USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 317 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 13 CYS SG : rot -59:sc= -10.1! USER MOD Set 1.2: A 16 CYS SG : rot 120:sc= -0.291 USER MOD Set 1.3: A 29 CYS SG : rot 20:sc= -1.02 USER MOD Set 1.4: A 34 CYS SG : rot -134:sc= -3.59! USER MOD Set 1.5: A 38 TYR OH : rot 174:sc= -0.26 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 30 THR OG1 : rot -90:sc= -0.68 USER MOD Single : A 32 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 35.709 1.854 0.278 1.00 0.00 N ATOM 177 CA ALA A 12 34.568 2.171 -0.626 1.00 0.00 C ATOM 178 C ALA A 12 35.088 2.783 -1.925 1.00 0.00 C ATOM 179 O ALA A 12 36.093 3.464 -1.957 1.00 0.00 O ATOM 180 CB ALA A 12 33.637 3.160 0.062 1.00 0.00 C ATOM 0 HA ALA A 12 34.026 1.253 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 12 32.802 3.393 -0.598 1.00 0.00 H new ATOM 0 HB2 ALA A 12 33.258 2.721 0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 12 34.184 4.075 0.292 1.00 0.00 H new ATOM 186 N CYS A 13 34.402 2.529 -2.994 1.00 0.00 N ATOM 187 CA CYS A 13 34.821 3.063 -4.317 1.00 0.00 C ATOM 188 C CYS A 13 34.864 4.595 -4.268 1.00 0.00 C ATOM 189 O CYS A 13 34.244 5.220 -3.431 1.00 0.00 O ATOM 190 CB CYS A 13 33.821 2.602 -5.412 1.00 0.00 C ATOM 191 SG CYS A 13 32.327 1.928 -4.641 1.00 0.00 S ATOM 0 H CYS A 13 33.553 1.964 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 13 35.814 2.683 -4.557 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.561 3.442 -6.056 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.286 1.847 -6.046 1.00 0.00 H new ATOM 0 HG CYS A 13 32.646 0.918 -3.888 1.00 0.00 H new ATOM 196 N PRO A 14 35.589 5.188 -5.180 1.00 0.00 N ATOM 197 CA PRO A 14 35.720 6.668 -5.263 1.00 0.00 C ATOM 198 C PRO A 14 34.409 7.347 -5.668 1.00 0.00 C ATOM 199 O PRO A 14 33.697 7.894 -4.851 1.00 0.00 O ATOM 200 CB PRO A 14 36.790 6.889 -6.350 1.00 0.00 C ATOM 201 CG PRO A 14 36.793 5.635 -7.170 1.00 0.00 C ATOM 202 CD PRO A 14 36.362 4.508 -6.235 1.00 0.00 C ATOM 0 HA PRO A 14 35.984 7.099 -4.297 1.00 0.00 H new ATOM 0 HB2 PRO A 14 36.553 7.758 -6.963 1.00 0.00 H new ATOM 0 HB3 PRO A 14 37.769 7.070 -5.906 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.110 5.722 -8.015 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.784 5.442 -7.580 1.00 0.00 H new ATOM 0 HD2 PRO A 14 35.757 3.767 -6.757 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.223 3.982 -5.822 1.00 0.00 H new ATOM 210 N ALA A 15 34.105 7.325 -6.933 1.00 0.00 N ATOM 211 CA ALA A 15 32.862 7.981 -7.425 1.00 0.00 C ATOM 212 C ALA A 15 31.651 7.314 -6.789 1.00 0.00 C ATOM 213 O ALA A 15 30.713 7.972 -6.392 1.00 0.00 O ATOM 214 CB ALA A 15 32.774 7.829 -8.946 1.00 0.00 C ATOM 0 H ALA A 15 34.669 6.877 -7.655 1.00 0.00 H new ATOM 0 HA ALA A 15 32.882 9.038 -7.160 1.00 0.00 H new ATOM 0 HB1 ALA A 15 31.864 8.309 -9.308 1.00 0.00 H new ATOM 0 HB2 ALA A 15 33.641 8.299 -9.409 1.00 0.00 H new ATOM 0 HB3 ALA A 15 32.754 6.770 -9.205 1.00 0.00 H new ATOM 220 N CYS A 16 31.664 6.015 -6.695 1.00 0.00 N ATOM 221 CA CYS A 16 30.505 5.284 -6.092 1.00 0.00 C ATOM 222 C CYS A 16 30.876 4.776 -4.703 1.00 0.00 C ATOM 223 O CYS A 16 32.029 4.591 -4.374 1.00 0.00 O ATOM 224 CB CYS A 16 30.127 4.096 -6.997 1.00 0.00 C ATOM 225 SG CYS A 16 31.597 3.481 -7.859 1.00 0.00 S ATOM 0 H CYS A 16 32.430 5.420 -7.011 1.00 0.00 H new ATOM 0 HA CYS A 16 29.656 5.962 -6.005 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.686 3.299 -6.399 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.373 4.405 -7.721 1.00 0.00 H new ATOM 0 HG CYS A 16 31.793 2.234 -7.547 1.00 0.00 H new ATOM 230 N HIS A 17 29.886 4.541 -3.890 1.00 0.00 N ATOM 231 CA HIS A 17 30.130 4.035 -2.504 1.00 0.00 C ATOM 232 C HIS A 17 29.852 2.538 -2.453 1.00 0.00 C ATOM 233 O HIS A 17 28.719 2.099 -2.455 1.00 0.00 O ATOM 234 CB HIS A 17 29.203 4.760 -1.532 1.00 0.00 C ATOM 235 CG HIS A 17 29.598 6.208 -1.464 1.00 0.00 C ATOM 236 ND1 HIS A 17 29.102 7.156 -2.345 1.00 0.00 N ATOM 237 CD2 HIS A 17 30.448 6.886 -0.623 1.00 0.00 C ATOM 238 CE1 HIS A 17 29.650 8.341 -2.019 1.00 0.00 C ATOM 239 NE2 HIS A 17 30.476 8.229 -0.978 1.00 0.00 N ATOM 0 H HIS A 17 28.903 4.679 -4.127 1.00 0.00 H new ATOM 0 HA HIS A 17 31.167 4.219 -2.225 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.168 4.668 -1.860 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.266 4.306 -0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 17 31.007 6.443 0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.446 9.267 -2.536 1.00 0.00 H new ATOM 0 HE2 HIS A 17 31.015 8.973 -0.535 1.00 0.00 H new ATOM 247 N ALA A 18 30.891 1.757 -2.417 1.00 0.00 N ATOM 248 CA ALA A 18 30.737 0.277 -2.372 1.00 0.00 C ATOM 249 C ALA A 18 32.130 -0.372 -2.282 1.00 0.00 C ATOM 250 O ALA A 18 33.116 0.204 -2.699 1.00 0.00 O ATOM 251 CB ALA A 18 30.018 -0.209 -3.648 1.00 