USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 389 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 27 HIS :FLIP no HD1:sc= -3.74! C(o=-13!,f=-11!) USER MOD Set 1.2: B 12 HIS :FLIP no HD1:sc= -3.91 F(o=-13!,f=-11) USER MOD Set 1.3: B 13 HIS : no HD1:sc= -3.76 K(o=-11,f=-13!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= 0 X(o=-3.9,f=-3.9) USER MOD Set 2.2: B 27 HIS :FLIP no HD1:sc= -3.85! C(o=-5.1!,f=-3.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.144 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= -0.603 (180deg=-0.603) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 SER OG : rot 180:sc= -0.17 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.718 -3.520 2.474 1.00 0.00 N ATOM 205 CA HIS A 13 -12.772 -3.015 1.488 1.00 0.00 C ATOM 206 C HIS A 13 -11.855 -1.980 2.122 1.00 0.00 C ATOM 207 O HIS A 13 -10.741 -1.763 1.658 1.00 0.00 O ATOM 208 CB HIS A 13 -13.490 -2.381 0.300 1.00 0.00 C ATOM 209 CG HIS A 13 -14.350 -3.318 -0.476 1.00 0.00 C ATOM 210 ND1 HIS A 13 -14.071 -4.658 -0.638 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.495 -3.086 -1.148 1.00 0.00 C ATOM 212 CE1 HIS A 13 -15.014 -5.212 -1.381 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.890 -4.278 -1.704 1.00 0.00 N ATOM 0 HA HIS A 13 -12.187 -3.863 1.131 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.106 -1.558 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.746 -1.951 -0.371 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.007 -2.139 -1.233 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.060 -6.251 -1.674 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.724 -4.419 -2.274 1.00 0.00 H new ATOM 222 N ALA A 14 -12.337 -1.335 3.182 1.00 0.00 N ATOM 223 CA ALA A 14 -11.557 -0.319 3.876 1.00 0.00 C ATOM 224 C ALA A 14 -10.405 -0.956 4.637 1.00 0.00 C ATOM 225 O ALA A 14 -9.274 -0.475 4.585 1.00 0.00 O ATOM 226 CB ALA A 14 -12.443 0.481 4.818 1.00 0.00 C ATOM 0 H ALA A 14 -13.263 -1.499 3.577 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.141 0.362 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.844 1.235 5.328 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.233 0.970 4.247 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.888 -0.188 5.555 1.00 0.00 H new ATOM 232 N LYS A 15 -10.693 -2.049 5.335 1.00 0.00 N ATOM 233 CA LYS A 15 -9.665 -2.754 6.088 1.00 0.00 C ATOM 234 C LYS A 15 -8.673 -3.403 5.131 1.00 0.00 C ATOM 235 O LYS A 15 -7.501 -3.589 5.460 1.00 0.00 O ATOM 236 CB LYS A 15 -10.296 -3.813 6.994 1.00 0.00 C ATOM 237 CG LYS A 15 -9.330 -4.393 8.013 1.00 0.00 C ATOM 238 CD LYS A 15 -10.059 -4.885 9.254 1.00 0.00 C ATOM 239 CE LYS A 15 -9.089 -5.201 10.382 1.00 0.00 C ATOM 240 NZ LYS A 15 -9.725 -6.026 11.445 1.00 0.00 N ATOM 0 H LYS A 15 -11.623 -2.463 5.395 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.136 -2.036 6.714 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.144 -3.372 7.519 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.688 -4.621 6.376 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.777 -5.218 7.563 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.599 -3.635 8.295 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.769 -4.127 9.585 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.636 -5.776 9.009 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.225 -5.730 9.980 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.721 -4.271 10.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.032 -6.220 12.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.535 -5.511 11.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.054 -6.924 11.037 1.00 0.00 H new ATOM 254 N GLU A 16 -9.156 -3.740 3.938 1.00 0.00 N ATOM 255 CA GLU A 16 -8.320 -4.363 2.921 1.00 0.00 C ATOM 256 C GLU A 16 -7.288 -3.377 2.384 1.00 0.00 C ATOM 257 O GLU A 16 -6.111 -3.713 2.248 1.00 0.00 O ATOM 258 CB GLU A 16 -9.184 -4.891 1.775 1.00 0.00 C ATOM 259 CG GLU A 16 -9.318 -6.405 1.761 1.00 0.00 C ATOM 260 CD GLU A 16 -9.652 -6.972 3.127 1.00 0.00 C ATOM 261 OE1 GLU A 16 -10.743 -6.663 3.649 1.00 0.00 O ATOM 262 OE2 GLU A 16 -8.820 -7.727 3.676 1.00 0.00 O ATOM 0 H GLU A 16 -10.124 -3.591 3.653 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.791 -5.197 3.382 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.177 -4.447 1.846 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.756 -4.564 0.828 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.096 -6.691 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.386 -6.846 1.406 1.00 0.00 H new ATOM 269 N ILE A 17 -7.730 -2.158 2.077 1.00 0.00 N ATOM 270 CA ILE A 17 -6.824 -1.144 1.556 1.00 0.00 C ATOM 271 C ILE A 17 -5.787 -0.760 2.613 1.00 0.00 C ATOM 272 O ILE A 17 -4.608 -0.589 2.310 1.00 0.00 O ATOM 273 CB ILE A 17 -7.593 0.110 1.043 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.867 1.123 2.165 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.904 -0.300 0.388 1.00 0.00 C ATOM 276 CD1 ILE A 17 -6.687 2.019 2.471 1.00 0.00 C ATOM 0 H ILE A 17 -8.698 -1.854 2.179 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.303 -1.572 0.700 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.953 0.596 0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.720 1.742 1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.148 0.584 3.070 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.428 0.588 0.036 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.699 -0.959 -0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.526 -0.824 1.114 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.952 2.709 3.273 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.839 1.410 2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.419 2.585 1.579 1.00 0.00 H new ATOM 288 N GLU A 18 -6.237 -0.640 3.858 1.00 0.00 N ATOM 289 CA GLU A 18 -5.347 -0.290 4.957 1.00 0.00 C ATOM 290 