.00 10.00 H new ATOM 647 N ASN A 45 -19.460 -28.986 -2.994 1.00 10.00 N ATOM 648 CA ASN A 45 -18.458 -28.183 -2.278 1.00 10.00 C ATOM 649 C ASN A 45 -19.019 -27.522 -0.991 1.00 10.00 C ATOM 650 O ASN A 45 -20.101 -27.869 -0.517 1.00 10.00 O ATOM 651 CB ASN A 45 -17.877 -27.176 -3.287 1.00 10.00 C ATOM 652 CG ASN A 45 -17.020 -27.855 -4.347 1.00 10.00 C ATOM 653 OD1 ASN A 45 -16.134 -28.647 -4.053 1.00 10.00 O ATOM 654 ND2 ASN A 45 -17.241 -27.571 -5.608 1.00 10.00 N ATOM 0 H ASN A 45 -19.830 -28.512 -3.818 1.00 10.00 H new ATOM 0 HA ASN A 45 -17.660 -28.823 -1.903 1.00 10.00 H new ATOM 0 HB2 ASN A 45 -18.692 -26.638 -3.771 1.00 10.00 H new ATOM 0 HB3 ASN A 45 -17.277 -26.437 -2.756 1.00 10.00 H new ATOM 0 HD21 ASN A 45 -16.677 -28.009 -6.336 1.00 10.00 H new ATOM 0 HD22 ASN A 45 -17.977 -26.912 -5.861 1.00 10.00 H new ATOM 661 N HIS A 46 -18.273 -26.586 -0.396 1.00 10.00 N ATOM 662 CA HIS A 46 -18.588 -25.883 0.851 1.00 10.00 C ATOM 663 C HIS A 46 -18.193 -24.391 0.800 1.00 10.00 C ATOM 664 O HIS A 46 -17.409 -23.973 -0.057 1.00 10.00 O ATOM 665 CB HIS A 46 -17.862 -26.604 1.998 1.00 10.00 C ATOM 666 CG HIS A 46 -18.699 -27.674 2.655 1.00 10.00 C ATOM 667 ND1 HIS A 46 -19.345 -27.562 3.863 1.00 10.00 N ATOM 668 CD2 HIS A 46 -18.969 -28.926 2.171 1.00 10.00 C ATOM 669 CE1 HIS A 46 -19.996 -28.710 4.104 1.00 10.00 C ATOM 670 NE2 HIS A 46 -19.803 -29.578 3.092 1.00 10.00 N ATOM 0 H HIS A 46 -17.384 -26.282 -0.794 1.00 10.00 H new ATOM 0 HA HIS A 46 -19.666 -25.903 1.008 1.00 10.00 H new ATOM 0 HB2 HIS A 46 -16.946 -27.054 1.614 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -17.566 -25.871 2.749 1.00 10.00 H new ATOM 0 HD1 HIS A 46 -19.332 -26.745 4.473 1.00 10.00 H new ATOM 0 HD2 HIS A 46 -18.604 -29.340 1.243 1.00 10.00 H new ATOM 0 HE1 HIS A 46 -20.590 -28.910 4.984 1.00 10.00 H new ATOM 678 N TYR A 47 -18.719 -23.590 1.732 1.00 10.00 N ATOM 679 CA TYR A 47 -18.453 -22.163 1.881 1.00 10.00 C ATOM 680 C TYR A 47 -18.467 -21.826 3.371 1.00 10.00 C ATOM 681 O TYR A 47 -19.259 -22.395 4.131 1.00 10.00 O ATOM 682 CB TYR A 47 -19.559 -21.311 1.240 1.00 10.00 C ATOM 683 CG TYR A 47 -19.885 -21.535 -0.220 1.00 10.00 C ATOM 684 CD1 TYR A 47 -20.733 -22.600 -0.577 1.00 10.00 C ATOM 685 CD2 TYR A 47 -19.484 -20.595 -1.190 1.00 10.00 C ATOM 686 CE1 TYR A 47 -21.235 -22.692 -1.885 1.00 10.00 C ATOM 687 CE2 TYR A 47 -19.967 -20.704 -2.509 1.00 10.00 C ATOM 