USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 Single : A 17 LYS NZ :NH3+ -155:sc= 2.17 (180deg=0.917) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot -160:sc= -0.143 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 174:sc= 0 (180deg=-0.047) USER MOD Single : A 32 ASN : amide:sc= 1.05 K(o=1.1,f=0) USER MOD Single : A 33 SER OG : rot 166:sc= 1.27 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= 0.587 K(o=0.59,f=-2.5!) USER MOD Single : A 53 ASN : amide:sc= 0.954 K(o=0.95,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.240 10.693 2.313 1.00 0.00 N ATOM 162 CA ASP A 12 -11.376 10.641 1.377 1.00 0.00 C ATOM 163 C ASP A 12 -12.195 11.937 1.471 1.00 0.00 C ATOM 164 O ASP A 12 -12.682 12.306 2.544 1.00 0.00 O ATOM 165 CB ASP A 12 -12.266 9.420 1.680 1.00 0.00 C ATOM 166 CG ASP A 12 -13.187 9.036 0.512 1.00 0.00 C ATOM 167 OD1 ASP A 12 -13.886 9.924 -0.028 1.00 0.00 O ATOM 168 OD2 ASP A 12 -13.265 7.828 0.185 1.00 0.00 O ATOM 0 HA ASP A 12 -10.990 10.542 0.362 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -11.632 8.569 1.929 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.874 9.632 2.559 1.00 0.00 H new ATOM 173 N ASP A 13 -12.386 12.612 0.334 1.00 0.00 N ATOM 174 CA ASP A 13 -13.180 13.840 0.228 1.00 0.00 C ATOM 175 C ASP A 13 -14.628 13.661 0.719 1.00 0.00 C ATOM 176 O ASP A 13 -15.185 14.597 1.289 1.00 0.00 O ATOM 177 CB ASP A 13 -13.157 14.318 -1.230 1.00 0.00 C ATOM 178 CG ASP A 13 -14.013 15.578 -1.437 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.630 16.659 -0.931 1.00 0.00 O ATOM 180 OD2 ASP A 13 -15.089 15.487 -2.073 1.00 0.00 O ATOM 0 H ASP A 13 -11.986 12.315 -0.556 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.732 14.590 0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.129 14.525 -1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -13.522 13.521 -1.878 1.00 0.00 H new ATOM 185 N GLU A 14 -15.214 12.467 0.559 1.00 0.00 N ATOM 186 CA GLU A 14 -16.568 12.150 1.027 1.00 0.00 C ATOM 187 C GLU A 14 -16.619 11.992 2.551 1.00 0.00 C ATOM 188 O GLU A 14 -17.502 12.552 3.202 1.00 0.00 O ATOM 189 CB GLU A 14 -17.092 10.902 0.300 1.00 0.00 C ATOM 190 CG GLU A 14 -18.576 10.633 0.574 1.00 0.00 C ATOM 191 CD GLU A 14 -19.112 9.519 -0.337 1.00 0.00 C ATOM 192 OE1 GLU A 14 -18.795 8.332 -0.086 1.00 0.00 O ATOM 193 OE2 GLU A 14 -19.847 9.822 -1.307 1.00 0.00 O ATOM 0 H GLU A 14 -14.754 11.684 0.094 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.224 12.986 0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.942 11.022 -0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -16.507 10.035 0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.711 10.350 1.618 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.150 11.546 0.414 1.00 0.00 H new ATOM 200 N ALA A 15 -15.627 11.315 3.145 1.00 0.00 N ATOM 201 CA ALA A 15 -15.487 11.258 4.597 1.00 0.00 C ATOM 202 C ALA A 15 -15.298 12.668 5.173 1.00 0.00 C ATOM 203 O ALA A 15 -16.033 13.051 6.079 1.00 0.00 O ATOM 204 CB ALA A 15 -14.330 10.320 4.961 1.00 0.00 C ATOM 0 H ALA A 15 -14.910 10.799 2.636 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.397 10.855 5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.224 10.276 6.045 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.536 9.321 4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.406 10.695 4.521 1.00 0.00 H new ATOM 210 N VAL A 16 -14.402 13.477 4.601 1.00 0.00 N ATOM 211 CA VAL A 16 -14.197 14.874 5.040 1.00 0.00 C ATOM 212 C VAL A 16 -15.491 15.700 4.914 1.00 0.00 C ATOM 213 O VAL A 16 -15.803 16.470 5.822 1.00 0.00 O ATOM 214 CB VAL A 16 -13.046 15.547 4.259 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.874 17.032 4.603 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.710 14.867 4.574 1.00 0.00 C ATOM 0 H VAL A 16 -13.800 13.193 3.828 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.918 14.842 6.093 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.315 15.447 3.207 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.050 17.447 4.022 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.792 17.569 4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.657 17.136 5.666 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.912 15.355 4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.505 14.945 5.642 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.761 13.816 4.290 1.00 0.00 H new ATOM 226 N LYS A 17 -16.287 15.491 3.853 1.00 0.00 N ATOM 227 CA LYS A 17 -17.598 16.140 3.684 1.00 0.00 C ATOM 228 C LYS A 17 -18.557 15.795 4.840 1.00 0.00 C ATOM 229 O LYS A 17 -19.150 16.692 5.443 1.00 0.00 O ATOM 230 CB LYS A 17 -18.208 15.732 2.321 1.00 0.00 C ATOM 231 CG LYS A 17 -19.040 16.836 1.650 1.00 0.00 C ATOM 232 CD LYS A 17 -18.252 18.057 1.134 1.00 0.00 C ATOM 233 CE LYS A 17 -17.203 17.743 0.049 1.00 0.00 C ATOM 234 NZ LYS A 17 -15.885 17.357 0.613 1.00 0.00 N ATOM 0 H LYS A 17 -16.039 14.866 3.086 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.451 