C GLU A 18 -4.335 -1.405 5.204 1.00 0.00 C ATOM 291 O GLU A 18 -3.243 -1.165 5.719 1.00 0.00 O ATOM 292 CB GLU A 18 -6.151 -0.024 6.229 1.00 0.00 C ATOM 293 CG GLU A 18 -5.496 0.979 7.165 1.00 0.00 C ATOM 294 CD GLU A 18 -6.210 1.085 8.499 1.00 0.00 C ATOM 295 OE1 GLU A 18 -5.953 0.235 9.378 1.00 0.00 O ATOM 296 OE2 GLU A 18 -7.025 2.016 8.664 1.00 0.00 O ATOM 0 H GLU A 18 -7.210 -0.780 4.130 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.808 0.617 4.684 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.140 0.341 5.954 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.295 -0.964 6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.459 0.689 7.334 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.479 1.959 6.687 1.00 0.00 H new ATOM 303 N ARG A 19 -4.709 -2.627 4.833 1.00 0.00 N ATOM 304 CA ARG A 19 -3.838 -3.782 5.015 1.00 0.00 C ATOM 305 C ARG A 19 -2.640 -3.722 4.070 1.00 0.00 C ATOM 306 O ARG A 19 -1.498 -3.906 4.491 1.00 0.00 O ATOM 307 CB ARG A 19 -4.619 -5.077 4.782 1.00 0.00 C ATOM 308 CG ARG A 19 -4.342 -6.149 5.822 1.00 0.00 C ATOM 309 CD ARG A 19 -5.612 -6.887 6.215 1.00 0.00 C ATOM 310 NE ARG A 19 -5.326 -8.132 6.922 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.999 -9.266 6.311 1.00 0.00 C ATOM 312 NH1 ARG A 19 -4.916 -9.310 4.988 1.00 0.00 N ATOM 313 NH2 ARG A 19 -4.753 -10.357 7.023 1.00 0.00 N ATOM 0 H ARG A 19 -5.610 -2.842 4.405 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.468 -3.765 6.040 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.686 -4.853 4.779 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.372 -5.468 3.795 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.614 -6.859 5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.897 -5.693 6.706 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.224 -6.244 6.847 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.196 -7.104 5.321 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.380 -8.131 7.941 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.103 -8.472 4.437 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.665 -10.182 4.521 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.815 -10.327 8.041 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.502 -11.227 6.553 1.00 0.00 H new ATOM 327 N LEU A 20 -2.904 -3.464 2.791 1.00 0.00 N ATOM 328 CA LEU A 20 -1.838 -3.385 1.801 1.00 0.00 C ATOM 329 C LEU A 20 -1.006 -2.123 2.003 1.00 0.00 C ATOM 330 O LEU A 20 0.167 -2.075 1.632 1.00 0.00 O ATOM 331 CB LEU A 20 -2.422 -3.413 0.388 1.00 0.00 C ATOM 332 CG LEU A 20 -2.694 -4.810 -0.173 1.00 0.00 C ATOM 333 CD1 LEU A 20 -1.396 -5.481 -0.589 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.430 -5.659 0.853 1.00 0.00 C ATOM 0 H LEU A 20 -3.841 -3.307 2.420 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.187 -4.250 1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.355 -2.849 0.386 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.736 -2.896 -0.283 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.325 -4.710 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.610 -6.474 -0.985 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.906 -4.882 -1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.739 -5.570 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.616 -6.650 0.439 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.822 -5.750 1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.380 -5.186 1.103 1.00 0.00 H new ATOM 346 N GLN A 21 -1.618 -1.106 2.602 1.00 0.00 N ATOM 347 CA GLN A 21 -0.928 0.152 2.862 1.00 0.00 C ATOM 348 C GLN A 21 -0.007 0.015 4.068 1.00 0.00 C ATOM 349 O GLN A 21 1.034 0.666 4.146 1.00 0.00 O ATOM 350 CB GLN A 21 -1.937 1.277 3.098 1.00 0.00 C ATOM 351 CG GLN A 21 -1.301 2.582 3.546 1.00 0.00 C ATOM 352 CD GLN A 21 -2.041 3.800 3.029 1.00 0.00 C ATOM 353 OE1 GLN A 21 -1.509 4.573 2.231 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.277 3.979 3.483 1.00 0.00 N ATOM 0 H GLN A 21 -2.588 -1.129 2.916 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.326 0.399 1.988 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.495 1.452 2.178 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.656 0.956 3.851 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.274 2.613 4.635 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.268 2.616 3.200 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.679 3.314 4.143 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.824 4.782 3.171 1.00 0.00 H new ATOM 363 N LYS A 22 -0.394 -0.846 5.003 1.00 0.00 N ATOM 364 CA LYS A 22 0.402 -1.078 6.200 1.00 0.00 C ATOM 365 C LYS A 22 1.678 -1.831 5.847 1.00 0.00 C ATOM 366 O LYS A 22 2.760 -1.513 6.343 1.00 0.00 O ATOM 367 CB LYS A 22 -0.403 -1.868 7.233 1.00 0.00 C ATOM 368 CG LYS A 22 -0.103 -1.475 8.670 1.00 0.00 C ATOM 369 CD LYS A 22 0.186 -2.693 9.532 1.00 0.00 C ATOM 370 CE LYS A 22 1.668 -3.035 9.534 1.00 0.00 C ATOM 371 NZ LYS A 22 2.216 -3.119 10.915 1.00 0.00 N ATOM 0 H LYS A 22 -1.253 -1.394 4.954 1.00 0.00 H new ATOM 0 HA LYS A 22 0.669 -0.112 6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.466 -1.724 7.040 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.197 -2.931 7.106 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.753 -0.801 8.693 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.951 -0.928 9.083 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.146 -2.505 10.553 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.385 -3.545 9.163 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.822 -3.986 9.024 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.216 -2.279 8.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.228 -3.354 10.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.092 -2.204 11.