688 CZ TYR A 47 -20.872 -21.731 -2.850 1.00 10.00 C ATOM 689 OH TYR A 47 -21.409 -21.780 -4.096 1.00 10.00 O ATOM 0 H TYR A 47 -19.372 -23.939 2.434 1.00 10.00 H new ATOM 0 HA TYR A 47 -17.497 -21.950 1.403 1.00 10.00 H new ATOM 0 HB2 TYR A 47 -20.473 -21.469 1.812 1.00 10.00 H new ATOM 0 HB3 TYR A 47 -19.284 -20.263 1.362 1.00 10.00 H new ATOM 0 HD1 TYR A 47 -20.998 -23.347 0.156 1.00 10.00 H new ATOM 0 HD2 TYR A 47 -18.810 -19.795 -0.924 1.00 10.00 H new ATOM 0 HE1 TYR A 47 -21.900 -23.500 -2.152 1.00 10.00 H new ATOM 0 HE2 TYR A 47 -19.644 -19.999 -3.261 1.00 10.00 H new ATOM 0 HH TYR A 47 -21.622 -22.709 -4.324 1.00 10.00 H new ATOM 699 N LEU A 48 -17.637 -20.868 3.776 1.00 10.00 N ATOM 700 CA LEU A 48 -17.593 -20.381 5.152 1.00 10.00 C ATOM 701 C LEU A 48 -18.052 -18.913 5.194 1.00 10.00 C ATOM 702 O LEU A 48 -17.687 -18.135 4.310 1.00 10.00 O ATOM 703 CB LEU A 48 -16.162 -20.527 5.705 1.00 10.00 C ATOM 704 CG LEU A 48 -15.609 -21.966 5.743 1.00 10.00 C ATOM 705 CD1 LEU A 48 -14.163 -21.945 6.239 1.00 10.00 C ATOM 706 CD2 LEU A 48 -16.418 -22.875 6.669 1.00 10.00 C ATOM 0 H LEU A 48 -16.973 -20.405 3.156 1.00 10.00 H new ATOM 0 HA LEU A 48 -18.266 -20.970 5.775 1.00 10.00 H new ATOM 0 HB2 LEU A 48 -15.493 -19.915 5.100 1.00 10.00 H new ATOM 0 HB3 LEU A 48 -16.139 -20.120 6.716 1.00 10.00 H new ATOM 0 HG LEU A 48 -15.674 -22.361 4.729 1.00 10.00 H new ATOM 0 HD11 LEU A 48 -13.773 -22.962 6.266 1.00 10.00 H new ATOM 0 HD12 LEU A 48 -13.556 -21.341 5.565 1.00 10.00 H new ATOM 0 HD13 LEU A 48 -14.128 -21.517 7.241 1.00 10.00 H new ATOM 0 HD21 LEU A 48 -15.989 -23.877 6.661 1.00 10.00 H new ATOM 0 HD22 LEU A 48 -16.392 -22.477 7.683 1.00 10.00 H new ATOM 0 HD23 LEU A 48 -17.451 -22.920 6.323 1.00 10.00 H new ATOM 718 N PHE A 49 -18.827 -18.520 6.206 1.00 10.00 N ATOM 719 CA PHE A 49 -19.345 -17.154 6.381 1.00 10.00 C ATOM 720 C PHE A 49 -19.194 -16.709 7.845 1.00 10.00 C ATOM 721 O PHE A 49 -19.640 -17.411 8.753 1.00 10.00 O ATOM 722 CB PHE A 49 -20.826 -17.102 5.953 1.00 10.00 C ATOM 723 CG PHE A 49 -21.148 -17.537 4.531 1.00 10.00 C ATOM 724 CD1 PHE A 49 -21.076 -16.610 3.473 1.00 10.00 C ATOM 725 CD2 PHE A 49 -21.588 -18.849 4.266 1.00 10.00 C ATOM 726 CE1 PHE A 49 -21.428 -16.987 2.164 1.00 10.00 C ATOM 727 CE2 PHE A 49 -21.954 -19.221 2.960 1.00 10.00 C ATOM 728 CZ PHE A 49 -21.871 -18.294 1.907 1.00 10.00 C ATOM 0 H PHE A 49 -19.122 -19.156 