17.220 3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.402 15.439 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -18.838 14.854 2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.581 16.397 0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -19.786 17.185 2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -18.959 18.785 0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -17.750 18.530 1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -17.572 16.936 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -17.077 18.616 -0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.137 17.565 -0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.710 17.895 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -15.884 16.339 0.828 1.00 0.00 H new ATOM 248 N GLU A 18 -18.634 14.509 5.203 1.00 0.00 N ATOM 249 CA GLU A 18 -19.429 14.034 6.341 1.00 0.00 C ATOM 250 C GLU A 18 -18.872 14.548 7.680 1.00 0.00 C ATOM 251 O GLU A 18 -19.636 15.089 8.471 1.00 0.00 O ATOM 252 CB GLU A 18 -19.517 12.498 6.329 1.00 0.00 C ATOM 253 CG GLU A 18 -20.336 11.928 5.163 1.00 0.00 C ATOM 254 CD GLU A 18 -21.820 12.319 5.250 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.570 11.696 6.037 1.00 0.00 O ATOM 256 OE2 GLU A 18 -22.250 13.245 4.521 1.00 0.00 O ATOM 0 H GLU A 18 -18.142 13.763 4.711 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.436 14.439 6.238 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -18.508 12.087 6.286 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -19.958 12.162 7.268 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -19.922 12.287 4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -20.248 10.842 5.156 1.00 0.00 H new ATOM 263 N VAL A 19 -17.555 14.457 7.926 1.00 0.00 N ATOM 264 CA VAL A 19 -16.918 14.910 9.184 1.00 0.00 C ATOM 265 C VAL A 19 -17.165 16.402 9.444 1.00 0.00 C ATOM 266 O VAL A 19 -17.494 16.773 10.569 1.00 0.00 O ATOM 267 CB VAL A 19 -15.393 14.629 9.214 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.752 15.086 10.536 1.00 0.00 C ATOM 269 CG2 VAL A 19 -15.046 13.139 9.058 1.00 0.00 C ATOM 0 H VAL A 19 -16.893 14.065 7.256 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.388 14.328 9.976 1.00 0.00 H new ATOM 0 HB VAL A 19 -15.002 15.192 8.367 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.684 14.871 10.516 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.904 16.158 10.663 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.214 14.553 11.367 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.964 13.012 9.088 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.500 12.573 9.871 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.428 12.774 8.104 1.00 0.00 H new ATOM 279 N CYS A 20 -17.057 17.247 8.408 1.00 0.00 N ATOM 280 CA CYS A 20 -17.329 18.686 8.495 1.00 0.00 C ATOM 281 C CYS A 20 -18.734 18.977 9.071 1.00 0.00 C ATOM 282 O CYS A 20 -18.878 19.811 9.970 1.00 0.00 O ATOM 283 CB CYS A 20 -17.135 19.271 7.085 1.00 0.00 C ATOM 284 SG CYS A 20 -17.236 21.083 7.154 1.00 0.00 S ATOM 0 H CYS A 20 -16.775 16.945 7.476 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.639 19.162 9.192 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -16.168 18.966 6.684 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.897 18.880 6.411 1.00 0.00 H new ATOM 0 HG CYS A 20 -17.070 21.573 5.961 1.00 0.00 H new ATOM 290 N GLU A 21 -19.752 18.251 8.597 1.00 0.00 N ATOM 291 CA GLU A 21 -21.146 18.401 9.031 1.00 0.00 C ATOM 292 C GLU A 21 -21.409 17.731 10.394 1.00 0.00 C ATOM 293 O GLU A 21 -21.904 18.376 11.318 1.00 0.00 O ATOM 294 CB GLU A 21 -22.079 17.846 7.937 1.00 0.00 C ATOM 295 CG GLU A 21 -23.556 18.118 8.250 1.00 0.00 C ATOM 296 CD GLU A 21 -24.464 17.698 7.085 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.617 18.478 6.115 1.00 0.00 O ATOM 298 OE2 GLU A 21 -25.052 16.591 7.142 1.00 0.00 O ATOM 0 H GLU A 21 -19.628 17.529 7.887 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.352 19.462 9.174 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.822 18.297 6.978 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.921 16.772 7.836 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -23.844 17.576 9.151 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.696 19.179 8.458 1.00 0.00 H new ATOM 305 N LYS A 22 -21.060 16.448 10.543 1.00 0.00 N ATOM 306 CA LYS A 22 -21.300 15.652 11.758 1.00 0.00 C ATOM 307 C LYS A 22 -20.635 16.256 13.006 1.00 0.00 C ATOM 308 O LYS A 22 -21.261 16.345 14.067 1.00 0.00 O ATOM 309 CB LYS A 22 -20.748 14.228 11.532 1.00 0.00 C ATOM 310 CG LYS A 22 -21.583 13.324 10.606 1.00 0.00 C ATOM 311 CD LYS A 22 -22.597 12.445 11.356 1.00 0.00 C ATOM 312 CE LYS A 22 -23.730 13.245 12.016 1.00 0.00 C ATOM 313 NZ LYS A 22 -24.758 12.348 12.614 1.00 0.00 N ATOM 0 H LYS A 22 -20.592 15.920 9.807 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.375 15.639 11.939 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -19.743 14.310 11.118 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -20.655 13.737 12.501 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -22.116 13.947 9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.911 12.683 10.035 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -23.028 11.726 10.659 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -22.073 11.872 12.121 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.317 13.892 12.790 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -24.198 13.893 11.