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.711 -3.858 11.445 1.00 0.00 H new ATOM 385 N GLU A 23 1.544 -2.828 4.978 1.00 0.00 N ATOM 386 CA GLU A 23 2.687 -3.624 4.548 1.00 0.00 C ATOM 387 C GLU A 23 3.685 -2.762 3.784 1.00 0.00 C ATOM 388 O GLU A 23 4.887 -2.810 4.046 1.00 0.00 O ATOM 389 CB GLU A 23 2.225 -4.793 3.675 1.00 0.00 C ATOM 390 CG GLU A 23 3.097 -6.031 3.806 1.00 0.00 C ATOM 391 CD GLU A 23 2.347 -7.212 4.391 1.00 0.00 C ATOM 392 OE1 GLU A 23 2.289 -7.322 5.634 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.820 -8.027 3.605 1.00 0.00 O ATOM 0 H GLU A 23 0.656 -3.103 4.558 1.00 0.00 H new ATOM 0 HA GLU A 23 3.180 -4.021 5.435 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.200 -5.051 3.940 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.214 -4.475 2.632 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.486 -6.302 2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.955 -5.801 4.437 1.00 0.00 H new ATOM 400 N ILE A 24 3.181 -1.966 2.844 1.00 0.00 N ATOM 401 CA ILE A 24 4.038 -1.091 2.058 1.00 0.00 C ATOM 402 C ILE A 24 4.702 -0.057 2.958 1.00 0.00 C ATOM 403 O ILE A 24 5.796 0.424 2.665 1.00 0.00 O ATOM 404 CB ILE A 24 3.249 -0.374 0.942 1.00 0.00 C ATOM 405 CG1 ILE A 24 4.179 0.493 0.085 1.00 0.00 C ATOM 406 CG2 ILE A 24 2.123 0.456 1.531 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.580 1.802 0.730 1.00 0.00 C ATOM 0 H ILE A 24 2.189 -1.911 2.611 1.00 0.00 H new ATOM 0 HA ILE A 24 4.800 -1.713 1.590 1.00 0.00 H new ATOM 0 HB ILE A 24 2.809 -1.133 0.295 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.080 -0.077 -0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.687 0.705 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.579 0.953 0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.443 -0.193 2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.538 1.205 2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.237 2.353 0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.689 2.396 0.933 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.103 1.602 1.665 1.00 0.00 H new ATOM 419 N GLU A 25 4.035 0.273 4.058 1.00 0.00 N ATOM 420 CA GLU A 25 4.563 1.243 5.009 1.00 0.00 C ATOM 421 C GLU A 25 5.854 0.730 5.635 1.00 0.00 C ATOM 422 O GLU A 25 6.853 1.445 5.700 1.00 0.00 O ATOM 423 CB GLU A 25 3.532 1.536 6.100 1.00 0.00 C ATOM 424 CG GLU A 25 3.956 2.636 7.059 1.00 0.00 C ATOM 425 CD GLU A 25 2.792 3.203 7.848 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.128 4.132 7.341 1.00 0.00 O ATOM 427 OE2 GLU A 25 2.544 2.718 8.971 1.00 0.00 O ATOM 0 H GLU A 25 3.128 -0.117 4.313 1.00 0.00 H new ATOM 0 HA GLU A 25 4.778 2.167 4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.589 1.818 5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.346 0.624 6.667 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.701 2.243 7.750 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.434 3.438 6.497 1.00 0.00 H new ATOM 434 N ARG A 26 5.827 -0.520 6.088 1.00 0.00 N ATOM 435 CA ARG A 26 7.000 -1.131 6.702 1.00 0.00 C ATOM 436 C ARG A 26 8.135 -1.242 5.690 1.00 0.00 C ATOM 437 O ARG A 26 9.299 -0.987 6.010 1.00 0.00 O ATOM 438 CB ARG A 26 6.652 -2.516 7.253 1.00 0.00 C ATOM 439 CG ARG A 26 7.752 -3.124 8.108 1.00 0.00 C ATOM 440 CD ARG A 26 7.738 -4.641 8.038 1.00 0.00 C ATOM 441 NE ARG A 26 7.654 -5.250 9.362 1.00 0.00 N ATOM 442 CZ ARG A 26 7.524 -6.557 9.565 1.00 0.00 C ATOM 443 NH1 ARG A 26 7.463 -7.388 8.533 1.00 0.00 N ATOM 444 NH2 ARG A 26 7.456 -7.035 10.800 1.00 0.00 N ATOM 0 H ARG A 26 5.009 -1.127 6.042 1.00 0.00 H new ATOM 0 HA ARG A 26 7.327 -0.496 7.526 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.740 -2.443 7.846 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.438 -3.186 6.420 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.721 -2.752 7.774 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.628 -2.805 9.143 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.891 -4.968 7.434 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.641 -4.989 7.536 1.00 0.00 H new ATOM 0 HE ARG A 26 7.698 -4.638 10.177 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.516 -7.024 7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.363 -8.391 8.691 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.503 -6.399 11.596 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.356 -8.038 10.954 1.00 0.00 H new ATOM 458 N HIS A 27 7.787 -1.611 4.461 1.00 0.00 N ATOM 459 CA HIS A 27 8.771 -1.741 3.403 1.00 0.00 C ATOM 460 C HIS A 27 9.277 -0.370 2.969 1.00 0.00 C ATOM 461 O HIS A 27 10.344 -0.256 2.370 1.00 0.00 O ATOM 462 CB HIS A 27 8.167 -2.485 2.212 1.00 0.00 C ATOM 463 CG HIS A 27 8.916 -3.727 1.842 1.00 0.00 C ATOM 464 ND1 HIS A 27 8.736 -5.014 2.219 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.998 -3.729 0.986 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 9.702 -5.762 1.592 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 10.450 -4.964 0.853 1.00 0.00 N flip ATOM 0 H HIS A 27 6.831 -1.824 4.178 1.00 0.00 H new ATOM 0 HA HIS A 27 9.616 -2.314 3.784 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.135 -2.748 2.443 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.140 -1.816 1.352 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.411 -2.857 0.500 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.829 -6.830 1.688 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.242 -5.251 0.278 1.00 0.00 H new ATOM 476 N LYS A 28 8.506 0.671 3.282 1.00 0.00 N ATOM 477 CA LYS A 28 8.880 2.033 2.931 1.00 0.00 C ATOM 478 C LYS A 28 9.943 2.556 3.889 1.00 0.00 C ATOM 479 O LYS A 28 10.818 3.329 3.501 1.00 0.00 O ATOM 480 CB LYS A 28 7.655 2.948 2.957 1.00 0.00 C ATOM 481 CG LYS A 28 7.874 4.280 2.260 1.00 0.00 C ATOM 482 CD LYS A 28 6.793 5.283 2.623 1.00 0.00 C ATOM 483 CE LYS A 28 5.421 4.813 2.165 1.00 0.00 C ATOM 484 NZ LYS A 28 5.102 5.284 0.789 1.00 0.00 N ATOM 0 H LYS A 28 7.618 0.593 3.779 1.00 0.00 H new ATOM 0 HA LYS A 28 9.290 2.026 1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.818 2.434 2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.372 3.132 3.993 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.850 4.680 2.536 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.884 4.129 1.180 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.785 5.436 3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.020 6.246 2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.382 3.724 2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.663 5.177 2.