6.947 1.00 10.00 H new ATOM 0 HA PHE A 49 -18.770 -16.472 5.755 1.00 10.00 H new ATOM 0 HB2 PHE A 49 -21.399 -17.728 6.637 1.00 10.00 H new ATOM 0 HB3 PHE A 49 -21.181 -16.080 6.083 1.00 10.00 H new ATOM 0 HD1 PHE A 49 -20.747 -15.600 3.668 1.00 10.00 H new ATOM 0 HD2 PHE A 49 -21.644 -19.571 5.068 1.00 10.00 H new ATOM 0 HE1 PHE A 49 -21.357 -16.272 1.358 1.00 10.00 H new ATOM 0 HE2 PHE A 49 -22.301 -20.225 2.765 1.00 10.00 H new ATOM 0 HZ PHE A 49 -22.147 -18.586 0.904 1.00 10.00 H new ATOM 738 N ASN A 50 -18.580 -15.548 8.091 1.00 10.00 N ATOM 739 CA ASN A 50 -18.401 -14.989 9.444 1.00 10.00 C ATOM 740 C ASN A 50 -19.610 -14.120 9.841 1.00 10.00 C ATOM 741 O ASN A 50 -20.439 -13.796 8.993 1.00 10.00 O ATOM 742 CB ASN A 50 -17.080 -14.191 9.568 1.00 10.00 C ATOM 743 CG ASN A 50 -16.124 -14.326 8.396 1.00 10.00 C ATOM 744 OD1 ASN A 50 -16.199 -13.571 7.438 1.00 10.00 O ATOM 745 ND2 ASN A 50 -15.228 -15.281 8.410 1.00 10.00 N ATOM 0 H ASN A 50 -18.188 -14.961 7.354 1.00 10.00 H new ATOM 0 HA ASN A 50 -18.338 -15.827 10.138 1.00 10.00 H new ATOM 0 HB2 ASN A 50 -17.323 -13.136 9.697 1.00 10.00 H new ATOM 0 HB3 ASN A 50 -16.565 -14.512 10.474 1.00 10.00 H new ATOM 0 HD21 ASN A 50 -14.592 -15.395 7.621 1.00 10.00 H new ATOM 0 HD22 ASN A 50 -15.166 -15.911 9.210 1.00 10.00 H new ATOM 752 N ALA A 51 -19.712 -13.698 11.106 1.00 10.00 N ATOM 753 CA ALA A 51 -20.842 -12.896 11.597 1.00 10.00 C ATOM 754 C ALA A 51 -21.097 -11.622 10.764 1.00 10.00 C ATOM 755 O ALA A 51 -22.245 -11.329 10.429 1.00 10.00 O ATOM 756 CB ALA A 51 -20.588 -12.547 13.070 1.00 10.00 C ATOM 0 H ALA A 51 -19.013 -13.902 11.821 1.00 10.00 H new ATOM 0 HA ALA A 51 -21.748 -13.494 11.496 1.00 10.00 H new ATOM 0 HB1 ALA A 51 -21.418 -11.951 13.451 1.00 10.00 H new ATOM 0 HB2 ALA A 51 -20.503 -13.465 13.652 1.00 10.00 H new ATOM 0 HB3 ALA A 51 -19.663 -11.977 13.155 1.00 10.00 H new ATOM 762 N MET A 52 -20.042 -10.893 10.378 1.00 10.00 N ATOM 763 CA MET A 52 -20.158 -9.703 9.520 1.00 10.00 C ATOM 764 C MET A 52 -20.608 -10.046 8.085 1.00 10.00 C ATOM 765 O MET A 52 -21.398 -9.307 7.497 1.00 10.00 O ATOM 766 CB MET A 52 -18.880 -8.844 9.584 1.00 10.00 C ATOM 767 CG MET A 52 -17.587 -9.473 9.045 1.00 10.00 C ATOM 768 SD MET A 52 -17.379 -9.420 7.242 1.00 10.00 S ATOM 769 CE MET A 52 -15.683 -10.049 7.120 1.00 10.00 C ATOM 0 H MET A 52 -19.083 -11.110 10.651 1.00 10.00 H new ATOM 0 HA MET A 52 -20.962 -9.085 9.919 1.00 10.00 H new ATOM 0 HB2 MET A 52 -19.064 -7.922 9.032 1.00 10.00 H new ATOM 0 HB3 MET A 52 -18.712 -8.564 10.624 1.00 10.00 H new ATOM 0 HG2 MET A 52 -16.739 -8.966 9.505 1.00 10.00 H new ATOM 0 HG3 MET A 52 -17.549 -10.514 9.366 1.00 10.00 H new ATOM 0 HE1 MET A 52 -15.383 -10.086 6.073 1.00 10.00 H new ATOM 0 HE2 MET A 52 -15.010 -9.389 7.667 1.00 10.00 H new ATOM 0 HE3 MET A 52 -15.635 -11.051 7.546 1.00 10.00 H new ATOM 779 N ASP A 53 -20.151 -11.174 7.528 1.00 10.00 N ATOM 780 CA ASP A 53 -20.530 -11.644 6.188 1.00 10.00 C ATOM 781 C ASP A 53 -22.014 -12.061 6.167 1.00 10.00 C ATOM 782 O ASP A 53 -22.787 -11.648 5.302 1.00 10.00 O ATOM 783 CB ASP A 53 -19.597 -12.809 5.806 1.00 10.00 C ATOM 784 CG ASP A 53 -19.424 -13.046 4.292 1.00 10.00 C ATOM 785 OD1 ASP A 53 -19.909 -12.240 3.465 1.00 10.00 O ATOM 786 OD2 ASP A 53 -18.758 -14.046 3.930 1.00 10.00 O ATOM 0 H ASP A 53 -19.497 -11.796 8.002 1.00 10.00 H new ATOM 0 HA ASP A 53 -20.418 -10.846 5.454 1.00 10.00 H new ATOM 0 HB2 ASP A 53 -18.615 -12.625 6.243 1.00 10.00 H new ATOM 0 HB3 ASP A 53 -19.981 -13.723 6.259 1.00 10.00 H new ATOM 791 N ILE A 54 -22.441 -12.817 7.186 1.00 10.00 N ATOM 792 CA ILE A 54 -23.828 -13.233 7.410 1.00 10.00 C ATOM 793 C ILE A 54 -24.728 -11.997 7.558 1.00 10.00 C ATOM 794 O ILE A 54 -25.828 -11.970 7.006 1.00 10.00 O ATOM 795 CB ILE A 54 -23.892 -14.142 8.663 1.00 10.00 C ATOM 796 CG1 ILE A 54 -23.146 -15.475 8.423 1.00 10.00 C ATOM 797 CG2 ILE A 54 -25.346 -14.435 9.072 1.00 10.00 C ATOM 798 CD1 ILE A 54 -22.714 -16.177 9.712 1.00 10.00 C ATOM 0 H ILE A 54 -21.805 -13.168 7.903 1.00 10.00 H new ATOM 0 HA ILE A 54 -24.191 -13.803 6.555 1.00 10.00 H new ATOM 0 HB ILE A 54 -23.403 -13.601 9.473 1.00 10.00 H new ATOM 0 HG12 ILE A 54 -23.790 -16.145 7.853 1.00 10.00 H new ATOM 0 HG13 ILE A 54 -22.265 -15.283 7.811 1.00 10.00 H new ATOM 0 HG21 ILE A 54 -25.354 -15.075 9.954 1.00 10.00 H new ATOM 0 HG22 ILE A 54 -25.856 -13.499 9.299 1.00 10.00 H new ATOM 0 HG23 ILE A 54 -25.860 -14.939 8.253 1.00 10.00 H new ATOM 0 HD11 ILE A 54 -22.197 -17.104 9.466 1.00 10.00 H new ATOM 0 HD12 ILE A 54 -22.044 -15.526 10.274 1.00 10.00 H new ATOM 0 HD13 ILE A 54 -23.593 -16.401 10.316 1.00 10.00 H new ATOM 810 N ALA A 55 -24.266 -10.964 8.272 1.00 10.00 N ATOM 811 CA ALA A 55 -25.025 -9.732 8.482 1.00 10.00 C ATOM 812 C ALA A 55 -25.324 -8.982 7.171 1.00 10.00 