0.00 C ATOM 0 H ALA A 18 31.857 2.085 -2.417 1.00 0.00 H new ATOM 0 HA ALA A 18 30.145 -0.004 -1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.907 -1.293 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.034 0.255 -3.710 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.605 0.067 -4.524 1.00 0.00 H new ATOM 257 N PRO A 19 32.201 -1.566 -1.753 1.00 0.00 N ATOM 258 CA PRO A 19 33.486 -2.306 -1.605 1.00 0.00 C ATOM 259 C PRO A 19 34.078 -2.753 -2.947 1.00 0.00 C ATOM 260 O PRO A 19 33.417 -2.769 -3.982 1.00 0.00 O ATOM 261 CB PRO A 19 33.119 -3.517 -0.733 1.00 0.00 C ATOM 262 CG PRO A 19 31.662 -3.734 -0.980 1.00 0.00 C ATOM 263 CD PRO A 19 31.066 -2.353 -1.237 1.00 0.00 C ATOM 0 HA PRO A 19 34.259 -1.676 -1.165 1.00 0.00 H new ATOM 0 HB2 PRO A 19 33.703 -4.395 -1.009 1.00 0.00 H new ATOM 0 HB3 PRO A 19 33.317 -3.321 0.321 1.00 0.00 H new ATOM 0 HG2 PRO A 19 31.505 -4.391 -1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.188 -4.210 -0.121 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.250 -2.398 -1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.660 -1.917 -0.324 1.00 0.00 H new ATOM 271 N LEU A 20 35.329 -3.110 -2.929 1.00 0.00 N ATOM 272 CA LEU A 20 36.010 -3.556 -4.180 1.00 0.00 C ATOM 273 C LEU A 20 36.384 -5.021 -4.061 1.00 0.00 C ATOM 274 O LEU A 20 36.619 -5.532 -2.985 1.00 0.00 O ATOM 275 CB LEU A 20 37.280 -2.732 -4.385 1.00 0.00 C ATOM 276 CG LEU A 20 36.942 -1.240 -4.288 1.00 0.00 C ATOM 277 CD1 LEU A 20 38.230 -0.420 -4.364 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.016 -0.841 -5.443 1.00 0.00 C ATOM 0 H LEU A 20 35.917 -3.113 -2.095 1.00 0.00 H new ATOM 0 HA LEU A 20 35.337 -3.418 -5.027 1.00 0.00 H new ATOM 0 HB2 LEU A 20 38.024 -2.997 -3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.717 -2.954 -5.358 1.00 0.00 H new ATOM 0 HG LEU A 20 36.440 -1.047 -3.340 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.990 0.641 -4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.887 -0.698 -3.540 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.732 -0.618 -5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.779 0.220 -5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.514 -1.036 -6.393 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.096 -1.423 -5.389 1.00 0.00 H new ATOM 290 N GLU A 21 36.435 -5.697 -5.174 1.00 0.00 N ATOM 291 CA GLU A 21 36.796 -7.149 -5.173 1.00 0.00 C ATOM 292 C GLU A 21 37.974 -7.383 -6.108 1.00 0.00 C ATOM 293 O GLU A 21 37.924 -7.102 -7.292 1.00 0.00 O ATOM 294 CB GLU A 21 35.593 -7.972 -5.639 1.00 0.00 C ATOM 295 CG GLU A 21 35.802 -9.439 -5.264 1.00 0.00 C ATOM 296 CD GLU A 21 36.879 -10.049 -6.165 1.00 0.00 C ATOM 297 OE1 GLU A 21 37.054 -9.553 -7.267 1.00 0.00 O ATOM 298 OE2 GLU A 21 37.509 -11.000 -5.737 1.00 0.00 O ATOM 0 H GLU A 21 36.241 -5.305 -6.095 1.00 0.00 H new ATOM 0 HA GLU A 21 37.074 -7.455 -4.164 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.680 -7.594 -5.178 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.469 -7.876 -6.718 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.100 -9.519 -4.218 1.00 0.00 H new ATOM 0 HG3 GLU A 21 34.868 -9.990 -5.373 1.00 0.00 H new ATOM 305 N GLU A 22 39.041 -7.895 -5.568 1.00 0.00 N ATOM 306 CA GLU A 22 40.254 -8.158 -6.385 1.00 0.00 C ATOM 307 C GLU A 22 40.104 -9.471 -7.142 1.00 0.00 C ATOM 308 O GLU A 22 39.679 -10.475 -6.609 1.00 0.00 O ATOM 309 CB GLU A 22 41.481 -8.233 -5.469 1.00 0.00 C ATOM 310 CG GLU A 22 42.758 -8.177 -6.315 1.00 0.00 C ATOM 311 CD GLU A 22 42.953 -9.511 -7.040 1.00 0.00 C ATOM 312 OE1 GLU A 22 42.576 -10.529 -6.480 1.00 0.00 O ATOM 313 OE2 GLU A 22 43.472 -9.492 -8.142 1.00 0.00 O ATOM 0 H GLU A 22 39.125 -8.146 -4.583 1.00 0.00 H new ATOM 0 HA GLU A 22 40.380 -7.348 -7.103 1.00 0.00 H new ATOM 0 HB2 GLU A 22 41.467 -7.407 -4.758 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.458 -9.155 -4.888 1.00 0.00 H new ATOM 0 HG2 GLU A 22 42.691 -7.365 -7.039 1.00 0.00 H new ATOM 0 HG3 GLU A 22 43.618 -7.968 -5.679 1.00 0.00 H new ATOM 320 N ARG A 23 40.474 -9.459 -8.392 1.00 0.00 N ATOM 321 CA ARG A 23 40.379 -10.695 -9.216 1.00 0.00 C ATOM 322 C ARG A 23 41.146 -10.510 -10.525 1.00 0.00 C ATOM 323 O ARG A 23 41.178 -9.442 -11.104 1.00 0.00 O ATOM 324 CB ARG A 23 38.914 -11.002 -9.521 1.00 0.00 C ATOM 325 CG ARG A 23 38.827 -12.314 -10.304 1.00 0.00 C ATOM 326 CD ARG A 23 37.358 -12.683 -10.532 1.00 0.00 C ATOM 327 NE ARG A 23 36.715 -12.993 -9.219 1.00 0.00 N ATOM 328 CZ ARG A 23 35.427 -13.200 -9.150 1.00 0.00 C ATOM 329 NH1 ARG A 23 34.688 -13.145 -10.227 1.00 0.00 N ATOM 330 NH2 ARG A 23 34.877 -13.463 -7.998 1.00 0.00 N ATOM 0 H ARG A 23 40.840 -8.642 -8.880 1.00 0.00 H new ATOM 0 HA ARG A 23 40.814 -11.525 -8.660 1.00 0.00 H new ATOM 0 HB2 ARG A 23 38.346 -11.079 -8.594 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.473 -10.190 -10.099 