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.159 4.942 0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.114 6.324 0.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.811 4.916 0.123 1.00 0.00 H new ATOM 498 N GLN A 29 9.861 2.120 5.141 1.00 0.00 N ATOM 499 CA GLN A 29 10.820 2.536 6.156 1.00 0.00 C ATOM 500 C GLN A 29 12.173 1.883 5.909 1.00 0.00 C ATOM 501 O GLN A 29 13.218 2.512 6.077 1.00 0.00 O ATOM 502 CB GLN A 29 10.309 2.174 7.552 1.00 0.00 C ATOM 503 CG GLN A 29 11.264 2.565 8.669 1.00 0.00 C ATOM 504 CD GLN A 29 10.853 1.996 10.013 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.864 2.428 10.606 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.612 1.023 10.501 1.00 0.00 N ATOM 0 H GLN A 29 9.141 1.480 5.476 1.00 0.00 H new ATOM 0 HA GLN A 29 10.938 3.618 6.095 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.350 2.664 7.717 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.130 1.100 7.597 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.267 2.217 8.423 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.311 3.652 8.738 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.423 0.696 9.975 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.385 0.602 11.402 1.00 0.00 H new ATOM 515 N SER A 30 12.147 0.616 5.506 1.00 0.00 N ATOM 516 CA SER A 30 13.376 -0.121 5.231 1.00 0.00 C ATOM 517 C SER A 30 14.056 0.399 3.967 1.00 0.00 C ATOM 518 O SER A 30 15.274 0.581 3.935 1.00 0.00 O ATOM 519 CB SER A 30 13.078 -1.615 5.086 1.00 0.00 C ATOM 520 OG SER A 30 12.643 -1.923 3.773 1.00 0.00 O ATOM 0 H SER A 30 11.291 0.080 5.363 1.00 0.00 H new ATOM 0 HA SER A 30 14.053 0.029 6.072 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.972 -2.192 5.321 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.312 -1.908 5.804 1.00 0.00 H new ATOM 0 HG SER A 30 12.461 -2.884 3.706 1.00 0.00 H new ATOM 526 N ILE A 31 13.262 0.637 2.927 1.00 0.00 N ATOM 527 CA ILE A 31 13.786 1.138 1.659 1.00 0.00 C ATOM 528 C ILE A 31 14.206 2.599 1.779 1.00 0.00 C ATOM 529 O ILE A 31 15.055 3.075 1.026 1.00 0.00 O ATOM 530 CB ILE A 31 12.741 0.994 0.537 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.260 1.559 -0.785 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.452 1.696 0.926 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.297 0.688 -1.451 1.00 0.00 C ATOM 0 H ILE A 31 12.253 0.491 2.937 1.00 0.00 H new ATOM 0 HA ILE A 31 14.661 0.539 1.408 1.00 0.00 H new ATOM 0 HB ILE A 31 12.547 -0.070 0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.420 1.695 -1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.688 2.545 -0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.722 1.587 0.124 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.057 1.252 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.651 2.755 1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.618 1.153 -2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.155 0.572 -0.789 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.868 -0.291 -1.663 1.00 0.00 H new ATOM 545 N LYS A 32 13.609 3.304 2.736 1.00 0.00 N ATOM 546 CA LYS A 32 13.928 4.708 2.959 1.00 0.00 C ATOM 547 C LYS A 32 15.239 4.844 3.723 1.00 0.00 C ATOM 548 O LYS A 32 16.014 5.773 3.490 1.00 0.00 O ATOM 549 CB LYS A 32 12.799 5.395 3.730 1.00 0.00 C ATOM 550 CG LYS A 32 13.053 6.870 3.995 1.00 0.00 C ATOM 551 CD LYS A 32 11.960 7.741 3.398 1.00 0.00 C ATOM 552 CE LYS A 32 10.586 7.340 3.911 1.00 0.00 C ATOM 553 NZ LYS A 32 9.620 7.122 2.799 1.00 0.00 N ATOM 0 H LYS A 32 12.903 2.926 3.368 1.00 0.00 H new ATOM 0 HA LYS A 32 14.038 5.192 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.871 5.290 3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.656 4.883 4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.111 7.043 5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.017 7.155 3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.151 8.786 3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.982 7.660 2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.671 6.428 4.502 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.206 8.116 4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.696 6.850 3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.519 7.999 2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.970 6.364 2.179 1.00 0.00 H new ATOM 567 N LYS A 33 15.486 3.905 4.631 1.00 0.00 N ATOM 568 CA LYS A 33 16.709 3.914 5.424 1.00 0.00 C ATOM 569 C LYS A 33 17.903 3.519 4.564 1.00 0.00 C ATOM 570 O LYS A 33 19.018 4.001 4.769 1.00 0.00 O ATOM 571 CB LYS A 33 16.580 2.958 6.612 1.00 0.00 C ATOM 572 CG LYS A 33 17.800 2.948 7.519 1.00 0.00 C ATOM 573 CD LYS A 33 17.910 1.643 8.290 1.00 0.00 C ATOM 574 CE LYS A 33 16.920 1.590 9.442 1.00 0.00 C ATOM 575 NZ LYS A 33 16.823 0.226 10.031 1.00 0.00 N ATOM 0 H LYS A 33 14.856 3.129 4.835 1.00 0.00 H new ATOM 0 HA LYS A 33 16.868 4.924 5.801 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.704 3.236 7.198 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.407 1.949 6.239 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.700 3.096 6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 33 17.741 3.782 8.219 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.731 0.805 7.616 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.924 1.531 8.675 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.223 2.298 10.214 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.937 1.904 9.