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -25.508 12.922 13.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -25.170 11.748 11.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -24.315 11.747 13.338 1.00 0.00 H new ATOM 327 N PHE A 23 -19.361 16.641 12.881 1.00 0.00 N ATOM 328 CA PHE A 23 -18.510 17.076 13.990 1.00 0.00 C ATOM 329 C PHE A 23 -18.479 18.607 14.194 1.00 0.00 C ATOM 330 O PHE A 23 -17.876 19.080 15.159 1.00 0.00 O ATOM 331 CB PHE A 23 -17.108 16.487 13.759 1.00 0.00 C ATOM 332 CG PHE A 23 -16.468 15.944 15.015 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.938 14.738 15.571 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.390 16.618 15.614 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.328 14.206 16.719 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.771 16.080 16.755 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.240 14.873 17.310 1.00 0.00 C ATOM 0 H PHE A 23 -18.882 16.659 11.981 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.931 16.702 14.923 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.175 15.688 13.021 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.464 17.258 13.337 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.769 14.221 15.114 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -15.037 17.550 15.197 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.694 13.285 17.148 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.935 16.592 17.207 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.765 14.461 18.188 1.00 0.00 H new ATOM 347 N GLU A 24 -19.115 19.380 13.298 1.00 0.00 N ATOM 348 CA GLU A 24 -19.289 20.845 13.377 1.00 0.00 C ATOM 349 C GLU A 24 -17.952 21.624 13.292 1.00 0.00 C ATOM 350 O GLU A 24 -17.799 22.713 13.855 1.00 0.00 O ATOM 351 CB GLU A 24 -20.141 21.255 14.600 1.00 0.00 C ATOM 352 CG GLU A 24 -21.520 20.578 14.621 1.00 0.00 C ATOM 353 CD GLU A 24 -22.366 21.102 15.790 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.297 20.522 16.901 1.00 0.00 O ATOM 355 OE2 GLU A 24 -23.113 22.095 15.608 1.00 0.00 O ATOM 0 H GLU A 24 -19.542 18.985 12.460 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.848 21.136 12.488 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.603 21.001 15.513 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.273 22.337 14.599 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -22.037 20.765 13.680 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.399 19.498 14.709 1.00 0.00 H new ATOM 362 N CYS A 25 -16.975 21.049 12.589 1.00 0.00 N ATOM 363 CA CYS A 25 -15.618 21.565 12.373 1.00 0.00 C ATOM 364 C CYS A 25 -15.468 22.179 10.954 1.00 0.00 C ATOM 365 O CYS A 25 -16.451 22.667 10.383 1.00 0.00 O ATOM 366 CB CYS A 25 -14.659 20.394 12.673 1.00 0.00 C ATOM 367 SG CYS A 25 -14.978 19.034 11.507 1.00 0.00 S ATOM 0 H CYS A 25 -17.118 20.152 12.124 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.378 22.395 13.037 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.624 20.726 12.587 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.799 20.049 13.698 1.00 0.00 H new ATOM 0 HG CYS A 25 -14.502 17.926 11.992 1.00 0.00 H new ATOM 373 N THR A 26 -14.253 22.162 10.383 1.00 0.00 N ATOM 374 CA THR A 26 -13.946 22.591 9.003 1.00 0.00 C ATOM 375 C THR A 26 -13.070 21.567 8.291 1.00 0.00 C ATOM 376 O THR A 26 -12.231 20.903 8.909 1.00 0.00 O ATOM 377 CB THR A 26 -13.286 23.978 8.963 1.00 0.00 C ATOM 378 OG1 THR A 26 -12.110 23.962 9.740 1.00 0.00 O ATOM 379 CG2 THR A 26 -14.203 25.073 9.503 1.00 0.00 C ATOM 0 H THR A 26 -13.426 21.838 10.885 1.00 0.00 H new ATOM 0 HA THR A 26 -14.898 22.662 8.476 1.00 0.00 H new ATOM 0 HB THR A 26 -13.066 24.199 7.918 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.688 24.846 9.713 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.691 26.034 9.453 1.00 0.00 H new ATOM 0 HG22 THR A 26 -15.112 25.115 8.903 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.462 24.853 10.539 1.00 0.00 H new ATOM 387 N GLU A 27 -13.249 21.462 6.973 1.00 0.00 N ATOM 388 CA GLU A 27 -12.567 20.469 6.131 1.00 0.00 C ATOM 389 C GLU A 27 -11.044 20.576 6.272 1.00 0.00 C ATOM 390 O GLU A 27 -10.365 19.579 6.510 1.00 0.00 O ATOM 391 CB GLU A 27 -12.977 20.643 4.658 1.00 0.00 C ATOM 392 CG GLU A 27 -14.482 20.448 4.429 1.00 0.00 C ATOM 393 CD GLU A 27 -14.806 20.388 2.931 1.00 0.00 C ATOM 394 OE1 GLU A 27 -14.862 21.457 2.274 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.022 