USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 460 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 41 LYS NZ :NH3+ -169:sc= -0.15 (180deg=-0.283) USER MOD Set 1.2: A 50 ASN : amide:sc= -6.51! C(o=-6.7!,f=-9.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= -3.29! (180deg=-6.16!) USER MOD Single : A 33 LYS NZ :NH3+ -139:sc= -0.0816 (180deg=-1.93!) USER MOD Single : A 35 LYS NZ :NH3+ -111:sc= -3.32! (180deg=-4.1!) USER MOD Single : A 38 TYR OH : rot 30:sc= -0.0134 USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= -0.0162 (180deg=-0.182) USER MOD Single : A 46 SER OG : rot 180:sc=-0.00302 USER MOD Single : A 51 THR OG1 : rot 68:sc= 0.114 USER MOD Single : A 57 ASN : amide:sc= -4.14! C(o=-4.1!,f=-1.9!) USER MOD Single : A 60 CYS SG : rot 53:sc= -2.56 USER MOD Single : A 69 GLN : amide:sc= -0.666 K(o=-0.67,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -0.594 X(o=-0.59,f=-0.74) USER MOD Single : B 5 GLN : amide:sc= -5.55! C(o=-5.5!,f=-4.2!) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.733 -6.932 0.656 1.00 0.00 N ATOM 180 CA GLU A 19 -9.909 -8.132 0.547 1.00 0.00 C ATOM 181 C GLU A 19 -8.439 -7.819 0.813 1.00 0.00 C ATOM 182 O GLU A 19 -7.936 -6.766 0.423 1.00 0.00 O ATOM 183 CB GLU A 19 -10.061 -8.751 -0.844 1.00 0.00 C ATOM 184 CG GLU A 19 -9.246 -10.019 -1.041 1.00 0.00 C ATOM 185 CD GLU A 19 -9.407 -10.604 -2.430 1.00 0.00 C ATOM 186 OE1 GLU A 19 -10.549 -10.946 -2.802 1.00 0.00 O ATOM 187 OE2 GLU A 19 -8.390 -10.721 -3.146 1.00 0.00 O ATOM 0 HA GLU A 19 -10.250 -8.842 1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.113 -8.975 -1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.762 -8.018 -1.593 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.193 -9.801 -0.862 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.549 -10.760 -0.301 1.00 0.00 H new ATOM 194 N GLU A 20 -7.758 -8.745 1.482 1.00 0.00 N ATOM 195 CA GLU A 20 -6.343 -8.581 1.804 1.00 0.00 C ATOM 196 C GLU A 20 -5.444 -8.966 0.628 1.00 0.00 C ATOM 197 O GLU A 20 -4.873 -10.055 0.600 1.00 0.00 O ATOM 198 CB GLU A 20 -5.972 -9.400 3.047 1.00 0.00 C ATOM 199 CG GLU A 20 -6.766 -10.692 3.216 1.00 0.00 C ATOM 200 CD GLU A 20 -6.606 -11.658 2.056 1.00 0.00 C ATOM 201 OE1 GLU A 20 -7.083 -11.343 0.945 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.001 -12.732 2.258 1.00 0.00 O ATOM 0 H GLU A 20 -8.165 -9.620 1.813 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.179 -7.524 2.015 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.911 -9.644 3.002 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.119 -8.780 3.932 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.450 -11.185 4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.822 -10.448 3.332 1.00 0.00 H new ATOM 209 N TYR A 21 -5.313 -8.061 -0.339 1.00 0.00 N ATOM 210 CA TYR A 21 -4.474 -8.314 -1.509 1.00 0.00 C ATOM 211 C TYR A 21 -3.028 -8.558 -1.090 1.00 0.00 C ATOM 212 O TYR A 21 -2.521 -7.911 -0.176 1.00 0.00 O ATOM 213 CB TYR A 21 -4.537 -7.136 -2.490 1.00 0.00 C ATOM 214 CG TYR A 21 -5.885 -6.949 -3.152 1.00 0.00 C ATOM 215 CD1 TYR A 21 -7.022 -6.676 -2.402 1.00 0.00 C ATOM 216 CD2 TYR A 21 -6.017 -7.036 -4.532 1.00 0.00 C ATOM 217 CE1 TYR A 21 -8.252 -6.498 -3.007 1.00 0.00 C ATOM 218 CE2 TYR A 21 -7.242 -6.859 -5.145 1.00 0.00 C ATOM 219 CZ TYR A 21 -8.357 -6.591 -4.379 1.00 0.00 C ATOM 220 OH TYR A 21 -9.578 -6.414 -4.988 1.00 0.00 O ATOM 0 H TYR A 21 -5.774 -7.151 -0.337 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.854 -9.206 -2.007 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.276 -6.221 -1.958 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.783 -7.281 -3.263 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.944 -6.602 -1.327 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.147 -7.246 -5.136 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.126 -6.287 -2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.326 -6.930 -6.219 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.477 -6.511 -5.958 1.00 0.00 H new ATOM 230 N VAL A 22 -2.375 -9.508 -1.755 1.00 0.00 N ATOM 231 CA VAL A 22 -0.990 -9.852 -1.445 1.00 0.00 C ATOM 232 C VAL A 22 -0.069 -8.644 -1.588 1.00 0.00 C ATOM 233 O VAL A 22 0.838 -8.451 -0.778 1.00 0.00 O ATOM 234 CB VAL A 22 -0.479 -10.992 -2.346 1.00 0.00 C ATOM 235 CG1 VAL A 22 0.947 -11.373 -1.976 1.00 0.00 C ATOM 236 CG2 VAL A 22 -1.402 -12.198 -2.256 1.00 0.00 C ATOM 0 H VAL A 22 -2.784 -10.054 -2.513 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.975 -10.186 -0.408 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.477 -10.640 -3.378 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.288 -12.180 -2.625 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.598 -10.508 -2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.977 -11.705 -0.938 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.025 -12.993 -2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.439 -12.552 -1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.404 -11.914 -2.579 1.00 0.00 H new ATOM 246 N VAL A 23 -0.310 -7.839 -2.619 1.00 0.00 N ATOM 247 CA VAL A 23 0.493 -6.643 -2.872 1.00 0.00 C ATOM 248 C VAL A 23 1.922 -7.005 -3.263 1.00 0.00 C ATOM 249 O VAL A 23 2.544 -7.876 -2.653 1.00 0.00 O ATOM 250 CB VAL A 23 0.530 -5.719 -1.641 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.187 -4.392 -1.985 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.871 -5.509 -1.092 1.00 0.00 C ATOM 0 H VAL A 23 -1.057 -7.993 -3.296 1.00 0.00 H new ATOM 0 HA VAL A 23 0.017 -6.117 -3.700 1.00 0.00 H new ATOM 0 HB VAL A 23 1.129 -6.198 -0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.203 -3.754 -1.101 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.208 -4.568 -2.324 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.622 -3.901 -2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.826 -4.854 -0.222 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.498 -5.053 -1.858 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.296 -6.470 -0.801 1.00 0.00 H new ATOM 262 N GLU A 24 2.436 -6.333 -4.287 1.00 0.00 N ATOM 263 CA GLU A 24 3.790 -6.585 -4.765 1.00 0.00 C ATOM 264 C GLU A 24 4.834 -5.917 -3.872 1.00 0.00 C ATOM 265 O GLU A 24 5.690 -6.591 -3.299 1.00 0.00 O ATOM 266 CB GLU A 24 3.942 -6.087 -6.204 1.00 0.00 C ATOM 267 CG GLU A 24 5.325 -6.320 -6.790 1.00 0.00 C ATOM 268 CD GLU A 24 5.451 -5.809 -8.212 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.698 -6.290 -9.084 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.303 -4.928 -8.452 1.00 0.00 O ATOM 0 H GLU A 24 1.935 -5.609 -4.802 1.00 0.00 H new ATOM 0 HA GLU A 24 3.958 -7.661 -4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.203 -6.585 -6.831 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.719 -5.020 -6.235 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.068 -5.827 -6.164 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.549 -7.387 -6.770 1.00 0.00 H new ATOM 277 N LYS A 25 4.762 -4.589 -3.769 1.00 0.00 N ATOM 278 CA LYS A 25 5.710 -3.821 -2.961 1.00 0.00 C ATOM 279 C LYS A 25 5.454 -2.325 -3.111 1.00 0.00 C ATOM 280 O LYS A 25 5.057 -1.868 -4.182 1.00 0.00 O ATOM 281 CB LYS A 25 7.143 -4.129 -3.397 1.00 0.00 C ATOM 282 CG LYS A 25 8.202 -3.379 -2.603 1.00 0.00 C ATOM 283 CD LYS A 25 9.611 -3.686 -3.096 1.00 0.00 C ATOM 284 CE LYS A 25 9.874 -3.106 -4.480 1.00 0.00 C ATOM 285 NZ LYS A 25 9.060 -3.768 -5.537 1.00 0.00 N ATOM 0 H LYS A 25 4.055 -4.022 -4.237 1.00 0.00 H new ATOM 0 HA LYS A 25 5.575 -4.105 -1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.320 -5.200 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.252 -3.883 -4.453 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.018 -2.307 -2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.121 -3.645 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.337 -3.282 -2.390 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.758 -4.766 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.654 -2.038 -4.471 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.932 -3.212 -4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.634 -3.882 -6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.749 -4.702 -5.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.228 -3.183 -5.752 1.00 0.00 H new ATOM 299 N VAL A 26 5.692 -1.559 -2.048 1.00 0.00 N ATOM 300 CA VAL A 26 5.489 -0.118 -2.115 1.00 0.00 C ATOM 301 C VAL A 26 6.395 0.501 -3.159 1.00 0.00 C ATOM 302 O VAL A 26 7.601 0.251 -3.183 1.00 0.00 O ATOM 303 CB VAL A 26 5.738 0.598 -0.775 1.00 0.00 C ATOM 304 CG1 VAL A 26 4.726 0.185 0.259 1.00 0.00 C ATOM 305 CG2 VAL A 26 7.129 0.335 -0.272 1.00 0.00 C ATOM 0 H VAL A 26 6.020 -1.906 -1.147 1.00 0.00 H new ATOM 0 HA VAL A 26 4.440 0.017 -2.380 1.00 0.00 H new ATOM 0 HB VAL A 26 5.631 1.668 -0.952 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.928 0.707 1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.725 0.439 -0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.791 -0.891 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.277 0.853 0.676 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.266 -0.736 -0.125 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.854 0.697 -1.001 1.00 0.00 H new ATOM 315 N LEU A 27 5.811 1.315 -4.020 1.00 0.00 N ATOM 316 CA LEU A 27 6.570 1.973 -5.058 1.00 0.00 C ATOM 317 C LEU A 27 7.168 3.274 -4.544 1.00 0.00 C ATOM 318 O LEU A 27 8.125 3.787 -5.123 1.00 0.00 O ATOM 319 CB LEU A 27 5.700 2.229 -6.290 1.00 0.00 C ATOM 320 CG LEU A 27 5.143 0.971 -6.963 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.271 1.342 -8.152 1.00 0.00 C ATOM 322 CD2 LEU A 27 6.275 0.054 -7.404 1.00 0.00 C ATOM 0 H LEU A 27 4.815 1.533 -4.018 1.00 0.00 H new ATOM 0 HA LEU A 27 7.386 1.313 -5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.865 2.867 -6.000 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.287 2.784 -7.022 1.00 0.00 H new ATOM 0 HG LEU A 27 4.529 0.439 -6.236 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.885 0.435 -8.617 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.439 1.959 -7.814 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.864 1.898 -8.878 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.859 -0.834 -7.880 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.914 0.580 -8.113 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.863 -0.242 -6.535 1.00 0.00 H new ATOM 334 N ASP A 28 6.609 3.809 -3.449 1.00 0.00 N ATOM 335 CA ASP A 28 7.121 5.065 -2.887 1.00 0.00 C ATOM 336 C ASP A 28 6.705 5.261 -1.429 1.00 0.00 C ATOM 337 O ASP A 28 6.449 4.297 -0.709 1.00 0.00 O ATOM 338 CB ASP A 28 6.635 6.259 -3.717 1.00 0.00 C ATOM 339 CG ASP A 28 7.255 6.315 -5.099 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.497 6.424 -5.188 1.00 0.00 O ATOM 341 OD2 ASP A 28 6.501 6.247 -6.092 1.00 0.00 O ATOM 0 H ASP A 28 5.821 3.403 -2.945 1.00 0.00 H new ATOM 0 HA ASP A 28 8.209 5.005 -2.921 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.550 6.209 -3.814 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.865 7.182 -3.184 1.00 0.00 H new ATOM 346 N ARG A 29 6.647 6.527 -1.002 1.00 0.00 N ATOM 347 CA ARG A 29 6.274 6.865 0.369 1.00 0.00 C ATOM 348 C ARG A 29 6.022 8.363 0.527 1.00 0.00 C ATOM 349 O ARG A 29 6.943 9.173 0.420 1.00 0.00 O ATOM 350 CB ARG A 29 7.378 6.432 1.333 1.00 0.00 C ATOM 351 CG ARG A 29 7.195 6.946 2.752 1.00 0.00 C ATOM 352 CD ARG A 29 8.366 6.555 3.640 1.00 0.00 C ATOM 353 NE ARG A 29 9.641 7.041 3.115 1.00 0.00 N ATOM 354 CZ ARG A 29 9.943 8.329 2.971 1.00 0.00 C ATOM 355 NH1 ARG A 29 9.070 9.266 3.315 1.00 0.00 N ATOM 356 NH2 ARG A 29 11.124 8.682 2.482 1.00 0.00 N ATOM 0 H ARG A 29 6.855 7.334 -1.590 1.00 0.00 H new ATOM 0 HA ARG A 29 5.350 6.335 0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.421 5.343 1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.337 6.782 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.094 8.031 2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.271 6.546 3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.210 6.956 4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.403 5.470 3.733 1.00 0.00 H new ATOM 0 HE ARG A 29 10.341 6.351 2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.160 9.001 3.693 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.308 10.251 3.202 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.801 7.966 2.216 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.356 9.669 2.371 1.00 0.00 H new ATOM 370 N ARG A 30 4.774 8.718 0.805 1.00 0.00 N ATOM 371 CA ARG A 30 4.396 10.113 1.009 1.00 0.00 C ATOM 372 C ARG A 30 3.136 10.192 1.863 1.00 0.00 C ATOM 373 O ARG A 30 2.132 9.561 1.548 1.00 0.00 O ATOM 374 CB ARG A 30 4.168 10.816 -0.333 1.00 0.00 C ATOM 375 CG ARG A 30 3.022 10.234 -1.143 1.00 0.00 C ATOM 376 CD ARG A 30 2.794 11.014 -2.427 1.00 0.00 C ATOM 377 NE ARG A 30 1.692 10.465 -3.212 1.00 0.00 N ATOM 378 CZ ARG A 30 1.270 10.990 -4.357 1.00 0.00 C ATOM 379 NH1 ARG A 30 1.854 12.075 -4.848 1.00 0.00 N ATOM 380 NH2 ARG A 30 0.263 10.430 -5.015 1.00 0.00 N ATOM 0 H ARG A 30 4.002 8.057 0.895 1.00 0.00 H new ATOM 0 HA ARG A 30 5.211 10.619 1.527 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.972 11.873 -0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.083 10.759 -0.923 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.237 9.192 -1.382 