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.339 -12.212 -11.261 1.00 0.00 H new ATOM 0 HG3 ARG A 23 39.331 -13.110 -9.756 1.00 0.00 H new ATOM 0 HD2 ARG A 23 36.836 -11.860 -11.020 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.287 -13.544 -11.197 1.00 0.00 H new ATOM 0 HE ARG A 23 37.284 -13.043 -8.374 1.00 0.00 H new ATOM 0 HH11 ARG A 23 35.116 -12.939 -11.130 1.00 0.00 H new ATOM 0 HH12 ARG A 23 33.683 -13.308 -10.165 1.00 0.00 H new ATOM 0 HH21 ARG A 23 35.452 -13.506 -7.156 1.00 0.00 H new ATOM 0 HH22 ARG A 23 33.872 -13.625 -7.938 1.00 0.00 H new ATOM 344 N ASP A 24 41.769 -11.557 -10.981 1.00 0.00 N ATOM 345 CA ASP A 24 42.545 -11.504 -12.251 1.00 0.00 C ATOM 346 C ASP A 24 43.561 -10.365 -12.193 1.00 0.00 C ATOM 347 O ASP A 24 43.834 -9.713 -13.181 1.00 0.00 O ATOM 348 CB ASP A 24 41.587 -11.308 -13.427 1.00 0.00 C ATOM 349 CG ASP A 24 42.316 -11.619 -14.735 1.00 0.00 C ATOM 350 OD1 ASP A 24 42.996 -12.632 -14.783 1.00 0.00 O ATOM 351 OD2 ASP A 24 42.182 -10.842 -15.665 1.00 0.00 O ATOM 0 H ASP A 24 41.774 -12.466 -10.519 1.00 0.00 H new ATOM 0 HA ASP A 24 43.084 -12.441 -12.387 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.721 -11.960 -13.317 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.215 -10.284 -13.440 1.00 0.00 H new ATOM 356 N ALA A 25 44.129 -10.138 -11.041 1.00 0.00 N ATOM 357 CA ALA A 25 45.142 -9.057 -10.887 1.00 0.00 C ATOM 358 C ALA A 25 44.487 -7.705 -11.137 1.00 0.00 C ATOM 359 O ALA A 25 45.156 -6.725 -11.397 1.00 0.00 O ATOM 360 CB ALA A 25 46.288 -9.276 -11.880 1.00 0.00 C ATOM 0 H ALA A 25 43.931 -10.663 -10.189 1.00 0.00 H new ATOM 0 HA ALA A 25 45.543 -9.078 -9.874 1.00 0.00 H new ATOM 0 HB1 ALA A 25 47.027 -8.483 -11.764 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.758 -10.240 -11.687 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.896 -9.261 -12.897 1.00 0.00 H new ATOM 366 N GLU A 26 43.183 -7.644 -11.061 1.00 0.00 N ATOM 367 CA GLU A 26 42.475 -6.345 -11.298 1.00 0.00 C ATOM 368 C GLU A 26 41.450 -6.112 -10.198 1.00 0.00 C ATOM 369 O GLU A 26 41.026 -7.029 -9.510 1.00 0.00 O ATOM 370 CB GLU A 26 41.763 -6.397 -12.647 1.00 0.00 C ATOM 371 CG GLU A 26 42.802 -6.561 -13.758 1.00 0.00 C ATOM 372 CD GLU A 26 42.097 -6.676 -15.110 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.882 -6.564 -15.134 1.00 0.00 O ATOM 374 OE2 GLU A 26 42.784 -6.872 -16.097 1.00 0.00 O ATOM 0 H GLU A 26 42.576 -8.435 -10.846 1.00 0.00 H new ATOM 0 HA GLU A 26 43.201 -5.532 -11.295 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.057 -7.227 -12.667 1.00 0.00 H new ATOM 0 HB3 GLU A 26 41.187 -5.485 -12.803 1.00 0.00 H new ATOM 0 HG2 GLU A 26 43.481 -5.709 -13.763 1.00 0.00 H new ATOM 0 HG3 GLU A 26 43.407 -7.449 -13.576 1.00 0.00 H new ATOM 381 N LEU A 27 41.055 -4.878 -10.026 1.00 0.00 N ATOM 382 CA LEU A 27 40.058 -4.536 -8.966 1.00 0.00 C ATOM 383 C LEU A 27 38.687 -4.351 -9.587 1.00 0.00 C ATOM 384 O LEU A 27 38.505 -3.581 -10.511 1.00 0.00 O ATOM 385 CB LEU A 27 40.487 -3.241 -8.277 1.00 0.00 C ATOM 386 CG LEU A 27 41.768 -3.490 -7.472 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.346 -2.151 -7.006 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.458 -4.373 -6.246 1.00 0.00 C ATOM 0 H LEU A 27 41.382 -4.085 -10.578 1.00 0.00 H new ATOM 0 HA LEU A 27 40.010 -5.345 -8.237 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.657 -2.461 -9.019 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.694 -2.887 -7.618 1.00 0.00 H new ATOM 0 HG LEU A 27 42.494 -4.001 -8.104 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.257 -2.327 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.577 -1.533 -7.873 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.617 -1.638 -6.379 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.374 -4.545 -5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 27 40.728 -3.871 -5.611 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.053 -5.329 -6.579 1.00 0.00 H new ATOM 400 N ILE A 28 37.719 -5.062 -9.070 1.00 0.00 N ATOM 401 CA ILE A 28 36.324 -4.963 -9.601 1.00 0.00 C ATOM 402 C ILE A 28 35.442 -4.236 -8.594 1.00 0.00 C ATOM 403 O ILE A 28 35.379 -4.585 -7.426 1.00 0.00 O ATOM 404 CB ILE A 28 35.780 -6.367 -9.842 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.650 -7.074 -10.886 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.347 -6.262 -10.359 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.267 -8.553 -10.954 1.00 0.00 C ATOM 0 H ILE A 28 37.835 -5.714 -8.294 1.00 0.00 H new ATOM 0 HA ILE A 28 36.328 -4.406 -10.538 1.00 0.00 H new ATOM 0 HB ILE A 28 35.795 -6.936 -8.913 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.516 -6.608 -11.862 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.704 -6.972 -10.626 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.949 -7.262 -10.534 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.730 -5.751 -9.620 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.337 -5.699 -11.292 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.886 -9.055 -11.697 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.424 -9.015 -9.979 1.00 0.00 H new ATOM 0 HD13 ILE A 28 35.218 -8.645 -11.235 1.00 0.00 H new ATOM 419 N CYS A 29 34.763 -3.219 -9.050 1.00 0.00 N ATOM 420 CA CYS A 29 33.876 -2.430 -8.150 1.00 0.00 C ATOM 421 C CYS A 29 32.686 -3.283 -7.733 1.00 0.00 C ATOM 422 O CYS A 29 31.915 -3.733 -8.557 1.00 0.00 O ATOM 423 CB CYS A 29 33.398 -1.179 -8.899 1.00 0.00 C ATOM 424 SG CYS A 29 33.055 0.132 -7.716 1.00 0.00 S ATOM 0 H CYS A 29 34.786 -2.898 -10.018 1.00 0.00 H new ATOM 0 HA CYS A 29 34.421 -2.130 -7.255 1.00 0.00 H new ATOM 0 HB2 CYS A 29 34.159 -0.854 -9.608 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.502 -1.407 -9.475 1.00 0.00 H new ATOM 0 HG CYS A 29 33.670 -0.120 -6.599 1.00 0.00 H new ATOM 429 N THR A 30 32.533 -3.507 -6.450 1.00 0.00 N ATOM 430 CA THR A 30 31.394 -4.339 -5.967 1.00 0.00 C ATOM 431 C THR A 30 30.342 -3.445 -5.329 1.00 0.00 C ATOM 432 O THR A 30 30.553 -2.855 -4.293 1.00 0.00 O ATOM 433 CB THR A 30 31.923 -5.334 -4.938 1.00 0.00 C ATOM 434 OG1 THR A 30 33.042 -6.018 -5.486 1.00 0.00 O ATOM 435 CG2 THR A 30 30.828 -6.340 -4.604 1.00 0.00 C ATOM 0 H THR A 30 33.148 -3.149 -5.720 1.00 0.00 H new ATOM 0 HA THR A 30 30.940 -4.874 -6.801 1.00 0.00 H new ATOM 0 HB THR A 30 32.222 -4.807 -4.032 1.00 0.00 H new ATOM 0 HG1 THR A 30 32.737 -6.826 -5.949 1.00 0.00 H new ATOM 0 HG21 THR A 30 31.201 -7.053 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.965 -5.815 -4.195 1.00 0.00 H new ATOM 0 HG23 THR A 30 30.534 -6.872 -5.509 1.00 0.00 H new ATOM 443 N GLY A 31 29.199 -3.360 -5.945 1.00 0.00 N ATOM 444 CA GLY A 31 28.099 -2.518 -5.390 1.00 0.00 C ATOM 445 C GLY A 31 26.829 -2.695 -6.221 1.00 0.00 C ATOM 446 O GLY A 31 26.838 -3.273 -7.290 1.00 0.00 O ATOM 0 H GLY A 31 28.975 -3.840 -6.816 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.906 -2.796 -4.354 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.399 -1.470 -5.389 1.00 0.00 H new ATOM 450 N GLN A 32 25.738 -2.190 -5.726 1.00 0.00 N ATOM 451 CA GLN A 32 24.442 -2.305 -6.454 1.00 0.00 C ATOM 452 C GLN A 32 24.509 -1.489 -7.741 1.00 0.00 C ATOM 453 O GLN A 32 24.193 -1.972 -8.808 1.00 0.00 O ATOM 454 CB GLN A 32 23.321 -1.748 -5.570 1.00 0.00 C ATOM 455 CG GLN A 32 23.213 -2.579 -4.291 1.00 0.00 C ATOM 456 CD GLN A 32 22.769 -4.000 -4.641 1.00 0.00 C ATOM 457 OE1 GLN A 32 21.808 -4.189 -5.359 1.00 0.00 O ATOM 458 NE2 GLN A 32 23.433 -5.015 -4.161 1.00 0.00 N ATOM 0 H GLN A 32 25.686 -1.695 -4.836 1.00 0.00 H new ATOM 0 HA GLN A 32 24.247 -3.351 -6.691 1.00 0.00 H new ATOM 0 HB2 GLN A 32 23.524 -0.706 -5.322 1.00 0.00 H new ATOM 0 HB3 GLN A 32 22.374 -1.769 -6.110 1.00 0.00 H new ATOM 0 HG2 GLN A 32 24.175 -2.603 -3.778 1.00 0.00 H new ATOM 0 HG3 GLN A 32 22.498 -2.122 -3.607 1.00 0.00 H new ATOM 0 HE21 GLN A 32 24.240 -4.857 -3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 32 23.145 -5.967 -4.389 1.00 0.00 H new ATOM 467 N ASP A 33 24.916 -0.255 -7.647 1.00 0.00 N ATOM 468 CA ASP A 33 25.007 0.611 -8.863 1.00 0.00 C ATOM 469 C ASP A 33 26.443 0.588 -9.383 1.00 0.00 C ATOM 470 O ASP A 33 26.767 1.219 -10.367 1.00 0.00 O ATOM 471 CB ASP A 33 24.621 2.047 -8.490 1.00 0.00 C ATOM 472 CG ASP A 33 23.137 2.094 -8.121 1.00 0.00 C ATOM 473 OD1 ASP A 33 22.450 1.120 -8.384 1.00 0.00 O ATOM 474 OD2 ASP A 33 22.712 3.101 -7.580 1.00 0.00 O ATOM 0 H ASP A 33 25.192 0.197 -6.776 1.00 0.00 H new ATOM 0 HA ASP A 33 24.331 0.242 -9.634 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.227 2.392 -7.652 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.821 2.718 -9.326 1.00 0.00 H new ATOM 479 N CYS A 34 27.304 -0.130 -8.720 1.00 0.00 N ATOM 480 CA CYS A 34 28.728 -0.195 -9.161 1.00 0.00 C ATOM 481 C CYS A 34 28.882 -1.206 -10.291 1.00 0.00 C ATOM 482 O CYS A 34 27.921 -1.715 -10.826 1.00 0.00 O ATOM 483 CB CYS A 34 29.601 -0.631 -7.983 1.00 0.00 C ATOM 484 SG CYS A 34 29.585 0.652 -6.707 1.00 0.00 S ATOM 0 H CYS A 34 27.084 -0.678 -7.888 1.00 0.00 H new ATOM 0 HA CYS A 34 29.035 0.789 -9.514 1.00 0.00 H new ATOM 0 HB2 CYS A 34 29.232 -1.571 -7.572 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.622 -0.810 -8.321 1.00 0.00 H new ATOM 0 HG CYS A 34 30.798 0.867 -6.293 1.00 0.00 H new ATOM 489 N GLY A 35 30.097 -1.494 -10.657 1.00 0.00 N ATOM 490 CA GLY A 35 30.354 -2.472 -11.759 1.00 0.00 C ATOM 491 C GLY A 35 31.644 -2.076 -12.483 1.00 0.00 C ATOM 492 O GLY A 35 32.144 -2.799 -13.317 1.00 0.00 O ATOM 0 H GLY A 35 30.935 -1.092 -10.238 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.443 -3.480 -11.355 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.517 -2.481 -12.458 1.00 0.00 H new ATOM 496 N LEU A 36 32.175 -0.927 -12.177 1.00 0.00 N ATOM 497 CA LEU A 36 33.422 -0.460 -12.853 1.00 0.00 C ATOM 498 C LEU A 36 34.594 -1.359 -12.489 1.00 0.00 C ATOM 499 O LEU A 36 34.570 -2.087 -11.511 1.00 0.00 O ATOM 500 CB LEU A 36 33.735 0.973 -12.412 1.00 0.00 C ATOM 501 CG LEU A 36 32.522 1.869 -12.681 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.828 3.293 -12.209 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.208 1.879 -14.186 1.00 0.00 C ATOM 0 H LEU A 36 31.797 -0.284 -11.482 1.00 0.00 H new ATOM 0 HA LEU A 36 33.268 -0.495 -13.932 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.986 0.991 -11.351 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.604 1.349 -12.952 1.00 0.00 H new ATOM 0 HG LEU A 36 31.659 1.484 -12.138 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.966 3.933 -12.399 1.00 0.00 H new ATOM 0 HD12 LEU A 36 33.044 3.284 -11.141 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.692 3.678 -12.750 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.345 2.517 -14.373 1.00 0.00 H new ATOM 0 HD22 LEU A 36 33.068 2.262 -14.735 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.988 0.865 -14.519 1.00 0.00 H new ATOM 515 N ALA A 37 35.624 -1.315 -13.288 1.00 0.00 N ATOM 516 CA ALA A 37 36.828 -2.161 -13.025 1.00 0.00 C ATOM 517 C ALA A 37 38.079 -1.305 -13.129 1.00 0.00 C ATOM 518 O ALA A 37 38.209 -0.464 -14.009 1.00 0.00 O ATOM 519 CB ALA A 37 36.892 -3.286 -14.052 1.00 0.00 C ATOM 0 H ALA A 37 35.686 -0.726 -14.118 1.00 0.00 H new ATOM 0 HA ALA A 37 36.763 -2.588 -12.024 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.770 -3.903 -13.861 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.994 -3.899 -13.977 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.958 -2.861 -15.054 1.00 0.00 H new ATOM 525 N TYR A 38 39.005 -1.521 -12.227 1.00 0.00 N ATOM 526 CA TYR A 38 40.277 -0.742 -12.232 1.00 0.00 C ATOM 527 C TYR A 38 41.476 -1.715 -12.288 1.00 0.00 C ATOM 528 O TYR A 38 41.602 -2.604 -11.450 1.00 0.00 O ATOM 529 CB TYR A 38 40.369 0.109 -10.967 1.00 0.00 C ATOM 530 CG TYR A 38 39.002 0.647 -10.634 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.564 1.847 -11.207 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.170 -0.057 -9.757 1.00 0.00 C ATOM 533 CE1 TYR A 38 37.295 2.348 -10.893 1.00 0.00 C ATOM 534 CE2 TYR A 38 36.902 0.445 -9.443 1.00 0.00 C ATOM 535 CZ TYR A 38 36.463 1.645 -10.014 1.00 0.00 C ATOM 536 OH TYR A 38 35.213 2.140 -9.704 1.00 0.00 O ATOM 0 H TYR A 38 38.930 -2.212 -11.480 1.00 0.00 H new ATOM 0 HA TYR A 38 40.295 -0.089 -13.105 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.750 -0.489 -10.139 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.070 0.930 -11.116 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.204 2.385 -11.890 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.506 -0.987 -9.323 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.958 3.277 -11.329 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.262 -0.094 -8.760 1.00 0.00 H new ATOM 0 HH TYR A 38 34.729 1.487 -9.157 1.00 0.00 H new ATOM 546 N PRO A 39 42.355 -1.555 -13.257 1.00 0.00 N ATOM 547 CA PRO A 39 43.553 -2.423 -13.397 1.00 0.00 C ATOM 548 C PRO A 39 44.663 -2.042 -12.421 1.00 0.00 C ATOM 549 O PRO A 39 44.645 -0.983 -11.818 1.00 0.00 O ATOM 550 CB PRO A 39 43.997 -2.195 -14.844 1.00 0.00 C ATOM 551 CG PRO A 39 43.559 -0.801 -15.163 1.00 0.00 C ATOM 552 CD PRO A 39 42.308 -0.539 -14.328 1.00 0.00 C ATOM 0 HA PRO A 39 43.329 -3.466 -13.172 1.00 0.00 H new ATOM 0 HB2 PRO A 39 45.076 -2.304 -14.948 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.537 -2.918 -15.518 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.343 -0.083 -14.923 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.345 -0.695 -16.227 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.310 0.471 -13.917 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.403 -0.637 -14.928 1.00 0.00 H new ATOM 560 N VAL A 40 45.632 -2.903 -12.272 1.00 0.00 N ATOM 561 CA VAL A 40 46.770 -2.622 -11.345 1.00 0.00 C ATOM 562 C VAL A 40 48.055 -2.474 -12.150 1.00 0.00 C ATOM 563 O VAL A 40 48.381 -3.294 -12.982 1.00 0.00 O ATOM 564 CB VAL A 40 46.916 -3.773 -10.352 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.221 -3.604 -9.566 1.00 0.00 C ATOM 566 CG2 VAL A 40 45.731 -3.750 -9.387 1.00 0.00 C ATOM 0 H VAL A 40 45.686 -3.799 -12.757 1.00 0.00 H new ATOM 0 HA VAL A 40 46.576 -1.698 -10.800 1.00 0.00 H new ATOM 0 HB VAL A 40 46.937 -4.723 -10.886 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.327 -4.425 -8.856 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.065 -3.609 -10.256 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.200 -2.658 -9.026 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.827 -4.569 -8.674 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.717 -2.801 -8.851 1.00 0.00 H