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.138 0.234 10.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.509 -0.446 9.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.755 -0.064 10.390 1.00 0.00 H new ATOM 885 N SER B 11 16.564 -1.333 -4.913 1.00 0.00 N ATOM 886 CA SER B 11 15.746 -1.622 -6.080 1.00 0.00 C ATOM 887 C SER B 11 14.778 -2.754 -5.768 1.00 0.00 C ATOM 888 O SER B 11 13.675 -2.814 -6.313 1.00 0.00 O ATOM 889 CB SER B 11 16.628 -1.999 -7.274 1.00 0.00 C ATOM 890 OG SER B 11 16.096 -1.488 -8.485 1.00 0.00 O ATOM 0 HA SER B 11 15.178 -0.728 -6.338 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.635 -1.610 -7.123 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.712 -3.084 -7.340 1.00 0.00 H new ATOM 0 HG SER B 11 16.679 -1.741 -9.231 1.00 0.00 H new ATOM 896 N HIS B 12 15.197 -3.644 -4.874 1.00 0.00 N ATOM 897 CA HIS B 12 14.369 -4.769 -4.477 1.00 0.00 C ATOM 898 C HIS B 12 13.308 -4.307 -3.475 1.00 0.00 C ATOM 899 O HIS B 12 12.131 -4.641 -3.613 1.00 0.00 O ATOM 900 CB HIS B 12 15.265 -5.900 -3.921 1.00 0.00 C ATOM 901 CG HIS B 12 14.747 -6.602 -2.699 1.00 0.00 C ATOM 902 ND1 HIS B 12 14.943 -6.341 -1.388 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 13.930 -7.711 -2.751 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 14.249 -7.287 -0.677 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 13.644 -8.102 -1.521 1.00 0.00 N flip ATOM 0 H HIS B 12 16.106 -3.605 -4.413 1.00 0.00 H new ATOM 0 HA HIS B 12 13.837 -5.171 -5.340 1.00 0.00 H new ATOM 0 HB2 HIS B 12 15.413 -6.640 -4.707 1.00 0.00 H new ATOM 0 HB3 HIS B 12 16.244 -5.481 -3.689 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.579 -8.186 -3.655 1.00 0.00 H new ATOM 0 HE1 HIS B 12 14.205 -7.354 0.400 1.00 0.00 H new ATOM 0 HE2 HIS B 12 13.057 -8.897 -1.268 1.00 0.00 H new ATOM 914 N HIS B 13 13.718 -3.522 -2.479 1.00 0.00 N ATOM 915 CA HIS B 13 12.773 -3.016 -1.492 1.00 0.00 C ATOM 916 C HIS B 13 11.855 -1.981 -2.124 1.00 0.00 C ATOM 917 O HIS B 13 10.742 -1.765 -1.660 1.00 0.00 O ATOM 918 CB HIS B 13 13.491 -2.383 -0.305 1.00 0.00 C ATOM 919 CG HIS B 13 14.352 -3.321 0.471 1.00 0.00 C ATOM 920 ND1 HIS B 13 14.072 -4.660 0.633 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.496 -3.090 1.143 1.00 0.00 C ATOM 922 CE1 HIS B 13 15.015 -5.215 1.376 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.891 -4.282 1.698 1.00 0.00 N ATOM 0 H HIS B 13 14.684 -3.228 -2.337 1.00 0.00 H new ATOM 0 HA HIS B 13 12.188 -3.864 -1.136 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.107 -1.560 -0.667 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.747 -1.954 0.366 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.008 -2.143 1.229 1.00 0.00 H new ATOM 0 HE1 HIS B 13 15.060 -6.254 1.669 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.726 -4.423 2.267 1.00 0.00 H new ATOM 932 N ALA B 14 12.338 -1.335 -3.185 1.00 0.00 N ATOM 933 CA ALA B 14 11.557 -0.318 -3.876 1.00 0.00 C ATOM 934 C ALA B 14 10.405 -0.954 -4.639 1.00 0.00 C ATOM 935 O ALA B 14 9.274 -0.473 -4.586 1.00 0.00 O ATOM 936 CB ALA B 14 12.443 0.484 -4.817 1.00 0.00 C ATOM 0 H ALA B 14 13.263 -1.499 -3.581 1.00 0.00 H new ATOM 0 HA ALA B 14 11.141 0.361 -3.132 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.844 1.239 -5.325 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.233 0.971 -4.246 1.00 0.00 H new ATOM 0 HB3 ALA B 14 12.888 -0.183 -5.555 1.00 0.00 H new ATOM 942 N LYS B 15 10.693 -2.047 -5.336 1.00 0.00 N ATOM 943 CA LYS B 15 9.665 -2.750 -6.090 1.00 0.00 C ATOM 944 C LYS B 15 8.672 -3.401 -5.134 1.00 0.00 C ATOM 945 O LYS B 15 7.500 -3.586 -5.465 1.00 0.00 O ATOM 946 CB LYS B 15 10.295 -3.808 -6.997 1.00 0.00 C ATOM 947 CG LYS B 15 9.330 -4.386 -8.020 1.00 0.00 C ATOM 948 CD LYS B 15 10.060 -4.874 -9.261 1.00 0.00 C ATOM 949 CE LYS B 15 9.091 -5.188 -10.389 1.00 0.00 C ATOM 950 NZ LYS B 15 9.727 -6.012 -11.454 1.00 0.00 N ATOM 0 H LYS B 15 11.623 -2.462 -5.394 1.00 0.00 H new ATOM 0 HA LYS B 15 9.137 -2.030 -6.715 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.144 -3.368 -7.519 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.685 -4.618 -6.380 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.777 -5.212 -7.574 1.00 0.00 H new ATOM 0 HG3 LYS B 15 8.599 -3.628 -8.301 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.769 -4.114 -9.590 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.638 -5.765 -9.018 1.00 0.00 H new ATOM 0 HE2 LYS B 15 8.226 -5.717 -9.988 1.00 0.00 H new ATOM 0 HE3 LYS B 15 8.723 -4.257 -10.821 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.033 -6.204 -12.205 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.537 -5.497 -11.855 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 10.056 -6.911 -11.048 1.00 0.00 H new ATOM 964 N GLU B 16 9.154 -3.739 -3.942 1.00 0.00 N ATOM 965 CA GLU B 16 8.319 -4.363 -2.927 1.00 0.00 C ATOM 966 C GLU B 16 7.287 -3.378 -2.389 1.00 0.00 C ATOM 967 O GLU B 16 6.108 -3.712 -2.259 1.00 0.00 O ATOM 968 CB GLU B 16 9.182 -4.893 -1.781 1.00 0.00 C ATOM 969 CG GLU B 16 9.318 -6.406 -1.770 1.00 0.00 C ATOM 970 CD GLU B 16 9.652 -6.970 -3.138 1.00 0.00 C ATOM 971 OE1 GLU B 16 10.743 -6.659 -3.658 1.00 0.00 O ATOM 972 OE2 GLU B 16 8.821 -7.723 -3.688 1.00 0.00 O ATOM 0 H GLU B 16 10.122 -3.590 -3.657 1.00 0.00 H new ATOM 0 HA GLU B 16 7.791 -5.197 -3.390 1.00 0.00 H new ATOM 0 HB2 GLU B 16 10.175 -4.448 -1.849 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.752 -4.569 -0.834 1.00 0.00 H new ATOM 0 HG2 GLU B 16 10.096 -6.692 -1.063 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.387 -6.849 -1.416 1.00 0.00 H new ATOM 979 N ILE B 17 7.729 -2.160 -2.077 1.00 0.00 N ATOM 980 CA ILE B 17 6.824 -1.146 -1.555 1.00 0.00 C ATOM 981 C ILE B 17 5.788 -0.760 -2.612 1.00 0.00 C ATOM 982 O ILE B 17 4.609 -0.589 -2.310 1.00 0.00 O ATOM 983 CB ILE B 17 7.594 0.105 -1.039 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.870 1.119 -2.161 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.904 -0.308 -0.387 1.00 0.00 C ATOM 986 CD1 ILE B 17 6.690 2.017 -2.467 1.00 0.00 C ATOM 0 H ILE B 17 8.698 -1.857 -2.176 1.00 0.00 H new ATOM 0 HA ILE B 17 6.301 -1.574 -0.700 1.00 0.00 H new ATOM 0 HB ILE B 17 6.956 0.590 -0.301 1.00 0.00 H new ATOM 0 HG12 ILE B 17 8.723 1.736 -1.880 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.151 0.580 -3.066 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.429 0.579 -0.032 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.699 -0.969 0.455 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.524 -0.830 -1.116 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.956 2.707 -3.268 1.00 0.00 H new ATOM 0 HD12 ILE B 17 5.841 1.409 -2.779 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.422 2.583 -1.575 1.00 0.00 H new ATOM 998 N GLU B 18 6.237 -0.639 -3.857 1.00 0.00 N ATOM 999 CA GLU B 18 5.347 -0.287 -4.955 1.00 0.00 C ATOM 1000 C GLU B 18 4.336 -1.401 -5.205 1.00 0.00 C ATOM 1001 O GLU B 18 3.245 -1.160 -5.720 1.00 0.00 O ATOM 1002 CB GLU B 18 6.154 -0.019 -6.228 1.00 0.00 C ATOM 1003 CG GLU B 18 5.500 0.986 -7.162 1.00 0.00 C ATOM 1004 CD GLU B 18 6.213 1.093 -8.495 1.00 0.00 C ATOM 1005 OE1 GLU B 18 5.956 0.245 -9.376 1.00 0.00 O ATOM 1006 OE2 GLU B 18 7.029 2.024 -8.659 1.00 0.00 O ATOM 0 H GLU B 18 7.210 -0.779 -4.129 1.00 0.00 H new ATOM 0 HA GLU B 18 4.807 0.619 -4.680 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.143 0.345 -5.951 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.298 -0.958 -6.762 1.00 0.00 H new ATOM 0 HG2 GLU B 18 4.463 0.697 -7.331 1.00 0.00 H new ATOM 0 HG3 GLU B 18 5.484 1.965 -6.683 1.00 0.00 H new ATOM 1013 N ARG B 19 4.710 -2.624 -4.836 1.00 0.00 N ATOM 1014 CA ARG B 19 3.838 -3.778 -5.019 1.00 0.00 C ATOM 1015 C ARG B 19 2.640 -3.719 -4.074 1.00 0.00 C ATOM 1016 O ARG B 19 1.497 -3.904 -4.496 1.00 0.00 O ATOM 1017 CB ARG B 19 4.619 -5.073 -4.789 1.00 0.00 C ATOM 1018 CG ARG B 19 4.342 -6.143 -5.832 1.00 0.00 C ATOM 1019 CD ARG B 19 5.612 -6.879 -6.226 1.00 0.00 C ATOM 1020 NE ARG B 19 5.327 -8.124 -6.934 1.00 0.00 N ATOM 1021 CZ ARG B 19 5.000 -9.258 -6.325 1.00 0.00 C ATOM 1022 NH1 ARG B 19 4.917 -9.305 -5.002 1.00 0.00 N ATOM 1023 NH2 ARG B 19 4.754 -10.349 -7.038 1.00 0.00 N ATOM 0 H ARG B 19 5.611 -2.840 -4.409 1.00 0.00 H new ATOM 0 HA ARG B 19 3.467 -3.759 -6.044 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.686 -4.849 -4.785 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.372 -5.466 -3.803 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.615 -6.854 -5.441 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.897 -5.685 -6.715 1.00 0.00 H new ATOM 0 HD2 ARG B 19 6.223 -6.235 -6.858 1.00 0.00 H new ATOM 0 HD3 ARG B 19 6.197 -7.096 -5.332 1.00 0.00 H new ATOM 0 HE ARG B 19 5.382 -8.123 -7.953 1.00 0.00 H new ATOM 0 HH11 ARG B 19 5.105 -8.469 -4.449 1.00 0.00 H new ATOM 0 HH12 ARG B 19 4.666 -10.178 -4.537 1.00 0.00 H new ATOM 0 HH21 ARG B 19 4.816 -10.318 -8.056 1.00 0.00 H new ATOM 0 HH22 ARG B 19 4.503 -11.219 -6.569 1.00 0.00 H new ATOM 1037 N LEU B 20 2.904 -3.461 -2.795 1.00 0.00 N ATOM 1038 CA LEU B 20 1.839 -3.383 -1.805 1.00 0.00 C ATOM 1039 C LEU B 20 1.007 -2.121 -2.005 1.00 0.00 C ATOM 1040 O LEU B 20 -0.167 -2.073 -1.634 1.00 0.00 O ATOM 1041 CB LEU B 20 2.422 -3.413 -0.391 1.00 0.00 C ATOM 1042 CG LEU B 20 2.695 -4.810 0.167 1.00 0.00 C ATOM 1043 CD1 LEU B 20 1.396 -5.482 0.584 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.431 -5.658 -0.860 1.00 0.00 C ATOM 0 H LEU B 20 3.841 -3.304 -2.424 1.00 0.00 H new ATOM 0 HA LEU B 20 1.189 -4.248 -1.935 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.354 -2.848 -0.387 1.00 0.00 H new ATOM 0 HB3 LEU B 20 1.734 -2.898 0.280 1.00 0.00 H new ATOM 0 HG LEU B 20 3.328 -4.712 1.049 1.00 0.00 H new ATOM 0 HD11 LEU B 20 1.610 -6.475 0.979 1.00 0.00 H new ATOM 0 HD12 LEU B 20 0.907 -4.884 1.353 1.00 0.00 H new ATOM 0 HD13 LEU B 20 0.738 -5.569 -0.280 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.618 -6.649 -0.447 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.823 -5.749 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.380 -5.184 -1.110 1.00 0.00 H new ATOM 1056 N GLN B 21 1.617 -1.103 -2.603 1.00 0.00 N ATOM 1057 CA GLN B 21 0.928 0.155 -2.862 1.00 0.00 C ATOM 1058 C GLN B 21 0.007 0.019 -4.068 1.00 0.00 C ATOM 1059 O GLN B 21 -1.034 0.671 -4.145 1.00 0.00 O ATOM 1060 CB GLN B 21 1.937 1.280 -3.096 1.00 0.00 C ATOM 1061 CG GLN B 21 1.301 2.586 -3.543 1.00 0.00 C ATOM 1062 CD GLN B 21 2.042 3.803 -3.024 1.00 0.00 C ATOM 1063 OE1 GLN B 21 1.509 4.574 -2.226 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.277 3.982 -3.476 1.00 0.00 N ATOM 0 H GLN B 21 2.587 -1.125 -2.917 1.00 0.00 H new ATOM 0 HA GLN B 21 0.326 0.402 -1.988 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.495 1.454 -2.176 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.657 0.960 -3.849 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.274 2.619 -4.632 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.268 2.620 -3.198 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.679 3.318 -4.137 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.824 4.784 -3.162 1.00 0.00 H new ATOM 1073 N LYS B 22 0.394 -0.840 -5.004 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.403 -1.071 -6.202 1.00 0.00 C ATOM 1075 C LYS B 22 -1.679 -1.825 -5.848 1.00 0.00 C ATOM 1076 O LYS B 22 -2.760 -1.506 -6.344 1.00 0.00 O ATOM 1077 CB LYS B 22 0.404 -1.860 -7.235 1.00 0.00 C ATOM 1078 CG LYS B 22 0.103 -1.465 -8.671 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.185 -2.682 -9.536 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.666 -3.023 -9.539 1.00 0.00 C ATOM 1081 NZ LYS B 22 -2.215 -3.106 -10.920 1.00 0.00 N ATOM 0 H LYS B 22 1.254 -1.387 -4.956 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.671 -0.106 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.467 -1.715 -7.042 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.200 -2.923 -7.109 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -0.754 -0.792 -8.692 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.950 -0.916 -9.084 1.00 0.00 H new ATOM 0 HD2 LYS B 22 0.148 -2.492 -10.556 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.385 -3.535 -9.168 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -1.820 -3.974 -9.030 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -2.213 -2.267 -8.976 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -3.227 -3.340 -10.878 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -2.091 -2.191 -11.398 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -1.710 -3.845 -11.450 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.544 -2.823 -4.981 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.686 -3.620 -4.552 1.00 0.00 C ATOM 1097 C GLU B 23 -3.683 -2.759 -3.786 1.00 0.00 C ATOM 1098 O GLU B 23 -4.885 -2.807 -4.048 1.00 0.00 O ATOM 1099 CB GLU B 23 -2.224 -4.790 -3.681 1.00 0.00 C ATOM 1100 CG GLU B 23 -3.095 -6.028 -3.813 1.00 0.00 C ATOM 1101 CD GLU B 23 -2.345 -7.208 -4.401 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -2.287 -7.315 -5.644 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.818 -8.025 -3.618 1.00 0.00 O ATOM 0 H GLU B 23 -0.656 -3.099 -4.562 1.00 0.00 H new ATOM 0 HA GLU B 23 -3.179 -4.017 -5.440 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -1.199 -5.047 -3.947 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -2.213 -4.473 -2.638 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -3.483 -6.301 -2.832 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -3.954 -5.798 -4.443 1.00 0.00 H new ATOM 1110 N ILE B 24 -3.180 -1.965 -2.846 1.00 0.00 N ATOM 1111 CA ILE B 24 -4.038 -1.090 -2.059 1.00 0.00 C ATOM 1112 C ILE B 24 -4.702 -0.055 -2.956 1.00 0.00 C ATOM 1113 O ILE B 24 -5.796 0.425 -2.663 1.00 0.00 O ATOM 1114 CB ILE B 24 -3.248 -0.374 -0.942 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -4.178 0.493 -0.085 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -2.121 0.456 -1.530 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.578 1.803 -0.728 1.00 0.00 C ATOM 0 H ILE B 24 -2.189 -1.910 -2.613 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.801 -1.713 -1.592 1.00 0.00 H new ATOM 0 HB ILE B 24 -2.808 -1.133 -0.296 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -5.079 -0.077 0.142 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -3.686 0.703 0.865 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.577 0.952 -0.726 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.441 -0.193 -2.082 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -2.535 1.206 -2.205 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -5.235 2.353 -0.055 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -3.686 2.397 -0.930 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -5.101 1.604 -1.664 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.036 0.276 -4.058 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.564 1.247 -5.007 1.00 0.00 C ATOM 1131 C GLU B 25 -5.854 0.733 -5.633 1.00 0.00 C ATOM 1132 O GLU B 25 -6.855 1.448 -5.699 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.533 1.542 -6.098 1.00 0.00 C ATOM 1134 CG GLU B 25 -3.957 2.644 -7.054 1.00 0.00 C ATOM 1135 CD GLU B 25 -2.793 3.212 -7.842 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.129 4.141 -7.335 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -2.545 2.729 -8.967 1.00 0.00 O ATOM 0 H GLU B 25 -3.129 -0.115 -4.315 1.00 0.00 H new ATOM 0 HA GLU B 25 -4.780 2.170 -4.469 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.590 1.823 -5.629 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.347 0.631 -6.667 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.703 2.253 -7.746 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.435 3.445 -6.490 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.827 -0.517 -6.086 1.00 0.00 N ATOM 1145 CA ARG B 26 -7.000 -1.129 -6.700 1.00 0.00 C ATOM 1146 C ARG B 26 -8.136 -1.241 -5.688 1.00 0.00 C ATOM 1147 O ARG B 26 -9.300 -0.985 -6.009 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.652 -2.512 -7.251 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.749 -3.118 -8.112 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.735 -4.636 -8.045 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.652 -5.242 -9.371 1.00 0.00 N ATOM 1152 CZ ARG B 26 -7.522 -6.549 -9.577 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -7.461 -7.381 -8.546 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -7.454 -7.024 -10.813 1.00 0.00 N ATOM 0 H ARG B 26 -5.008 -1.124 -6.040 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.327 -0.494 -7.523 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.738 -2.440 -7.840 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.443 -3.183 -6.418 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.719 -2.747 -7.781 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.621 -2.797 -9.146 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.888 -4.964 -7.443 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -8.637 -4.985 -7.543 1.00 0.00 H new ATOM 0 HE ARG B 26 -7.696 -4.628 -10.185 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -7.514 -7.018 -7.594 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -7.361 -8.384 -8.705 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -7.501 -6.386 -11.608 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -7.354 -8.027 -10.969 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.788 -1.610 -4.459 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.774 -1.740 -3.402 1.00 0.00 C ATOM 1170 C HIS B 27 -9.281 -0.369 -2.971 1.00 0.00 C ATOM 1171 O HIS B 27 -10.350 -0.254 -2.376 1.00 0.00 O ATOM 1172 CB HIS B 27 -8.175 -2.482 -2.207 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.920 -3.729 -1.843 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -8.735 -5.015 -2.223 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -10.004 -3.736 -0.989 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -9.698 -5.767 -1.599 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -10.451 -4.973 -0.859 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.832 -1.823 -4.175 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.617 -2.315 -3.786 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -7.140 -2.739 -2.431 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.158 -1.814 -1.346 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -10.422 -2.867 -0.503 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -9.821 -6.836 -1.697 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -11.242 -5.265 -0.285 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.507 0.671 -3.282 1.00 0.00 N ATOM 1187 CA LYS B 28 -8.881 2.034 -2.933 1.00 0.00 C ATOM 1188 C LYS B 28 -9.943 2.557 -3.890 1.00 0.00 C ATOM 1189 O LYS B 28 -10.817 3.332 -3.502 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.655 2.948 -2.959 1.00 0.00 C ATOM 1191 CG LYS B 28 -7.873 4.279 -2.258 1.00 0.00 C ATOM 1192 CD LYS B 28 -6.789 5.282 -2.618 1.00 0.00 C ATOM 1193 CE LYS B 28 -5.418 4.810 -2.160 1.00 0.00 C ATOM 1194 NZ LYS B 28 -5.101 5.281 -0.782 1.00 0.00 N ATOM 0 H LYS B 28 -7.618 0.591 -3.775 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.292 2.028 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -6.818 2.432 -2.489 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.373 3.135 -3.995 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -8.848 4.681 -2.533 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.884 4.126 -1.179 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -6.780 5.438 -3.697 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.016 6.244 -2.159 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -5.380 3.721 -2.189 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -4.659 5.174 -2.852 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -4.158 4.939 -0.506 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -5.112 6.321 -0.759 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -5.811 4.913 -0.117 1.00 0.00 H new ATOM 1208 N GLN B 29 -9.863 2.122 -5.142 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.821 2.538 -6.156 1.00 0.00 C ATOM 1210 C GLN B 29 -12.175 1.886 -5.909 1.00 0.00 C ATOM 1211 O GLN B 29 -13.219 2.515 -6.077 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.311 2.177 -7.552 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.264 2.573 -8.669 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.853 2.007 -10.014 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.865 2.440 -10.607 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.611 1.034 -10.504 1.00 0.00 N ATOM 0 H GLN B 29 -9.144 1.481 -5.478 1.00 0.00 H new ATOM 0 HA GLN B 29 -10.938 3.620 -6.095 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.350 2.664 -7.716 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.136 1.102 -7.599 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.268 2.227 -8.425 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.309 3.660 -8.735 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -12.421 0.705 -9.979 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -11.383 0.615 -11.406 1.00 0.00 H new ATOM 1225 N SER B 30 -12.149 0.618 -5.506 1.00 0.00 N ATOM 1226 CA SER B 30 -13.378 -0.119 -5.232 1.00 0.00 C ATOM 1227 C SER B 30 -14.057 0.400 -3.966 1.00 0.00 C ATOM 1228 O SER B 30 -15.276 0.579 -3.932 1.00 0.00 O ATOM 1229 CB SER B 30 -13.081 -1.613 -5.089 1.00 0.00 C ATOM 1230 OG SER B 30 -12.645 -1.923 -3.777 1.00 0.00 O ATOM 0 H SER B 30 -11.293 0.082 -5.363 1.00 0.00 H new ATOM 0 HA SER B 30 -14.055 0.032 -6.073 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.976 -2.189 -5.324 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.316 -1.905 -5.808 1.00 0.00 H new ATOM 0 HG SER B 30 -12.463 -2.884 -3.711 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.263 0.641 -2.929 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.784 1.140 -1.660 1.00 0.00 C ATOM 1238 C ILE B 31 -14.204 2.602 -1.777 1.00 0.00 C ATOM 1239 O ILE B 31 -15.054 3.077 -1.023 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.739 0.995 -0.538 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.259 1.560 0.784 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.450 1.697 -0.926 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.296 0.689 1.450 1.00 0.00 C ATOM 0 H ILE B 31 -12.253 0.499 -2.942 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.658 0.539 -1.410 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.544 -0.069 -0.401 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.420 1.696 1.466 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.687 2.546 0.604 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -10.720 1.587 -0.124 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.055 1.253 -1.840 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -11.648 2.756 -1.093 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.618 1.154 2.382 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.154 0.573 0.787 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.867 -0.290 1.663 1.00 0.00 H new