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.111 10.242 -0.544 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.583 12.056 -2.186 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.706 11.003 -3.025 1.00 0.00 H new ATOM 0 HE ARG A 30 1.220 9.632 -2.862 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.629 12.508 -4.346 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.528 12.476 -5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.188 9.595 -4.642 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.060 10.835 -5.894 1.00 0.00 H new ATOM 394 N VAL A 31 3.185 10.961 2.943 1.00 0.00 N ATOM 395 CA VAL A 31 2.027 11.095 3.819 1.00 0.00 C ATOM 396 C VAL A 31 1.117 12.227 3.360 1.00 0.00 C ATOM 397 O VAL A 31 1.581 13.272 2.904 1.00 0.00 O ATOM 398 CB VAL A 31 2.432 11.329 5.288 1.00 0.00 C ATOM 399 CG1 VAL A 31 3.135 12.650 5.435 1.00 0.00 C ATOM 400 CG2 VAL A 31 1.223 11.286 6.204 1.00 0.00 C ATOM 0 H VAL A 31 4.004 11.496 3.232 1.00 0.00 H new ATOM 0 HA VAL A 31 1.487 10.150 3.759 1.00 0.00 H new ATOM 0 HB VAL A 31 3.112 10.527 5.577 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.414 12.800 6.478 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.031 12.656 4.815 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.470 13.453 5.119 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.540 11.454 7.233 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.516 12.062 5.911 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.743 10.310 6.127 1.00 0.00 H new ATOM 410 N VAL A 32 -0.183 12.007 3.493 1.00 0.00 N ATOM 411 CA VAL A 32 -1.179 12.991 3.107 1.00 0.00 C ATOM 412 C VAL A 32 -2.295 13.036 4.141 1.00 0.00 C ATOM 413 O VAL A 32 -2.665 12.006 4.702 1.00 0.00 O ATOM 414 CB VAL A 32 -1.777 12.684 1.721 1.00 0.00 C ATOM 415 CG1 VAL A 32 -0.702 12.751 0.647 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.458 11.323 1.717 1.00 0.00 C ATOM 0 H VAL A 32 -0.574 11.144 3.870 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.681 13.959 3.055 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.530 13.441 1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.144 12.531 -0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.267 13.750 0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.076 12.020 0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.873 11.127 0.728 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.729 10.551 1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.260 11.315 2.455 1.00 0.00 H new ATOM 426 N LYS A 33 -2.808 14.236 4.396 1.00 0.00 N ATOM 427 CA LYS A 33 -3.874 14.440 5.374 1.00 0.00 C ATOM 428 C LYS A 33 -3.602 13.679 6.673 1.00 0.00 C ATOM 429 O LYS A 33 -4.513 13.117 7.281 1.00 0.00 O ATOM 430 CB LYS A 33 -5.247 14.063 4.792 1.00 0.00 C ATOM 431 CG LYS A 33 -5.377 12.610 4.360 1.00 0.00 C ATOM 432 CD LYS A 33 -6.734 12.338 3.728 1.00 0.00 C ATOM 433 CE LYS A 33 -6.838 10.909 3.220 1.00 0.00 C ATOM 434 NZ LYS A 33 -5.824 10.618 2.168 1.00 0.00 N ATOM 0 H LYS A 33 -2.499 15.091 3.934 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.892 15.503 5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.013 14.276 5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.451 14.703 3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.588 12.368 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.239 11.959 5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.520 12.523 4.460 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.897 13.031 2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.706 10.217 4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.837 10.738 2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.260 10.050 1.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.472 11.511 1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.032 10.089 2.586 1.00 0.00 H new ATOM 448 N GLY A 34 -2.340 13.693 7.108 1.00 0.00 N ATOM 449 CA GLY A 34 -1.967 13.032 8.349 1.00 0.00 C ATOM 450 C GLY A 34 -1.622 11.556 8.204 1.00 0.00 C ATOM 451 O GLY A 34 -0.875 11.017 9.022 1.00 0.00 O ATOM 0 H GLY A 34 -1.570 14.151 6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.110 13.551 8.778 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.788 13.131 9.059 1.00 0.00 H new ATOM 455 N LYS A 35 -2.168 10.890 7.192 1.00 0.00 N ATOM 456 CA LYS A 35 -1.910 9.472 6.995 1.00 0.00 C ATOM 457 C LYS A 35 -0.942 9.233 5.846 1.00 0.00 C ATOM 458 O LYS A 35 -1.123 9.744 4.744 1.00 0.00 O ATOM 459 CB LYS A 35 -3.212 8.734 6.732 1.00 0.00 C ATOM 460 CG LYS A 35 -3.902 9.157 5.450 1.00 0.00 C ATOM 461 CD LYS A 35 -5.113 8.286 5.165 1.00 0.00 C ATOM 462 CE LYS A 35 -6.185 8.440 6.233 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.667 9.845 6.339 1.00 0.00 N ATOM 0 H LYS A 35 -2.789 11.309 6.500 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.452 9.090 7.907 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.011 7.664 6.690 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.889 8.899 7.570 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.211 10.200 5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.201 9.093 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.529 8.549 4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.804 7.242 5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.025 7.785 6.001 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.787 8.119 7.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.354 10.252 7.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.278 10.406 5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.706 9.860 6.294 1.00 0.00 H new ATOM 477 N VAL A 36 0.091 8.454 6.121 1.00 0.00 N ATOM 478 CA VAL A 36 1.109 8.141 5.125 1.00 0.00 C ATOM 479 C VAL A 36 0.566 7.178 4.075 1.00 0.00 C ATOM 480 O VAL A 36 0.105 6.089 4.412 1.00 0.00 O ATOM 481 CB VAL A 36 2.347 7.491 5.772 1.00 0.00 C ATOM 482 CG1 VAL A 36 3.553 7.609 4.855 1.00 0.00 C ATOM 483 CG2 VAL A 36 2.631 8.098 7.137 1.00 0.00 C ATOM 0 H VAL A 36 0.249 8.023 7.032 1.00 0.00 H new ATOM 0 HA VAL A 36 1.391 9.085 4.659 1.00 0.00 H new ATOM 0 HB VAL A 36 2.138 6.431 5.920 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.417 7.144 5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.343 7.106 3.911 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.765 8.661 4.666 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.510 7.621 7.572 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.814 9.167 7.029 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.773 7.941 7.791 1.00 0.00 H new ATOM 493 N GLU A 37 0.637 7.561 2.803 1.00 0.00 N ATOM 494 CA GLU A 37 0.162 6.691 1.732 1.00 0.00 C ATOM 495 C GLU A 37 1.339 6.093 0.966 1.00 0.00 