19.272 2.407 1.00 0.00 O ATOM 0 H GLU A 27 -13.879 22.071 6.451 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.870 19.478 6.468 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.690 21.639 4.322 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.426 19.929 4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.811 19.529 4.913 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.033 21.267 4.892 1.00 0.00 H new ATOM 402 N SER A 28 -10.505 21.796 6.218 1.00 0.00 N ATOM 403 CA SER A 28 -9.064 22.050 6.331 1.00 0.00 C ATOM 404 C SER A 28 -8.491 21.610 7.686 1.00 0.00 C ATOM 405 O SER A 28 -7.360 21.124 7.739 1.00 0.00 O ATOM 406 CB SER A 28 -8.781 23.544 6.115 1.00 0.00 C ATOM 407 OG SER A 28 -9.317 24.000 4.879 1.00 0.00 O ATOM 0 H SER A 28 -11.059 22.643 6.094 1.00 0.00 H new ATOM 0 HA SER A 28 -8.572 21.456 5.561 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.211 24.120 6.934 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.705 23.719 6.133 1.00 0.00 H new ATOM 0 HG SER A 28 -9.123 24.954 4.770 1.00 0.00 H new ATOM 413 N GLU A 29 -9.258 21.725 8.780 1.00 0.00 N ATOM 414 CA GLU A 29 -8.813 21.272 10.103 1.00 0.00 C ATOM 415 C GLU A 29 -8.869 19.741 10.217 1.00 0.00 C ATOM 416 O GLU A 29 -7.955 19.147 10.792 1.00 0.00 O ATOM 417 CB GLU A 29 -9.637 21.935 11.219 1.00 0.00 C ATOM 418 CG GLU A 29 -9.343 23.434 11.372 1.00 0.00 C ATOM 419 CD GLU A 29 -7.928 23.698 11.909 1.00 0.00 C ATOM 420 OE1 GLU A 29 -7.698 23.520 13.131 1.00 0.00 O ATOM 421 OE2 GLU A 29 -7.042 24.104 11.121 1.00 0.00 O ATOM 0 H GLU A 29 -10.194 22.130 8.772 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.773 21.577 10.223 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.698 21.798 11.010 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.431 21.432 12.163 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.460 23.926 10.406 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.074 23.879 12.047 1.00 0.00 H new ATOM 428 N VAL A 30 -9.879 19.091 9.619 1.00 0.00 N ATOM 429 CA VAL A 30 -9.943 17.617 9.525 1.00 0.00 C ATOM 430 C VAL A 30 -8.750 17.077 8.725 1.00 0.00 C ATOM 431 O VAL A 30 -8.115 16.108 9.145 1.00 0.00 O ATOM 432 CB VAL A 30 -11.274 17.131 8.904 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.335 15.601 8.738 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.468 17.555 9.771 1.00 0.00 C ATOM 0 H VAL A 30 -10.672 19.565 9.188 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.896 17.226 10.541 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.323 17.594 7.918 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.292 15.321 8.298 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.526 15.273 8.086 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.231 15.125 9.713 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.393 17.202 9.314 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.367 17.122 10.766 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.493 18.642 9.849 1.00 0.00 H new ATOM 444 N MET A 31 -8.407 17.728 7.604 1.00 0.00 N ATOM 445 CA MET A 31 -7.234 17.378 6.797 1.00 0.00 C ATOM 446 C MET A 31 -5.910 17.603 7.540 1.00 0.00 C ATOM 447 O MET A 31 -5.030 16.760 7.427 1.00 0.00 O ATOM 448 CB MET A 31 -7.246 18.169 5.476 1.00 0.00 C ATOM 449 CG MET A 31 -8.382 17.722 4.548 1.00 0.00 C ATOM 450 SD MET A 31 -8.560 18.691 3.027 1.00 0.00 S ATOM 451 CE MET A 31 -7.071 18.160 2.142 1.00 0.00 C ATOM 0 H MET A 31 -8.939 18.515 7.232 1.00 0.00 H new ATOM 0 HA MET A 31 -7.299 16.310 6.587 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.351 19.232 5.691 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.291 18.040 4.968 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.220 16.678 4.278 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.320 17.767 5.101 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.076 18.580 1.136 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.187 18.508 2.676 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.053 17.072 2.081 1.00 0.00 H new ATOM 461 N ASN A 32 -5.754 18.676 8.324 1.00 0.00 N ATOM 462 CA ASN A 32 -4.482 19.009 8.989 1.00 0.00 C ATOM 463 C ASN A 32 -3.925 17.865 9.862 1.00 0.00 C ATOM 464 O ASN A 32 -2.782 17.454 9.670 1.00 0.00 O ATOM 465 CB ASN A 32 -4.626 20.310 9.804 1.00 0.00 C ATOM 466 CG ASN A 32 -4.005 21.495 9.073 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.874 21.886 9.341 1.00 0.00 O ATOM 468 ND2 ASN A 32 -4.701 22.076 8.112 1.00 0.00 N ATOM 0 H ASN A 32 -6.504 19.340 8.517 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.748 19.161 8.197 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.681 20.509 9.992 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.147 20.188 10.775 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.298 22.854 7.589 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.641 21.747 7.893 1.00 0.00 H new ATOM 475 N SER A 33 -4.722 17.293 10.771 1.00 0.00 N ATOM 476 CA SER A 33 -4.263 