C ATOM 813 O ALA A 55 -26.473 -8.588 6.957 1.00 10.00 O ATOM 814 CB ALA A 55 -24.292 -8.841 9.492 1.00 10.00 C ATOM 0 H ALA A 55 -23.350 -10.962 8.721 1.00 10.00 H new ATOM 0 HA ALA A 55 -25.998 -10.005 8.890 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -24.860 -7.923 9.647 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -24.193 -9.371 10.440 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -23.302 -8.595 9.109 1.00 10.00 H new ATOM 820 N GLU A 56 -24.348 -8.806 6.270 1.00 10.00 N ATOM 821 CA GLU A 56 -24.603 -8.138 4.981 1.00 10.00 C ATOM 822 C GLU A 56 -25.468 -9.008 4.054 1.00 10.00 C ATOM 823 O GLU A 56 -26.352 -8.491 3.367 1.00 10.00 O ATOM 824 CB GLU A 56 -23.312 -7.643 4.302 1.00 10.00 C ATOM 825 CG GLU A 56 -22.290 -8.720 3.922 1.00 10.00 C ATOM 826 CD GLU A 56 -21.109 -8.103 3.144 1.00 10.00 C ATOM 827 OE1 GLU A 56 -20.241 -7.440 3.764 1.00 10.00 O ATOM 828 OE2 GLU A 56 -21.042 -8.264 1.901 1.00 10.00 O ATOM 0 H GLU A 56 -23.384 -9.112 6.405 1.00 10.00 H new ATOM 0 HA GLU A 56 -25.181 -7.240 5.199 1.00 10.00 H new ATOM 0 HB2 GLU A 56 -23.587 -7.098 3.399 1.00 10.00 H new ATOM 0 HB3 GLU A 56 -22.826 -6.930 4.968 1.00 10.00 H new ATOM 0 HG2 GLU A 56 -21.921 -9.212 4.822 1.00 10.00 H new ATOM 0 HG3 GLU A 56 -22.771 -9.486 3.314 1.00 10.00 H new ATOM 835 N ILE A 57 -25.281 -10.334 4.071 1.00 10.00 N ATOM 836 CA ILE A 57 -26.105 -11.265 3.289 1.00 10.00 C ATOM 837 C ILE A 57 -27.572 -11.195 3.740 1.00 10.00 C ATOM 838 O ILE A 57 -28.465 -11.077 2.903 1.00 10.00 O ATOM 839 CB ILE A 57 -25.527 -12.694 3.438 1.00 10.00 C ATOM 840 CG1 ILE A 57 -24.230 -12.806 2.603 1.00 10.00 C ATOM 841 CG2 ILE A 57 -26.534 -13.789 3.029 1.00 10.00 C ATOM 842 CD1 ILE A 57 -23.383 -14.035 2.951 1.00 10.00 C ATOM 0 H ILE A 57 -24.557 -10.791 4.625 1.00 10.00 H new ATOM 0 HA ILE A 57 -26.081 -10.987 2.235 1.00 10.00 H new ATOM 0 HB ILE A 57 -25.308 -12.859 4.493 1.00 10.00 H new ATOM 0 HG12 ILE A 57 -24.490 -12.842 1.545 1.00 10.00 H new ATOM 0 HG13 ILE A 57 -23.631 -11.908 2.754 1.00 10.00 H new ATOM 0 HG21 ILE A 57 -26.075 -14.770 3.154 1.00 10.00 H new ATOM 0 HG22 ILE A 57 -27.421 -13.721 3.658 1.00 10.00 H new ATOM 0 HG23 ILE A 57 -26.818 -13.651 1.986 1.00 10.00 H new ATOM 0 HD11 ILE A 57 -22.489 -14.049 2.327 1.00 10.00 H new ATOM 0 HD12 ILE A 57 -23.092 -13.991 4.001 1.00 10.00 H new ATOM 0 HD13 ILE A 57 -23.964 -14.940 2.773 1.00 10.00 H new