C ATOM 496 O GLU A 37 2.221 6.812 0.495 1.00 0.00 O ATOM 497 CB GLU A 37 -0.771 7.446 0.776 1.00 0.00 C ATOM 498 CG GLU A 37 -0.100 8.583 0.027 1.00 0.00 C ATOM 499 CD GLU A 37 -1.058 9.340 -0.872 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.252 8.976 -0.911 1.00 0.00 O ATOM 501 OE2 GLU A 37 -0.613 10.300 -1.537 1.00 0.00 O ATOM 0 H GLU A 37 1.014 8.456 2.491 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.407 5.880 2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.181 6.741 0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.611 7.845 1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.341 9.275 0.745 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.717 8.184 -0.574 1.00 0.00 H new ATOM 508 N TYR A 38 1.339 4.772 0.845 1.00 0.00 N ATOM 509 CA TYR A 38 2.397 4.061 0.135 1.00 0.00 C ATOM 510 C TYR A 38 1.887 3.499 -1.182 1.00 0.00 C ATOM 511 O TYR A 38 0.952 2.699 -1.205 1.00 0.00 O ATOM 512 CB TYR A 38 2.956 2.926 0.994 1.00 0.00 C ATOM 513 CG TYR A 38 3.884 3.388 2.096 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.387 3.873 3.298 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.262 3.329 1.931 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.239 4.287 4.305 1.00 0.00 C ATOM 517 CE2 TYR A 38 6.121 3.739 2.931 1.00 0.00 C ATOM 518 CZ TYR A 38 5.605 4.218 4.117 1.00 0.00 C ATOM 519 OH TYR A 38 6.454 4.628 5.118 1.00 0.00 O ATOM 0 H TYR A 38 0.614 4.167 1.231 1.00 0.00 H new ATOM 0 HA TYR A 38 3.193 4.776 -0.073 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.125 2.378 1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.492 2.227 0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.319 3.928 3.449 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.669 2.955 1.003 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.838 4.663 5.235 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.190 3.685 2.786 1.00 0.00 H new ATOM 0 HH TYR A 38 6.028 4.481 5.988 1.00 0.00 H new ATOM 529 N LEU A 39 2.524 3.903 -2.276 1.00 0.00 N ATOM 530 CA LEU A 39 2.148 3.413 -3.592 1.00 0.00 C ATOM 531 C LEU A 39 2.310 1.901 -3.613 1.00 0.00 C ATOM 532 O LEU A 39 3.229 1.377 -2.995 1.00 0.00 O ATOM 533 CB LEU A 39 3.012 4.075 -4.673 1.00 0.00 C ATOM 534 CG LEU A 39 2.651 3.715 -6.116 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.162 3.870 -6.345 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.429 4.584 -7.092 1.00 0.00 C ATOM 0 H LEU A 39 3.299 4.566 -2.275 1.00 0.00 H new ATOM 0 HA LEU A 39 1.109 3.666 -3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.941 5.157 -4.558 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.053 3.803 -4.499 1.00 0.00 H new ATOM 0 HG LEU A 39 2.921 2.673 -6.288 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.923 3.610 -7.376 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.619 3.209 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.870 4.903 -6.155 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.160 4.314 -8.113 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.188 5.633 -6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.498 4.429 -6.945 1.00 0.00 H new ATOM 548 N LEU A 40 1.407 1.190 -4.279 1.00 0.00 N ATOM 549 CA LEU A 40 1.485 -0.267 -4.301 1.00 0.00 C ATOM 550 C LEU A 40 1.046 -0.855 -5.634 1.00 0.00 C ATOM 551 O LEU A 40 -0.016 -0.522 -6.158 1.00 0.00 O ATOM 552 CB LEU A 40 0.632 -0.844 -3.167 1.00 0.00 C ATOM 553 CG LEU A 40 1.153 -0.538 -1.762 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.152 -0.933 -0.697 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.457 -1.262 -1.521 1.00 0.00 C ATOM 0 H LEU A 40 0.627 1.588 -4.801 1.00 0.00 H new ATOM 0 HA LEU A 40 2.531 -0.541 -4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.382 -0.454 -3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.570 -1.925 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 40 1.312 0.538 -1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.558 -0.700 0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.776 -0.381 -0.847 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.047 -2.003 -0.764 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.818 -1.037 -0.518 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.300 -2.336 -1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.195 -0.936 -2.254 1.00 0.00 H new ATOM 567 N LYS A 41 1.874 -1.752 -6.166 1.00 0.00 N ATOM 568 CA LYS A 41 1.577 -2.417 -7.428 1.00 0.00 C ATOM 569 C LYS A 41 0.597 -3.559 -7.177 1.00 0.00 C ATOM 570 O LYS A 41 0.985 -4.728 -7.145 1.00 0.00 O ATOM 571 CB LYS A 41 2.870 -2.939 -8.072 1.00 0.00 C ATOM 572 CG LYS A 41 2.766 -3.193 -9.572 1.00 0.00 C ATOM 573 CD LYS A 41 1.845 -4.360 -9.895 1.00 0.00 C ATOM 574 CE LYS A 41 1.733 -4.586 -11.393 1.00 0.00 C ATOM 575 NZ LYS A 41 1.198 -3.389 -12.098 1.00 0.00 N ATOM 0 H LYS A 41 2.757 -2.034 -5.740 1.00 0.00 H new ATOM 0 HA LYS A 41 1.123 -1.705 -8.117 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.668 -2.219 -7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.160 -3.866 -7.578 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.398 -2.294 -10.066 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.759 -3.394 -9.974 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.222 -5.264 -9.417 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.855 -4.169 -9.480 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.714 -4.836 -11.796 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.083 -5.440 -11.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.962 -3.641 -13.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.343 -3.053 -11.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.915 -2.636 -12.097 1.00 0.00 H new ATOM 589 N TRP A 42 -0.669 -3.210 -6.970 1.00 0.00 N ATOM 590 CA TRP A 42 -1.698 -4.205 -6.695 1.00 0.00 C ATOM 591 C TRP A 42 -1.690 -5.301 -7.759 1.00 0.00 C ATOM 592 O TRP A 42 -1.784 -5.026 -8.956 1.00 0.00 O ATOM 593 CB TRP A 42 -3.071 -3.530 -6.596 1.00 0.00 C ATOM 594 CG TRP A 42 -3.064 -2.355 -5.664 1.00 0.00 C ATOM 595 CD1 TRP A 42 -3.022 -1.031 -6.006 1.00 0.00 C ATOM 596 CD2 TRP A 42 -3.059 -2.397 -4.233 1.00 0.00 C ATOM 597 NE1 TRP A 42 -3.002 -0.253 -4.875 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.021 -1.066 -3.774 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.088 -3.431 -3.293 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.009 -0.745 -2.418 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.076 -3.111 -1.949 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.035 -1.778 -1.522 1.00 0.00 C ATOM 0 H TRP A 42 -1.006 -2.247 -6.988 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.483 -4.678 -5.737 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.384 -3.202 -7.587 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.807 -4.258 -6.254 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -3.007 -0.653 -7.018 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.977 0.767 -4.858 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.119 -4.462 -3.