16.196 11.654 1.00 0.00 C ATOM 477 C SER A 33 -3.878 14.919 10.886 1.00 0.00 C ATOM 478 O SER A 33 -3.089 14.107 11.368 1.00 0.00 O ATOM 479 CB SER A 33 -5.349 15.825 12.672 1.00 0.00 C ATOM 480 OG SER A 33 -5.818 16.970 13.366 1.00 0.00 O ATOM 0 H SER A 33 -5.693 17.567 10.921 1.00 0.00 H new ATOM 0 HA SER A 33 -3.374 16.579 12.154 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.181 15.342 12.160 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.951 15.103 13.385 1.00 0.00 H new ATOM 0 HG SER A 33 -6.650 16.751 13.834 1.00 0.00 H new ATOM 486 N LEU A 34 -4.426 14.743 9.680 1.00 0.00 N ATOM 487 CA LEU A 34 -4.189 13.606 8.791 1.00 0.00 C ATOM 488 C LEU A 34 -3.065 13.899 7.774 1.00 0.00 C ATOM 489 O LEU A 34 -2.472 12.972 7.223 1.00 0.00 O ATOM 490 CB LEU A 34 -5.555 13.241 8.169 1.00 0.00 C ATOM 491 CG LEU A 34 -6.561 12.723 9.228 1.00 0.00 C ATOM 492 CD1 LEU A 34 -7.961 12.594 8.632 1.00 0.00 C ATOM 493 CD2 LEU A 34 -6.152 11.366 9.822 1.00 0.00 C ATOM 0 H LEU A 34 -5.076 15.420 9.281 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.811 12.737 9.330 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.972 14.117 7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.412 12.479 7.403 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.559 13.462 10.029 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.649 12.229 9.395 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.297 13.568 8.277 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.938 11.892 7.798 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.893 11.053 10.557 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.094 10.623 9.026 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.179 11.458 10.304 1.00 0.00 H new ATOM 505 N TYR A 35 -2.709 15.176 7.593 1.00 0.00 N ATOM 506 CA TYR A 35 -1.533 15.635 6.852 1.00 0.00 C ATOM 507 C TYR A 35 -0.269 15.503 7.717 1.00 0.00 C ATOM 508 O TYR A 35 0.769 15.064 7.223 1.00 0.00 O ATOM 509 CB TYR A 35 -1.767 17.079 6.385 1.00 0.00 C ATOM 510 CG TYR A 35 -0.656 17.628 5.511 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.691 17.421 4.118 1.00 0.00 C ATOM 512 CD2 TYR A 35 0.420 18.327 6.089 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.348 17.907 3.300 1.00 0.00 C ATOM 514 CE2 TYR A 35 1.464 18.814 5.279 1.00 0.00 C ATOM 515 CZ TYR A 35 1.432 18.603 3.882 1.00 0.00 C ATOM 516 OH TYR A 35 2.441 19.078 3.103 1.00 0.00 O ATOM 0 H TYR A 35 -3.256 15.948 7.975 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.379 15.012 5.971 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.706 17.125 5.834 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.879 17.720 7.259 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.519 16.887 3.675 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.445 18.490 7.156 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.316 17.748 2.232 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.289 19.349 5.725 1.00 0.00 H new ATOM 0 HH TYR A 35 3.103 19.532 3.666 1.00 0.00 H new ATOM 570 N GLN A 40 -4.689 10.149 16.875 1.00 0.00 N ATOM 571 CA GLN A 40 -5.190 10.324 18.248 1.00 0.00 C ATOM 572 C GLN A 40 -6.021 11.611 18.417 1.00 0.00 C ATOM 573 O GLN A 40 -6.738 11.759 19.410 1.00 0.00 O ATOM 574 CB GLN A 40 -3.995 10.353 19.216 1.00 0.00 C ATOM 575 CG GLN A 40 -3.124 9.083 19.179 1.00 0.00 C ATOM 576 CD GLN A 40 -1.752 9.310 19.814 1.00 0.00 C ATOM 577 OE1 GLN A 40 -1.432 8.807 20.887 1.00 0.00 O ATOM 578 NE2 GLN A 40 -0.891 10.076 19.173 1.00 0.00 N ATOM 0 HA GLN A 40 -5.850 9.485 18.469 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.371 11.215 18.980 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.367 10.496 20.231 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.637 8.276 19.703 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.996 8.761 18.145 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.149 10.498 18.281 1.00 0.00 H new ATOM 0 HE22 GLN A 40 0.033 10.247 19.569 1.00 0.00 H new ATOM 587 N ASP A 41 -5.926 12.541 17.461 1.00 0.00 N ATOM 588 CA ASP A 41 -6.658 13.807 17.444 1.00 0.00 C ATOM 589 C ASP A 41 -8.169 13.605 17.223 1.00 0.00 C ATOM 590 O ASP A 41 -8.589 12.736 16.457 1.00 0.00 O ATOM 591 CB ASP A 41 -6.057 14.707 16.356 1.00 0.00 C ATOM 592 CG ASP A 41 -6.848 16.010 16.211 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.791 16.858 17.132 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.541 16.149 15.178 1.00 0.00 O ATOM 0 H ASP A 41 -5.316 12.427 16.651 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.555 14.283 18.419 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.020 14.934 16.601 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.050 14.176 15.404 1.00 0.00 H new ATOM 599 N GLN A 42 -8.998 14.448 17.848 1.00 0.00 N ATOM 600 CA GLN A 42 -10.461 14.342 17.792 1.00 0.00 C ATOM 601 C GLN A 42 -11.011 14.379 16.356 1.00 0.00 C ATOM 602 O GLN A 42 -11.957 13.650 16.069 1.00 0.00 O ATOM 603 CB GLN A 42 -11.102 15.458 