new ATOM 0 HG23 VAL A 40 44.803 -3.864 -9.947 1.00 0.00 H new ATOM 576 N ARG A 41 48.787 -1.428 -11.887 1.00 0.00 N ATOM 577 CA ARG A 41 50.074 -1.190 -12.611 1.00 0.00 C ATOM 578 C ARG A 41 51.230 -1.178 -11.617 1.00 0.00 C ATOM 579 O ARG A 41 51.283 -0.380 -10.706 1.00 0.00 O ATOM 580 CB ARG A 41 50.002 0.154 -13.335 1.00 0.00 C ATOM 581 CG ARG A 41 51.281 0.365 -14.140 1.00 0.00 C ATOM 582 CD ARG A 41 51.187 1.687 -14.900 1.00 0.00 C ATOM 583 NE ARG A 41 52.385 1.837 -15.785 1.00 0.00 N ATOM 584 CZ ARG A 41 52.374 1.360 -17.002 1.00 0.00 C ATOM 585 NH1 ARG A 41 51.320 0.740 -17.464 1.00 0.00 N ATOM 586 NH2 ARG A 41 53.424 1.507 -17.761 1.00 0.00 N ATOM 0 H ARG A 41 48.549 -0.718 -11.194 1.00 0.00 H new ATOM 0 HA ARG A 41 50.238 -1.987 -13.336 1.00 0.00 H new ATOM 0 HB2 ARG A 41 49.135 0.178 -13.996 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.876 0.962 -12.614 1.00 0.00 H new ATOM 0 HG2 ARG A 41 52.145 0.375 -13.476 1.00 0.00 H new ATOM 0 HG3 ARG A 41 51.425 -0.460 -14.838 1.00 0.00 H new ATOM 0 HD2 ARG A 41 50.275 1.712 -15.496 1.00 0.00 H new ATOM 0 HD3 ARG A 41 51.133 2.520 -14.199 1.00 0.00 H new ATOM 0 HE ARG A 41 53.216 2.315 -15.436 1.00 0.00 H new ATOM 0 HH11 ARG A 41 50.496 0.625 -16.873 1.00 0.00 H new ATOM 0 HH12 ARG A 41 51.321 0.371 -18.415 1.00 0.00 H new ATOM 0 HH21 ARG A 41 54.247 1.992 -17.404 1.00 0.00 H new ATOM 0 HH22 ARG A 41 53.422 1.137 -18.712 1.00 0.00 H new ATOM 600 N ASP A 42 52.157 -2.070 -11.803 1.00 0.00 N ATOM 601 CA ASP A 42 53.339 -2.149 -10.903 1.00 0.00 C ATOM 602 C ASP A 42 52.879 -2.338 -9.462 1.00 0.00 C ATOM 603 O ASP A 42 53.504 -1.870 -8.530 1.00 0.00 O ATOM 604 CB ASP A 42 54.176 -0.873 -11.040 1.00 0.00 C ATOM 605 CG ASP A 42 54.900 -0.880 -12.390 1.00 0.00 C ATOM 606 OD1 ASP A 42 54.943 -1.927 -13.016 1.00 0.00 O ATOM 607 OD2 ASP A 42 55.395 0.165 -12.776 1.00 0.00 O ATOM 0 H ASP A 42 52.147 -2.761 -12.554 1.00 0.00 H new ATOM 0 HA ASP A 42 53.955 -3.003 -11.184 1.00 0.00 H new ATOM 0 HB2 ASP A 42 53.535 0.005 -10.964 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.900 -0.811 -10.227 1.00 0.00 H new ATOM 612 N GLY A 43 51.797 -3.036 -9.280 1.00 0.00 N ATOM 613 CA GLY A 43 51.276 -3.291 -7.908 1.00 0.00 C ATOM 614 C GLY A 43 50.486 -2.080 -7.440 1.00 0.00 C ATOM 615 O GLY A 43 49.930 -2.072 -6.358 1.00 0.00 O ATOM 0 H GLY A 43 51.243 -3.447 -10.032 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.641 -4.177 -7.906 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.101 -3.488 -7.224 1.00 0.00 H new ATOM 619 N ILE A 44 50.433 -1.049 -8.244 1.00 0.00 N ATOM 620 CA ILE A 44 49.693 0.178 -7.849 1.00 0.00 C ATOM 621 C ILE A 44 48.313 0.185 -8.521 1.00 0.00 C ATOM 622 O ILE A 44 48.207 0.113 -9.733 1.00 0.00 O ATOM 623 CB ILE A 44 50.473 1.413 -8.288 1.00 0.00 C ATOM 624 CG1 ILE A 44 51.942 1.247 -7.886 1.00 0.00 C ATOM 625 CG2 ILE A 44 49.891 2.650 -7.596 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.042 0.867 -6.398 1.00 0.00 C ATOM 0 H ILE A 44 50.875 -1.008 -9.162 1.00 0.00 H new ATOM 0 HA ILE A 44 49.573 0.190 -6.766 1.00 0.00 H new ATOM 0 HB ILE A 44 50.400 1.532 -9.369 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.410 0.477 -8.499 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.485 2.174 -8.070 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.446 3.535 -7.907 1.00 0.00 H new ATOM 0 HG22 ILE A 44 48.843 2.762 -7.873 1.00 0.00 H new ATOM 0 HG23 ILE A 44 49.970 2.533 -6.515 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.090 0.751 -6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 44 51.591 1.652 -5.791 1.00 0.00 H new ATOM 0 HD13 ILE A 44 51.516 -0.072 -6.226 1.00 0.00 H new ATOM 638 N PRO A 45 47.255 0.266 -7.741 1.00 0.00 N ATOM 639 CA PRO A 45 45.866 0.277 -8.271 1.00 0.00 C ATOM 640 C PRO A 45 45.475 1.621 -8.879 1.00 0.00 C ATOM 641 O PRO A 45 45.872 2.669 -8.411 1.00 0.00 O ATOM 642 CB PRO A 45 45.019 -0.045 -7.037 1.00 0.00 C ATOM 643 CG PRO A 45 45.800 0.490 -5.882 1.00 0.00 C ATOM 644 CD PRO A 45 47.266 0.357 -6.265 1.00 0.00 C ATOM 0 HA PRO A 45 45.733 -0.432 -9.088 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.036 0.423 -7.100 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.855 -1.118 -6.940 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.542 1.531 -5.686 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.583 -0.070 -4.972 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.845 1.215 -5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 45 47.715 -0.529 -5.816 1.00 0.00 H new ATOM 652 N VAL A 46 44.688 1.587 -9.916 1.00 0.00 N ATOM 653 CA VAL A 46 44.250 2.853 -10.570 1.00 0.00 C ATOM 654 C VAL A 46 42.976 3.354 -9.899 1.00 0.00 C ATOM 655 O VAL A 46 42.010 2.637 -9.755 1.00 0.00 O ATOM 656 CB VAL A 46 43.978 2.590 -12.050 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.402 3.852 -12.692 