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.980 0.282 -2.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.099 -3.903 -1.215 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.024 -1.561 -0.464 1.00 0.00 H new ATOM 613 N LYS A 43 -1.546 -6.541 -7.300 1.00 0.00 N ATOM 614 CA LYS A 43 -1.488 -7.703 -8.184 1.00 0.00 C ATOM 615 C LYS A 43 -2.703 -7.793 -9.097 1.00 0.00 C ATOM 616 O LYS A 43 -3.824 -7.486 -8.694 1.00 0.00 O ATOM 617 CB LYS A 43 -1.364 -8.984 -7.354 1.00 0.00 C ATOM 618 CG LYS A 43 -1.263 -10.251 -8.187 1.00 0.00 C ATOM 619 CD LYS A 43 -1.211 -11.489 -7.306 1.00 0.00 C ATOM 620 CE LYS A 43 -1.117 -12.762 -8.132 1.00 0.00 C ATOM 621 NZ LYS A 43 0.126 -12.804 -8.952 1.00 0.00 N ATOM 0 H LYS A 43 -1.466 -6.769 -6.309 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.610 -7.587 -8.819 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.483 -8.909 -6.717 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.228 -9.063 -6.694 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.119 -10.316 -8.859 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.370 -10.208 -8.811 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.352 -11.424 -6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.101 -11.527 -6.678 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.144 -13.627 -7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.986 -12.835 -8.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.255 -13.761 -9.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.050 -12.122 -9.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.943 -12.558 -8.357 1.00 0.00 H new ATOM 635 N GLY A 44 -2.459 -8.226 -10.332 1.00 0.00 N ATOM 636 CA GLY A 44 -3.527 -8.360 -11.303 1.00 0.00 C ATOM 637 C GLY A 44 -3.912 -7.036 -11.926 1.00 0.00 C ATOM 638 O GLY A 44 -4.121 -6.948 -13.136 1.00 0.00 O ATOM 0 H GLY A 44 -1.535 -8.487 -10.676 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.216 -9.050 -12.087 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.400 -8.798 -10.820 1.00 0.00 H new ATOM 642 N PHE A 45 -4.009 -6.004 -11.097 1.00 0.00 N ATOM 643 CA PHE A 45 -4.376 -4.679 -11.570 1.00 0.00 C ATOM 644 C PHE A 45 -3.233 -4.031 -12.346 1.00 0.00 C ATOM 645 O PHE A 45 -2.071 -4.114 -11.947 1.00 0.00 O ATOM 646 CB PHE A 45 -4.799 -3.790 -10.397 1.00 0.00 C ATOM 647 CG PHE A 45 -6.057 -4.253 -9.714 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.143 -5.526 -9.168 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.159 -3.419 -9.626 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.301 -5.954 -8.550 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.320 -3.842 -9.008 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.391 -5.111 -8.469 1.00 0.00 C ATOM 0 H PHE A 45 -3.838 -6.061 -10.093 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.221 -4.788 -12.249 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.990 -3.757 -9.667 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.945 -2.772 -10.758 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.293 -6.190 -9.227 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.110 -2.425 -10.046 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.354 -6.948 -8.130 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -9.171 -3.180 -8.947 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.297 -5.443 -7.985 1.00 0.00 H new ATOM 662 N SER A 46 -3.577 -3.387 -13.459 1.00 0.00 N ATOM 663 CA SER A 46 -2.591 -2.720 -14.304 1.00 0.00 C ATOM 664 C SER A 46 -1.806 -1.677 -13.516 1.00 0.00 C ATOM 665 O SER A 46 -2.289 -1.153 -12.511 1.00 0.00 O ATOM 666 CB SER A 46 -3.276 -2.058 -15.500 1.00 0.00 C ATOM 667 OG SER A 46 -2.335 -1.397 -16.328 1.00 0.00 O ATOM 0 H SER A 46 -4.536 -3.313 -13.797 1.00 0.00 H new ATOM 0 HA SER A 46 -1.893 -3.477 -14.663 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.809 -2.811 -16.080 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.019 -1.343 -15.147 1.00 0.00 H new ATOM 0 HG SER A 46 -2.799 -0.984 -17.086 1.00 0.00 H new ATOM 673 N ASP A 47 -0.593 -1.383 -13.978 1.00 0.00 N ATOM 674 CA ASP A 47 0.264 -0.402 -13.319 1.00 0.00 C ATOM 675 C ASP A 47 -0.486 0.907 -13.085 1.00 0.00 C ATOM 676 O ASP A 47 -0.276 1.584 -12.081 1.00 0.00 O ATOM 677 CB ASP A 47 1.520 -0.144 -14.154 1.00 0.00 C ATOM 678 CG ASP A 47 2.347 -1.399 -14.358 1.00 0.00 C ATOM 679 OD1 ASP A 47 1.821 -2.370 -14.941 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.522 -1.410 -13.935 1.00 0.00 O ATOM 0 H ASP A 47 -0.181 -1.811 -14.807 1.00 0.00 H new ATOM 0 HA ASP A 47 0.559 -0.808 -12.351 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.231 0.259 -15.125 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.130 0.614 -13.663 1.00 0.00 H new ATOM 685 N GLU A 48 -1.364 1.257 -14.019 1.00 0.00 N ATOM 686 CA GLU A 48 -2.149 2.476 -13.909 1.00 0.00 C ATOM 687 C GLU A 48 -3.148 2.369 -12.759 1.00 0.00 C ATOM 688 O GLU A 48 -3.388 3.339 -12.037 1.00 0.00 O ATOM 689 CB GLU A 48 -2.884 2.744 -15.223 1.00 0.00 C ATOM 690 CG GLU A 48 -1.964 2.887 -16.426 1.00 0.00 C ATOM 691 CD GLU A 48 -1.026 4.076 -16.316 1.00 0.00 C ATOM 692 OE1 GLU A 48 -0.189 4.092 -15.388 1.00 0.00 O ATOM 693 OE2 GLU A 48 -1.128 4.991 -17.160 1.00 0.00 O ATOM 0 H GLU A 48 -1.548 0.711 -14.861 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.475 3.307 -13.703 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.585 1.930 -15.409 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.474 3.655 -15.119 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.376 1.976 -16.537 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.567 2.989 -17.328 1.00 0.00 H new ATOM 700 N ASP A 49 -3.727 1.182 -12.600 1.00 0.00 N ATOM 701 CA ASP A 49 -4.704 0.925 -11.548 1.00 0.00 C ATOM 702 C ASP A 49 -4.105 1.140 -10.159 1.00 0.00 C ATOM 703 O ASP A 49 -4.837 1.294 -9.180 1.00 0.00 O ATOM 704 CB ASP A 49 -5.235 -0.502 -11.667 1.00 0.00 C ATOM 705 CG ASP A 49 -5.921 -0.758 -12.995 1.00 0.00 C ATOM 706 OD1 ASP A 49 -5.996 0.180 -13.817 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.384 -1.897 -13.214 1.00 0.00 O ATOM 0 H ASP A 49 -3.533 0.376 -13.194 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.523 1.633 -11.674 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.410 -1.204 -11.547 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.938 -0.694 -10.856 1.00 0.00 H new ATOM 712 N ASN A 50 -2.774 1.139 -10.080 1.00 0.00 N ATOM 713 CA ASN A 50 -2.072 1.327 -8.810 1.00 0.00 C ATOM 714 C ASN A 50 -2.704 2.441 -7.984 1.00 0.00 C ATOM 715 O ASN A 50 -3.188 3.435 -8.527 1.00 0.00 O ATOM 716 CB ASN A 50 -0.597 1.636 -9.060 1.00 0.00 C ATOM 717 CG ASN A 50 0.182 0.417 -9.510 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.258 -0.326 -10.386 1.00 0.00 O ATOM 719 ND2 ASN A 50 1.353 0.212 -8.920 1.00 0.00 N ATOM 0 H ASN A 50 -2.159 1.010 -10.883 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.154 0.398 -8.245 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.516 2.415 -9.818 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.152 2.031 -8.147 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.927 -0.587 -9.189 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.679 0.854 -8.198 1.00 0.00 H new ATOM 726 N THR A 51 -2.707 2.256 -6.670 1.00 0.00 N ATOM 727 CA THR A 51 -3.292 3.230 -5.760 1.00 0.00 C ATOM 728 C THR A 51 -2.534 3.282 -4.435 1.00 0.00 C ATOM 729 O THR A 51 -2.279 2.251 -3.813 1.00 0.00 O ATOM 730 CB THR A 51 -4.771 2.896 -5.483 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.549 3.087 -6.670 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.328 3.753 -4.358 1.00 0.00 C ATOM 0 H THR A 51 -2.309 1.437 -6.210 1.00 0.00 H new ATOM 0 HA THR A 51 -3.222 4.205 -6.243 1.00 0.00 H new ATOM 0 HB THR A 51 -4.828 1.852 -5.176 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.297 2.415 -7.338 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.373 3.494 -4.186 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.756 3.575 -3.448 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.255 4.805 -4.632 1.00 0.00 H new ATOM 740 N TRP A 52 -2.188 4.493 -4.006 1.00 0.00 N ATOM 741 CA TRP A 52 -1.474 4.683 -2.753 1.00 0.00 C ATOM 742 C TRP A 52 -2.398 4.378 -1.582 1.00 0.00 C ATOM 743 O TRP A 52 -3.442 5.013 -1.425 1.00 0.00 O ATOM 744 CB TRP A 52 -0.951 6.117 -2.658 1.00 0.00 C ATOM 745 CG TRP A 52 -0.131 6.532 -3.843 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.527 6.574 -5.150 1.00 0.00 C ATOM 747 CD2 TRP A 52 1.234 6.951 -3.826 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.513 6.989 -5.945 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.603 7.231 -5.156 1.00 0.00 C ATOM 750 CE3 TRP A 52 2.179 7.117 -2.816 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.880 7.668 -5.497 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.442 7.549 -3.153 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.785 7.822 -4.484 1.00 0.00 C ATOM 0 H TRP A 52 -2.392 5.356 -4.510 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.624 4.001 -2.719 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.796 6.798 -2.554 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.348 6.217 -1.755 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.514 6.318 -5.506 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.478 7.099 -6.958 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.925 6.910 -1.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.146 7.877 -6.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.182 7.680 -2.377 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.784 8.161 -4.714 1.00 0.00 H new ATOM 764 N GLU A 53 -2.025 3.394 -0.773 1.00 0.00 N ATOM 765 CA GLU A 53 -2.843 3.002 0.368 1.00 0.00 C ATOM 766 C GLU A 53 -2.183 3.399 1.687 1.00 0.00 C ATOM 767 O GLU A 53 -1.004 3.120 1.906 1.00 0.00 O ATOM 768 CB GLU A 53 -3.083 1.492 0.337 1.00 0.00 C ATOM 769 CG GLU A 53 -4.176 1.023 1.284 1.00 0.00 C ATOM 770 CD GLU A 53 -5.528 1.618 0.946 1.00 0.00 C ATOM 771 OE1 GLU A 53 -5.924 1.553 -0.237 1.00 0.00 O ATOM 772 OE2 GLU A 53 -6.198 2.135 1.864 1.00 0.00 O ATOM 0 H GLU A 53 -1.166 2.855 -0.885 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.797 3.525 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.344 1.196 -0.679 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.154 0.981 0.589 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.242 -0.064 1.249 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.908 1.293 2.306 1.00 0.00 H new ATOM 779 N PRO A 54 -2.937 4.054 2.590 1.00 0.00 N ATOM 780 CA PRO A 54 -2.420 4.481 3.893 1.00 0.00 C ATOM 781 C PRO A 54 -1.828 3.319 4.683 1.00 0.00 C ATOM 782 O PRO A 54 -2.368 2.212 4.676 1.00 0.00 O ATOM 783 CB PRO A 54 -3.646 5.055 4.616 1.00 0.00 C ATOM 784 CG PRO A 54 -4.825 4.583 3.834 1.00 0.00 C ATOM 785 CD PRO A 54 -4.349 4.427 2.420 1.00 0.00 C ATOM 0 HA PRO A 54 -1.610 5.202 3.787 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.693 4.705 5.647 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.608 6.144 4.650 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.200 3.637 4.226 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.644 5.300 3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -4.909 3.658 1.887 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -4.458 5.351 1.853 1.00 0.00 H new ATOM 793 N GLU A 55 -0.713 3.582 5.352 1.00 0.00 N ATOM 794 CA GLU A 55 -0.024 2.571 6.144 1.00 0.00 C ATOM 795 C GLU A 55 -0.968 1.908 7.145 1.00 0.00 C ATOM 796 O GLU A 55 -0.847 0.714 7.422 1.00 0.00 O ATOM 797 CB GLU A 55 1.178 3.207 6.861 1.00 0.00 C ATOM 798 CG GLU A 55 1.962 2.253 7.753 1.00 0.00 C ATOM 799 CD GLU A 55 1.253 1.940 9.057 1.00 0.00 C ATOM 800 OE1 GLU A 55 0.968 2.888 9.820 1.00 0.00 O ATOM 801 OE2 GLU A 55 0.985 0.748 9.317 1.00 0.00 O ATOM 0 H GLU A 55 -0.262 4.497 5.361 1.00 0.00 H new ATOM 0 HA GLU A 55 0.334 1.790 5.473 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.853 3.621 6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.823 4.041 7.467 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.142 1.324 7.212 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.937 2.688 7.972 1.00 0.00 H new ATOM 808 N GLU A 56 -1.904 2.683 7.687 1.00 0.00 N ATOM 809 CA GLU A 56 -2.859 2.161 8.661 1.00 0.00 C ATOM 810 C GLU A 56 -3.541 0.896 8.144 1.00 0.00 C ATOM 811 O GLU A 56 -3.597 -0.116 8.841 1.00 0.00 O ATOM 812 CB GLU A 56 -3.909 3.221 8.998 1.00 0.00 C ATOM 813 CG GLU A 56 -3.324 4.481 9.617 1.00 0.00 C ATOM 814 CD GLU A 56 -4.385 5.502 9.975 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.111 5.950 9.063 1.00 0.00 O ATOM 816 OE2 GLU A 56 -4.491 5.853 11.170 1.00 0.00 O ATOM 0 H GLU A 56 -2.022 3.672 7.469 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.307 1.905 9.565 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.448 3.489 8.089 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.638 2.793 9.686 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.764 4.215 10.514 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.615 