18.637 1.00 0.00 C ATOM 604 CG GLN A 42 -10.820 15.317 20.145 1.00 0.00 C ATOM 605 CD GLN A 42 -11.505 16.416 20.962 1.00 0.00 C ATOM 606 OE1 GLN A 42 -10.899 17.407 21.355 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.789 16.298 21.239 1.00 0.00 N ATOM 0 H GLN A 42 -8.669 15.231 18.413 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.725 13.368 18.203 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.731 16.423 18.293 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.180 15.455 18.474 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.165 14.342 20.489 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -9.744 15.354 20.318 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.307 15.479 20.919 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.264 17.025 21.773 1.00 0.00 H new ATOM 616 N LEU A 43 -10.409 15.146 15.436 1.00 0.00 N ATOM 617 CA LEU A 43 -10.858 15.200 14.037 1.00 0.00 C ATOM 618 C LEU A 43 -10.396 13.982 13.223 1.00 0.00 C ATOM 619 O LEU A 43 -11.126 13.525 12.346 1.00 0.00 O ATOM 620 CB LEU A 43 -10.405 16.519 13.385 1.00 0.00 C ATOM 621 CG LEU A 43 -10.815 17.806 14.134 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.380 19.041 13.336 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.331 17.873 14.374 1.00 0.00 C ATOM 0 H LEU A 43 -9.605 15.741 15.637 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.948 15.167 14.039 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.319 16.504 13.292 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.811 16.563 12.374 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.316 17.788 15.103 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.674 19.943 13.873 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.297 19.030 13.210 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.859 19.029 12.357 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.575 18.794 14.903 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.852 17.856 13.417 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.643 17.017 14.972 1.00 0.00 H new ATOM 635 N ALA A 44 -9.235 13.401 13.548 1.00 0.00 N ATOM 636 CA ALA A 44 -8.789 12.117 12.997 1.00 0.00 C ATOM 637 C ALA A 44 -9.645 10.945 13.528 1.00 0.00 C ATOM 638 O ALA A 44 -10.034 10.060 12.766 1.00 0.00 O ATOM 639 CB ALA A 44 -7.304 11.939 13.331 1.00 0.00 C ATOM 0 H ALA A 44 -8.574 13.813 14.206 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.917 12.116 11.915 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.952 10.989 12.930 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.731 12.754 12.889 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.171 11.947 14.413 1.00 0.00 H new ATOM 645 N VAL A 45 -9.996 10.977 14.815 1.00 0.00 N ATOM 646 CA VAL A 45 -10.945 10.050 15.447 1.00 0.00 C ATOM 647 C VAL A 45 -12.339 10.173 14.808 1.00 0.00 C ATOM 648 O VAL A 45 -12.910 9.152 14.437 1.00 0.00 O ATOM 649 CB VAL A 45 -10.986 10.257 16.982 1.00 0.00 C ATOM 650 CG1 VAL A 45 -12.166 9.545 17.663 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.683 9.757 17.630 1.00 0.00 C ATOM 0 H VAL A 45 -9.620 11.666 15.466 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.599 9.031 15.272 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.109 11.330 17.129 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -12.133 9.732 18.736 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -13.104 9.925 17.257 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -12.099 8.473 17.479 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.730 9.911 18.708 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.557 8.695 17.420 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.838 10.311 17.221 1.00 0.00 H new ATOM 661 N ALA A 46 -12.855 11.392 14.597 1.00 0.00 N ATOM 662 CA ALA A 46 -14.102 11.639 13.862 1.00 0.00 C ATOM 663 C ALA A 46 -14.060 11.032 12.451 1.00 0.00 C ATOM 664 O ALA A 46 -14.937 10.248 12.097 1.00 0.00 O ATOM 665 CB ALA A 46 -14.359 13.150 13.816 1.00 0.00 C ATOM 0 H ALA A 46 -12.411 12.245 14.937 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.925 11.149 14.382 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.283 13.345 13.272 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.447 13.535 14.832 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.529 13.645 13.311 1.00 0.00 H new ATOM 671 N TYR A 47 -13.008 11.318 11.680 1.00 0.00 N ATOM 672 CA TYR A 47 -12.745 10.715 10.367 1.00 0.00 C ATOM 673 C TYR A 47 -12.760 9.174 10.401 1.00 0.00 C ATOM 674 O TYR A 47 -13.447 8.559 9.587 1.00 0.00 O ATOM 675 CB TYR A 47 -11.426 11.292 9.833 1.00 0.00 C ATOM 676 CG TYR A 47 -10.795 10.527 8.687 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.247 10.722 7.370 1.00 0.00 C ATOM 678 CD2 TYR A 47 -9.747 9.620 8.946 1.00 0.00 C ATOM 679 CE1 TYR A 47 -10.660 10.005 6.312 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.147 8.910 7.890 1.00 0.00 C ATOM 681 CZ TYR A 47 -9.609 9.095 6.571 1.00 0.00 C