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.291 2.219 -12.741 1.00 0.00 C ATOM 0 H VAL A 46 44.327 0.733 -10.342 1.00 0.00 H new ATOM 0 HA VAL A 46 45.032 3.606 -10.472 1.00 0.00 H new ATOM 0 HB VAL A 46 43.264 1.773 -12.155 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.207 3.666 -13.748 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.471 4.122 -12.193 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.116 4.669 -12.593 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.105 2.030 -13.798 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.001 3.040 -12.639 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.705 1.322 -12.279 1.00 0.00 H new ATOM 668 N LEU A 47 42.979 4.591 -9.491 1.00 0.00 N ATOM 669 CA LEU A 47 41.782 5.191 -8.820 1.00 0.00 C ATOM 670 C LEU A 47 41.271 6.358 -9.656 1.00 0.00 C ATOM 671 O LEU A 47 40.640 7.259 -9.151 1.00 0.00 O ATOM 672 CB LEU A 47 42.185 5.682 -7.430 1.00 0.00 C ATOM 673 CG LEU A 47 42.861 4.536 -6.665 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.302 5.035 -5.286 1.00 0.00 C ATOM 675 CD2 LEU A 47 41.872 3.370 -6.498 1.00 0.00 C ATOM 0 H LEU A 47 43.771 5.226 -9.594 1.00 0.00 H new ATOM 0 HA LEU A 47 40.992 4.446 -8.725 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.865 6.530 -7.514 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.307 6.030 -6.886 1.00 0.00 H new ATOM 0 HG LEU A 47 43.731 4.192 -7.224 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.782 4.222 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 47 44.007 5.858 -5.405 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.431 5.380 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.355 2.558 -5.954 1.00 0.00 H new ATOM 0 HD22 LEU A 47 40.999 3.710 -5.941 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.560 3.014 -7.480 1.00 0.00 H new ATOM 687 N LEU A 48 41.538 6.345 -10.935 1.00 0.00 N ATOM 688 CA LEU A 48 41.062 7.458 -11.819 1.00 0.00 C ATOM 689 C LEU A 48 39.804 7.015 -12.563 1.00 0.00 C ATOM 690 O LEU A 48 39.741 5.957 -13.163 1.00 0.00 O ATOM 691 CB LEU A 48 42.165 7.822 -12.823 1.00 0.00 C ATOM 692 CG LEU A 48 43.210 8.712 -12.142 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.010 7.891 -11.128 1.00 0.00 C ATOM 694 CD2 LEU A 48 44.154 9.287 -13.195 1.00 0.00 C ATOM 0 H LEU A 48 42.066 5.612 -11.410 1.00 0.00 H new ATOM 0 HA LEU A 48 40.829 8.333 -11.213 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.637 6.916 -13.204 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.734 8.341 -13.679 1.00 0.00 H new ATOM 0 HG LEU A 48 42.705 9.527 -11.623 1.00 0.00 H new ATOM 0 HD11 LEU A 48 44.751 8.529 -10.647 1.00 0.00 H new ATOM 0 HD12 LEU A 48 43.335 7.487 -10.374 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.514 7.071 -11.640 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.897 9.920 -12.710 1.00 0.00 H new ATOM 0 HD22 LEU A 48 44.656 8.473 -13.717 1.00 0.00 H new ATOM 0 HD23 LEU A 48 43.584 9.880 -13.910 1.00 0.00 H new ATOM 706 N VAL A 49 38.802 7.836 -12.520 1.00 0.00 N ATOM 707 CA VAL A 49 37.518 7.516 -13.200 1.00 0.00 C ATOM 708 C VAL A 49 37.738 7.455 -14.710 1.00 0.00 C ATOM 709 O VAL A 49 37.213 6.597 -15.390 1.00 0.00 O ATOM 710 CB VAL A 49 36.491 8.604 -12.883 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.214 8.344 -13.685 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.167 8.576 -11.387 1.00 0.00 C ATOM 0 H VAL A 49 38.815 8.733 -12.034 1.00 0.00 H new ATOM 0 HA VAL A 49 37.153 6.552 -12.847 1.00 0.00 H new ATOM 0 HB VAL A 49 36.897 9.580 -13.150 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.480 9.118 -13.461 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.444 8.359 -14.750 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.807 7.369 -13.416 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.435 9.351 -11.159 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.758 7.601 -11.121 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.077 8.756 -10.814 1.00 0.00 H new ATOM 722 N ASP A 50 38.491 8.374 -15.238 1.00 0.00 N ATOM 723 CA ASP A 50 38.737 8.396 -16.708 1.00 0.00 C ATOM 724 C ASP A 50 39.455 7.117 -17.128 1.00 0.00 C ATOM 725 O ASP A 50 39.196 6.568 -18.178 1.00 0.00 O ATOM 726 CB ASP A 50 39.619 9.603 -17.058 1.00 0.00 C ATOM 727 CG ASP A 50 38.801 10.890 -16.944 1.00 0.00 C ATOM 728 OD1 ASP A 50 37.588 10.795 -16.867 1.00 0.00 O ATOM 729 OD2 ASP A 50 39.404 11.952 -16.937 1.00 0.00 O ATOM 0 H ASP A 50 38.951 9.118 -14.713 1.00 0.00 H new ATOM 0 HA ASP A 50 37.784 8.469 -17.231 1.00 0.00 H new ATOM 0 HB2 ASP A 50 40.477 9.645 -16.387 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.011 9.498 -18.070 1.00 0.00 H new ATOM 734 N GLU A 51 40.365 6.646 -16.323 1.00 0.00 N ATOM 735 CA GLU A 51 41.116 5.406 -16.684 1.00 0.00 C ATOM 736 C GLU A 51 40.316 4.185 -16.228 1.00 0.00 C ATOM 737 O GLU A 51 40.654 3.061 -16.540 1.00 0.00 O ATOM 738 CB GLU A 51 42.473 5.417 -15.974 1.00 0.00 C ATOM 739 CG GLU A 51 43.271 6.642 -16.428 1.00 0.00 C ATOM 740 CD GLU A 51 44.653 6.636 -15.770 1.00 0.00 C ATOM 741 OE1 GLU A 51 44.943 5.695 -15.051 1.00 0.00 O ATOM 742 OE2 GLU A 51 45.398 7.575 -15.999 1.00 0.00 O ATOM 0 H GLU A 51 40.623 7.064 -15.429 1.00 0.00 H new ATOM 0 HA GLU A 51 41.266 5.364 -17.763 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.331 5.441 -14.894 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.024 4.505 -16.203 1.00 0.00 H new ATOM 0 HG2 GLU A 51 43.375 6.637 -17.513 1.00 0.00 H new ATOM 0 HG3 GLU A 51 42.736 7.554 -16.163 1.00 0.00 H new ATOM 749 N ALA A 52 39.261 4.401 -15.496 1.00 0.00 N ATOM 750 CA ALA A 52 38.431 3.256 -15.012 1.00 0.00 C ATOM 751 C ALA A 52 37.808 2.529 -16.195 1.00 0.00 C ATOM 752 O ALA A 52 37.475 3.118 -17.203 1.00 0.00 O ATOM 753 CB ALA A 52 37.325 3.778 -14.095 1.00 0.00 C ATOM 0 H ALA A 52 38.933 5.323 -15.209 1.00 0.00 H new ATOM 0 HA ALA A 52 39.066 2.563 -14.461 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.720 2.943 -13.742 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.771 4.289 -13.242 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.694 4.475 -14.646 1.00 0.00 H new ATOM 759 N ARG A 53 37.658 1.238 -16.074 1.00 0.00 N ATOM 760 CA ARG A 53 37.071 0.427 -17.186 1.00 0.00 C ATOM 761 C ARG A 53 35.618 0.094 -16.877 1.00 0.00 C ATOM 762 O ARG A 53 35.256 -0.218 -15.754 1.00 0.00 O ATOM 763 CB ARG A 53 37.868 -0.866 -17.338 1.00 0.00 C ATOM 764 CG ARG A 53 39.273 -0.535 -17.850 1.00 0.00 C ATOM 765 CD ARG A 53 40.115 -1.814 -17.915 1.00 0.00 C ATOM 766 NE ARG A 53 40.408 -2.287 -16.527 1.00 0.00 N ATOM 767 CZ ARG A 53 41.061 -3.402 -16.336 1.00 0.00 C ATOM 768 NH1 ARG A 53 41.464 -4.118 -17.354 1.00 0.00 N ATOM 769 NH2 ARG A 53 41.312 -3.801 -15.120 1.00 0.00 N ATOM 0 H ARG A 53 37.919 0.703 -15.246 1.00 0.00 H new ATOM 0 HA ARG A 53 37.115 1.000 -18.112 1.00 0.00 H new ATOM 0 HB2 ARG A 53 37.930 -1.384 -16.381 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.364 -1.538 -18.032 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.212 -0.078 -18.838 1.00 0.00 H new ATOM 0 HG3 ARG A 53 39.749 0.192 -17.191 1.00 0.00 H new ATOM 0 HD2 ARG A 53 39.581 -2.586 -18.469 1.00 0.00 H new ATOM 0 HD3 ARG A 53 41.045 -1.623 -18.450 1.00 0.00 H new ATOM 0 HE ARG A 53 40.097 -1.737 -15.726 1.00 0.00 H new ATOM 0 HH11 ARG A 53 41.269 -3.807 -18.306 1.00 0.00 H new ATOM 0 HH12 ARG A 53 41.973 -4.987 -17.196 1.00 0.00 H new ATOM 0 HH21 ARG A 53 40.999 -3.243 -14.325 1.00 0.00 H new ATOM 0 HH22 ARG A 53 41.821 -4.671 -14.964 1.00 0.00 H new ATOM 783 N ARG A 54 34.786 0.167 -17.878 1.00 0.00 N ATOM 784 CA ARG A 54 33.341 -0.130 -17.692 1.00 0.00 C ATOM 785 C ARG A 54 33.094 -1.625 -17.925 1.00 0.00 C ATOM 786 O ARG A 54 33.806 -2.272 -18.670 1.00 0.00 O ATOM 787 CB ARG A 54 32.519 0.690 -18.698 1.00 0.00 C ATOM 788 CG ARG A 54 32.312 2.102 -18.153 1.00 0.00 C ATOM 789 CD ARG A 54 31.710 2.983 -19.249 1.00 0.00 C ATOM 790 NE ARG A 54 31.295 4.292 -18.661 1.00 0.00 N ATOM 791 CZ ARG A 54 31.096 5.326 -19.435 1.00 0.00 C ATOM 792 NH1 ARG A 54 31.262 5.227 -20.728 1.00 0.00 N ATOM 793 NH2 ARG A 54 30.729 6.462 -18.912 1.00 0.00 N ATOM 0 H ARG A 54 35.051 0.423 -18.829 1.00 0.00 H new ATOM 0 HA ARG A 54 33.041 0.133 -16.678 1.00 0.00 H new ATOM 0 HB2 ARG A 54 33.034 0.731 -19.658 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.556 0.211 -18.873 1.00 0.00 H new ATOM 0 HG2 ARG A 54 31.651 2.077 -17.287 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.262 2.518 -17.817 1.00 0.00 H new ATOM 0 HD2 ARG A 54 32.439 3.143 -20.043 1.00 0.00 H new ATOM 0 HD3 ARG A 54 30.851 2.486 -19.700 1.00 0.00 H new ATOM 0 HE ARG A 54 31.167 4.379 -17.653 1.00 0.00 H new ATOM 0 HH11 ARG A 54 31.549 4.338 -21.139 1.00 0.00 H new ATOM 0 HH12 ARG A 54 31.105 6.038 -21.326 1.00 0.00 H new ATOM 0 HH21 ARG A 54 30.599 6.541 -17.903 1.00 0.00 H new ATOM 0 HH22 ARG A 54 30.572 7.272 -19.511 1.00 0.00 H new ATOM 807 N PRO A 55 32.086 -2.166 -17.291 1.00 0.00 N ATOM 808 CA PRO A 55 31.736 -3.608 -17.425 1.00 0.00 C ATOM 809 C PRO A 55 31.310 -3.982 -18.845 1.00 0.00 C ATOM 810 O PRO A 55 30.683 -3.212 -19.543 1.00 0.00 O ATOM 811 CB PRO A 55 30.579 -3.806 -16.425 1.00 0.00 C ATOM 812 CG PRO A 55 30.012 -2.439 -16.198 1.00 0.00 C ATOM 813 CD PRO A 55 31.166 -1.463 -16.380 1.00 0.00 C ATOM 0 HA PRO A 55 32.593 -4.250 -17.220 1.00 0.00 H new ATOM 0 HB2 PRO A 55 29.824 -4.483 -16.826 1.00 0.00 H new ATOM 0 HB3 PRO A 55 30.936 -4.243 -15.493 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.209 -2.229 -16.905 1.00 0.00 H new ATOM 0 HG3 PRO A 55 29.586 -2.356 -15.198 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.827 -0.519 -16.806 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.646 -1.230 -15.429 1.00 0.00 H new