4.928 8.920 1.00 0.00 H new ATOM 823 N ASN A 57 -4.051 0.956 6.917 1.00 0.00 N ATOM 824 CA ASN A 57 -4.718 -0.193 6.313 1.00 0.00 C ATOM 825 C ASN A 57 -3.716 -1.284 5.961 1.00 0.00 C ATOM 826 O ASN A 57 -4.015 -2.473 6.074 1.00 0.00 O ATOM 827 CB ASN A 57 -5.489 0.220 5.058 1.00 0.00 C ATOM 828 CG ASN A 57 -6.656 1.137 5.367 1.00 0.00 C ATOM 829 OD1 ASN A 57 -7.494 0.827 6.213 1.00 0.00 O ATOM 830 ND2 ASN A 57 -6.725 2.264 4.670 1.00 0.00 N ATOM 0 H ASN A 57 -4.015 1.785 6.324 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.422 -0.585 7.047 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.811 0.721 4.368 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.857 -0.672 4.552 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.496 2.914 4.826 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.007 2.481 3.978 1.00 0.00 H new ATOM 837 N LEU A 58 -2.533 -0.871 5.518 1.00 0.00 N ATOM 838 CA LEU A 58 -1.488 -1.810 5.129 1.00 0.00 C ATOM 839 C LEU A 58 -1.218 -2.829 6.230 1.00 0.00 C ATOM 840 O LEU A 58 -0.997 -2.469 7.386 1.00 0.00 O ATOM 841 CB LEU A 58 -0.192 -1.065 4.794 1.00 0.00 C ATOM 842 CG LEU A 58 -0.333 0.089 3.797 1.00 0.00 C ATOM 843 CD1 LEU A 58 1.034 0.605 3.384 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.129 -0.342 2.578 1.00 0.00 C ATOM 0 H LEU A 58 -2.274 0.111 5.419 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.840 -2.341 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.231 -0.673 5.719 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.525 -1.782 4.394 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.875 0.897 4.288 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.915 1.425 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.570 0.961 4.264 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.600 -0.200 2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.215 0.495 1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.620 -1.170 2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.124 -0.661 2.887 1.00 0.00 H new ATOM 856 N ASP A 59 -1.223 -4.104 5.854 1.00 0.00 N ATOM 857 CA ASP A 59 -0.963 -5.186 6.795 1.00 0.00 C ATOM 858 C ASP A 59 0.296 -5.938 6.375 1.00 0.00 C ATOM 859 O ASP A 59 0.325 -7.169 6.349 1.00 0.00 O ATOM 860 CB ASP A 59 -2.159 -6.142 6.857 1.00 0.00 C ATOM 861 CG ASP A 59 -1.989 -7.214 7.917 1.00 0.00 C ATOM 862 OD1 ASP A 59 -1.851 -6.856 9.106 1.00 0.00 O ATOM 863 OD2 ASP A 59 -1.995 -8.410 7.558 1.00 0.00 O ATOM 0 H ASP A 59 -1.405 -4.413 4.899 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.812 -4.764 7.788 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.065 -5.573 7.062 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.293 -6.615 5.884 1.00 0.00 H new ATOM 868 N CYS A 60 1.331 -5.179 6.028 1.00 0.00 N ATOM 869 CA CYS A 60 2.594 -5.756 5.587 1.00 0.00 C ATOM 870 C CYS A 60 3.734 -4.747 5.716 1.00 0.00 C ATOM 871 O CYS A 60 4.356 -4.371 4.721 1.00 0.00 O ATOM 872 CB CYS A 60 2.473 -6.230 4.137 1.00 0.00 C ATOM 873 SG CYS A 60 1.972 -4.937 2.977 1.00 0.00 S ATOM 0 H CYS A 60 1.318 -4.159 6.044 1.00 0.00 H new ATOM 0 HA CYS A 60 2.822 -6.608 6.227 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.432 -6.637 3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.750 -7.044 4.091 1.00 0.00 H new ATOM 0 HG CYS A 60 2.768 -3.916 3.095 1.00 0.00 H new ATOM 879 N PRO A 61 4.029 -4.294 6.950 1.00 0.00 N ATOM 880 CA PRO A 61 5.103 -3.326 7.204 1.00 0.00 C ATOM 881 C PRO A 61 6.429 -3.757 6.586 1.00 0.00 C ATOM 882 O PRO A 61 7.290 -2.926 6.299 1.00 0.00 O ATOM 883 CB PRO A 61 5.207 -3.301 8.731 1.00 0.00 C ATOM 884 CG PRO A 61 3.856 -3.706 9.208 1.00 0.00 C ATOM 885 CD PRO A 61 3.343 -4.694 8.197 1.00 0.00 C ATOM 0 HA PRO A 61 4.887 -2.353 6.763 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.975 -3.988 9.087 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.474 -2.308 9.094 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.910 -4.154 10.200 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.193 -2.844 9.283 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.585 -5.719 8.478 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.259 -4.639 8.095 1.00 0.00 H new ATOM 893 N ASP A 62 6.584 -5.063 6.392 1.00 0.00 N ATOM 894 CA ASP A 62 7.803 -5.620 5.815 1.00 0.00 C ATOM 895 C ASP A 62 8.152 -4.948 4.489 1.00 0.00 C ATOM 896 O ASP A 62 9.324 -4.695 4.206 1.00 0.00 O ATOM 897 CB ASP A 62 7.654 -7.129 5.611 1.00 0.00 C ATOM 898 CG ASP A 62 7.412 -7.869 6.912 1.00 0.00 C ATOM 899 OD1 ASP A 62 6.388 -7.592 7.572 1.00 0.00 O ATOM 900 OD2 ASP A 62 8.248 -8.724 7.272 1.00 0.00 O ATOM 0 H ASP A 62 5.876 -5.759 6.627 1.00 0.00 H new ATOM 0 HA ASP A 62 8.616 -5.430 6.515 1.00 0.00 H new ATOM 0 HB2 ASP A 62 6.826 -7.320 4.928 1.00 0.00 H new ATOM 0 HB3 ASP A 62 8.555 -7.519 5.137 1.00 0.00 H new ATOM 905 N LEU A 63 7.138 -4.657 3.676 1.00 0.00 N ATOM 906 CA LEU A 63 7.362 -4.014 2.391 1.00 0.00 C ATOM 907 C LEU A 63 7.818 -2.576 2.590 1.00 0.00 C ATOM 908 O LEU A 63 8.713 -2.098 1.893 1.00 0.00 O ATOM 909 CB LEU A 63 6.093 -4.054 1.542 1.00 0.00 C ATOM 910 CG LEU A 63 5.547 -5.455 1.261 1.00 0.00 C ATOM 911 CD1 LEU A 63 4.300 -5.371 0.403 1.00 0.00 C ATOM 912 CD2 LEU A 63 6.601 -6.320 0.583 1.00 0.00 C ATOM 0 H LEU A 63 6.160 -4.857 3.886 1.00 0.00 H new ATOM 0 HA LEU A 63 8.146 -4.560 1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.319 -3.473 2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.295 -3.561 0.591 1.00 0.00 H new ATOM 0 HG LEU A 63 5.287 -5.919 2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.922 -6.375 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.539 -4.790 0.924 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.541 -4.887 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.190 -7.312 0.393 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.895 -5.862 -0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.473 -6.406 1.231 1.00 0.00 H new ATOM 924 N ILE A 64 7.208 -1.899 3.557 1.00 0.00 N ATOM 925 CA ILE A 64 7.566 -0.521 3.859 1.00 0.00 C ATOM 926 C ILE A 64 9.047 -0.438 4.204 1.00 0.00 C ATOM 927 O ILE A 64 9.772 0.407 3.682 1.00 0.00 O ATOM 928 CB ILE A 64 6.733 0.052 5.031 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.256 0.188 4.641 1.00 0.00 C ATOM 930 CG2 ILE A 64 7.288 1.399 5.473 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.538 -1.133 4.466 1.00 0.00 C ATOM 0 H ILE A 64 6.466 -2.282 4.143 1.00 0.00 H new ATOM 0 HA ILE A 64 7.351 0.075 2.972 1.00 0.00 H new ATOM 0 HB ILE A 64 6.803 -0.646 5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.742 0.770 5.406 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.188 0.752 