ATOM 682 OH TYR A 47 -9.052 8.372 5.559 1.00 0.00 O ATOM 0 H TYR A 47 -12.295 11.993 11.957 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.553 10.972 9.682 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.603 12.317 9.508 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.711 11.337 10.654 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.045 11.422 7.171 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.404 9.470 9.959 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.012 10.149 5.301 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.335 8.226 8.089 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.343 7.798 5.918 1.00 0.00 H new ATOM 692 N HIS A 48 -12.079 8.541 11.363 1.00 0.00 N ATOM 693 CA HIS A 48 -12.091 7.080 11.502 1.00 0.00 C ATOM 694 C HIS A 48 -13.510 6.537 11.785 1.00 0.00 C ATOM 695 O HIS A 48 -13.992 5.674 11.051 1.00 0.00 O ATOM 696 CB HIS A 48 -11.093 6.665 12.599 1.00 0.00 C ATOM 697 CG HIS A 48 -10.738 5.196 12.586 1.00 0.00 C ATOM 698 ND1 HIS A 48 -11.601 4.115 12.573 1.00 0.00 N ATOM 699 CD2 HIS A 48 -9.466 4.685 12.591 1.00 0.00 C ATOM 700 CE1 HIS A 48 -10.863 2.993 12.562 1.00 0.00 C ATOM 701 NE2 HIS A 48 -9.549 3.285 12.577 1.00 0.00 N ATOM 0 H HIS A 48 -11.510 9.021 12.060 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.781 6.637 10.555 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.180 7.249 12.485 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.514 6.918 13.572 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.620 4.162 12.572 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.554 5.263 12.604 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.269 1.992 12.544 1.00 0.00 H new ATOM 709 N LEU A 49 -14.199 7.078 12.800 1.00 0.00 N ATOM 710 CA LEU A 49 -15.553 6.674 13.209 1.00 0.00 C ATOM 711 C LEU A 49 -16.590 6.891 12.098 1.00 0.00 C ATOM 712 O LEU A 49 -17.499 6.083 11.925 1.00 0.00 O ATOM 713 CB LEU A 49 -15.951 7.475 14.469 1.00 0.00 C ATOM 714 CG LEU A 49 -15.151 7.130 15.745 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.427 8.194 16.821 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.511 5.738 16.283 1.00 0.00 C ATOM 0 H LEU A 49 -13.820 7.830 13.376 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.539 5.605 13.422 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.829 8.538 14.259 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.010 7.309 14.667 1.00 0.00 H new ATOM 0 HG LEU A 49 -14.091 7.121 15.490 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.864 7.954 17.723 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -15.121 9.173 16.452 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.492 8.210 17.052 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -14.927 5.533 17.180 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.573 5.705 16.525 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.288 4.986 15.526 1.00 0.00 H new ATOM 728 N ILE A 50 -16.463 7.973 11.329 1.00 0.00 N ATOM 729 CA ILE A 50 -17.363 8.289 10.208 1.00 0.00 C ATOM 730 C ILE A 50 -17.083 7.386 8.999 1.00 0.00 C ATOM 731 O ILE A 50 -18.031 7.005 8.319 1.00 0.00 O ATOM 732 CB ILE A 50 -17.330 9.812 9.938 1.00 0.00 C ATOM 733 CG1 ILE A 50 -18.076 10.497 11.114 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.965 10.193 8.589 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.953 12.017 11.166 1.00 0.00 C ATOM 0 H ILE A 50 -15.726 8.665 11.465 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.398 8.059 10.463 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.295 10.147 9.875 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.133 10.236 11.054 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.699 10.086 12.051 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.913 11.273 8.455 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.425 9.700 7.781 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -19.008 9.875 8.575 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.509 12.398 12.023 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.903 12.294 11.262 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.359 12.446 10.250 1.00 0.00 H new ATOM 747 N ILE A 51 -15.836 6.960 8.763 1.00 0.00 N ATOM 748 CA ILE A 51 -15.536 5.913 7.766 1.00 0.00 C ATOM 749 C ILE A 51 -16.085 4.551 8.222 1.00 0.00 C ATOM 750 O ILE A 51 -16.661 3.842 7.397 1.00 0.00 O ATOM 751 CB ILE A 51 -14.029 5.890 7.401 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.769 7.086 6.453 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.607 4.562 6.735 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.348 7.192 5.891 1.00 0.00 C ATOM 0 H ILE A 51 -15.014 7.322 9.247 1.00 0.00 H new ATOM 0 HA ILE A 51 -16.055 6.154 6.838 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.432 5.972 8.310 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.466 7.022 5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -13.997 8.007 6.989 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.543 4.595 6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.801 3.735 7.418 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -14.178 4.417 5.818 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.278 8.064 5.241 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.639 7.294 6.712 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -12.115 6.294 5.320 1.00 0.00 H new ATOM 766 N ASP A 52 -15.998 4.203 9.511 1.00 0.00 N ATOM 767 CA ASP A 52 -16.622 2.989 10.051 1.00 0.00 C ATOM 768 C ASP A 52 -18.147 2.999 9.837 1.00 0.00 C ATOM 769 O ASP A 52 -18.706 2.012 9.361 1.00 0.00 O ATOM 770 CB ASP A 52 -16.290 2.809 11.542 1.00 0.00 C ATOM 771 CG ASP A 52 -14.797 2.570 11.833 1.00 0.00 C ATOM 772 OD1 ASP A 52 -14.156 1.751 11.130 1.00 0.00 O ATOM 773 OD2 ASP A 52 -14.283 3.155 12.819 1.00 0.00 O ATOM 0 H ASP A 52 -15.495 4.753 10.207 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.209 2.142 9.504 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -16.617 3.696 12.085 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.863 1.968 11.931 1.00 0.00 H new ATOM 778 N ASN A 53 -18.822 4.127 10.093 1.00 0.00 N ATOM 779 CA ASN A 53 -20.244 4.304 9.769 1.00 0.00 C ATOM 780 C ASN A 53 -20.512 4.170 8.258 1.00 0.00 C ATOM 781 O ASN A 53 -21.368 3.381 7.855 1.00 0.00 O ATOM 782 CB ASN A 53 -20.749 5.656 10.306 1.00 0.00 C ATOM 783 CG ASN A 53 -21.159 5.581 11.774 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.339 5.519 12.099 1.00 0.00 O ATOM 785 ND2 ASN A 53 -20.217 5.586 12.699 1.00 0.00 N ATOM 0 H ASN A 53 -18.397 4.944 10.531 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.799 3.505 10.260 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -19.967 6.406 10.188 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -21.600 5.986 9.710 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -20.471 5.538 13.686 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -19.235 5.638 12.427 1.00 0.00 H new ATOM 792 N ARG A 54 -19.751 4.879 7.416 1.00 0.00 N ATOM 793 CA ARG A 54 -19.870 4.878 5.949 1.00 0.00 C ATOM 794 C ARG A 54 -19.708 3.476 5.332 1.00 0.00 C ATOM 795 O ARG A 54 -20.449 3.125 4.413 1.00 0.00 O ATOM 796 CB ARG A 54 -18.830 5.882 5.416 1.00 0.00 C ATOM 797 CG ARG A 54 -18.747 6.060 3.895 1.00 0.00 C ATOM 798 CD ARG A 54 -17.699 7.139 3.579 1.00 0.00 C ATOM 799 NE ARG A 54 -17.400 7.212 2.141 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.223 7.129 1.537 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.097 6.828 2.147 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.164 7.387 0.257 1.00 0.00 N ATOM 0 H ARG A 54 -19.007 5.493 7.748 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.876 5.179 5.657 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.041 6.855 5.860 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.848 5.574 5.775 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.474 5.118 3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.719 6.349 3.495 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.061 8.108 3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.783 6.927 4.130 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.204 7.344 1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.094 6.641 3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.227 6.782 1.617 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.010 7.644 -0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.272 7.331 -0.234 1.00 0.00 H new ATOM 816 N ARG A 55 -18.779 2.670 5.858 1.00 0.00 N ATOM 817 CA ARG A 55 -18.485 1.306 5.383 1.00 0.00 C ATOM 818 C ARG A 55 -19.376 0.225 6.019 1.00 0.00 C ATOM 819 O ARG A 55 -19.996 -0.562 5.300 1.00 0.00 O ATOM 820 CB ARG A 55 -17.001 0.973 5.624 1.00 0.00 C ATOM 821 CG ARG A 55 -16.060 1.774 4.710 1.00 0.00 C ATOM 822 CD ARG A 55 -14.600 1.358 4.936 1.00 0.00 C ATOM 823 NE ARG A 55 -13.680 2.050 4.008 1.00 0.00 N ATOM 824 CZ ARG A 55 -13.422 1.733 2.743 1.00 0.00 C ATOM 825 NH1 ARG A 55 -14.015 0.727 2.136 1.00 0.00 N ATOM 826 NH2 ARG A 55 -12.548 2.438 2.057 1.00 0.00 N ATOM 0 H ARG A 55 -18.194 2.951 6.645 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.706 1.298 4.316 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.751 1.177 6.665 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.840 -0.093 5.461 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.332 1.611 3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.174 2.840 4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.314 1.580 5.964 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.505 0.280 4.805 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.188 2.862 4.380 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.699 0.160 2.638 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.791 0.514 1.164 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.071 3.225 2.496 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.348 2.197 1.086 1.00 0.00 H new