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.690 1.786 6.298 1.00 0.00 H new ATOM 0 HG22 ILE A 64 8.321 1.277 5.800 1.00 0.00 H new ATOM 0 HG23 ILE A 64 7.252 2.099 4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.499 -0.949 4.191 1.00 0.00 H new ATOM 0 HD12 ILE A 64 5.025 -1.710 3.680 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.572 -1.692 5.401 1.00 0.00 H new ATOM 943 N ALA A 65 9.489 -1.340 5.075 1.00 0.00 N ATOM 944 CA ALA A 65 10.885 -1.390 5.480 1.00 0.00 C ATOM 945 C ALA A 65 11.768 -1.742 4.289 1.00 0.00 C ATOM 946 O ALA A 65 12.837 -1.163 4.102 1.00 0.00 O ATOM 947 CB ALA A 65 11.071 -2.401 6.602 1.00 0.00 C ATOM 0 H ALA A 65 8.898 -2.046 5.513 1.00 0.00 H new ATOM 0 HA ALA A 65 11.180 -0.407 5.848 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.120 -2.429 6.896 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.462 -2.111 7.458 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.765 -3.388 6.257 1.00 0.00 H new ATOM 953 N GLU A 66 11.300 -2.690 3.480 1.00 0.00 N ATOM 954 CA GLU A 66 12.028 -3.124 2.293 1.00 0.00 C ATOM 955 C GLU A 66 12.326 -1.934 1.390 1.00 0.00 C ATOM 956 O GLU A 66 13.403 -1.836 0.801 1.00 0.00 O ATOM 957 CB GLU A 66 11.211 -4.171 1.524 1.00 0.00 C ATOM 958 CG GLU A 66 11.900 -4.685 0.267 1.00 0.00 C ATOM 959 CD GLU A 66 13.184 -5.439 0.560 1.00 0.00 C ATOM 960 OE1 GLU A 66 13.514 -5.617 1.751 1.00 0.00 O ATOM 961 OE2 GLU A 66 13.857 -5.858 -0.405 1.00 0.00 O ATOM 0 H GLU A 66 10.414 -3.174 3.628 1.00 0.00 H new ATOM 0 HA GLU A 66 12.971 -3.571 2.609 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.004 -5.013 2.184 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.249 -3.738 1.249 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.216 -5.340 -0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 66 12.121 -3.843 -0.389 1.00 0.00 H new ATOM 968 N PHE A 67 11.355 -1.036 1.289 1.00 0.00 N ATOM 969 CA PHE A 67 11.482 0.157 0.466 1.00 0.00 C ATOM 970 C PHE A 67 12.681 1.008 0.887 1.00 0.00 C ATOM 971 O PHE A 67 13.562 1.295 0.075 1.00 0.00 O ATOM 972 CB PHE A 67 10.187 0.960 0.566 1.00 0.00 C ATOM 973 CG PHE A 67 10.235 2.322 -0.060 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.666 2.503 -1.364 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.831 3.425 0.668 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.693 3.764 -1.926 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.858 4.684 0.118 1.00 0.00 C ATOM 978 CZ PHE A 67 10.288 4.859 -1.184 1.00 0.00 C ATOM 0 H PHE A 67 10.461 -1.114 1.774 1.00 0.00 H new ATOM 0 HA PHE A 67 11.655 -0.142 -0.568 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.386 0.389 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.926 1.070 1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.984 1.651 -1.946 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.489 3.296 1.684 1.00 0.00 H new ATOM 0 HE1 PHE A 67 11.030 3.895 -2.944 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.544 5.536 0.702 1.00 0.00 H new ATOM 0 HZ PHE A 67 10.308 5.847 -1.620 1.00 0.00 H new ATOM 988 N LEU A 68 12.710 1.412 2.154 1.00 0.00 N ATOM 989 CA LEU A 68 13.796 2.233 2.676 1.00 0.00 C ATOM 990 C LEU A 68 15.140 1.522 2.559 1.00 0.00 C ATOM 991 O LEU A 68 16.137 2.130 2.170 1.00 0.00 O ATOM 992 CB LEU A 68 13.512 2.602 4.131 1.00 0.00 C ATOM 993 CG LEU A 68 12.358 3.589 4.335 1.00 0.00 C ATOM 994 CD1 LEU A 68 11.075 3.075 3.707 1.00 0.00 C ATOM 995 CD2 LEU A 68 12.145 3.850 5.811 1.00 0.00 C ATOM 0 H LEU A 68 11.991 1.183 2.840 1.00 0.00 H new ATOM 0 HA LEU A 68 13.853 3.143 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.292 1.690 4.685 1.00 0.00 H new ATOM 0 HB3 LEU A 68 14.416 3.029 4.565 1.00 0.00 H new ATOM 0 HG LEU A 68 12.626 4.523 3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.276 3.798 3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 68 11.225 2.934 2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.802 2.124 4.164 1.00 0.00 H new ATOM 0 HD21 LEU A 68 11.322 4.553 5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.906 2.914 6.315 1.00 0.00 H new ATOM 0 HD23 LEU A 68 13.054 4.272 6.241 1.00 0.00 H new ATOM 1007 N GLN A 69 15.160 0.232 2.888 1.00 0.00 N ATOM 1008 CA GLN A 69 16.388 -0.556 2.807 1.00 0.00 C ATOM 1009 C GLN A 69 17.009 -0.417 1.424 1.00 0.00 C ATOM 1010 O GLN A 69 18.228 -0.321 1.285 1.00 0.00 O ATOM 1011 CB GLN A 69 16.104 -2.029 3.112 1.00 0.00 C ATOM 1012 CG GLN A 69 15.621 -2.277 4.531 1.00 0.00 C ATOM 1013 CD GLN A 69 15.330 -3.740 4.800 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.213 -4.590 4.696 1.00 0.00 O ATOM 1015 NE2 GLN A 69 14.082 -4.042 5.145 1.00 0.00 N ATOM 0 H GLN A 69 14.344 -0.288 3.212 1.00 0.00 H new ATOM 0 HA GLN A 69 17.090 -0.179 3.550 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.354 -2.397 2.413 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.011 -2.608 2.940 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.376 -1.925 5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.719 -1.692 4.712 1.00 0.00 H new ATOM 0 HE21 GLN A 69 13.381 -3.305 5.219 1.00 0.00 H new ATOM 0 HE22 GLN A 69 13.826 -5.011 5.335 1.00 0.00 H new ATOM 1024 N SER A 70 16.156 -0.391 0.405 1.00 0.00 N ATOM 1025 CA SER A 70 16.611 -0.244 -0.969 1.00 0.00 C ATOM 1026 C SER A 70 17.290 1.106 -1.153 1.00 0.00 C ATOM 1027 O SER A 70 18.346 1.208 -1.779 1.00 0.00 O ATOM 1028 CB SER A 70 15.428 -0.358 -1.934 1.00 0.00 C ATOM 1029 OG SER A 70 15.862 -0.299 -3.282 1.00 0.00 O ATOM 0 H SER A 70 15.144 -0.470 0.507 1.00 0.00 H new ATOM 0 HA SER A 70 17.325 -1.039 -1.185 1.00 0.00 H new ATOM 0 HB2 SER A 70 14.901 -1.296 -1.759 1.00 0.00 H new ATOM 0 HB3 SER A 70 14.719 0.447 -1.741 1.00 0.00 H new ATOM 0 HG SER A 70 15.088 -0.375 -3.878 1.00 0.00 H new ATOM 1035 N GLN A 71 16.666 2.141 -0.602 1.00 0.00 N ATOM 1036 CA GLN A 71 17.186 3.498 -0.694 1.00 0.00 C ATOM 1037 C GLN A 71 18.251 3.753 0.368 1.00 0.00 C ATOM 1038 O GLN A 71 18.317 4.841 0.942 1.00 0.00 O ATOM 1039 CB GLN A 71 16.036 4.490 -0.539 1.00 0.00 C ATOM 1040 CG GLN A 71 14.848 4.163 -1.427 1.00 0.00 C ATOM 1041 CD GLN A 71 13.659 5.063 -1.173 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.172 5.168 -0.047 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.177 5.710 -2.225 1.00 0.00 N ATOM 0 H GLN A 71 15.792 2.063 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 71 17.653 3.628 -1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.712 4.503 0.502 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.394 5.492 -0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.147 4.250 -2.472 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.554 3.126 -1.265 1.00 0.00 H new ATOM 0 HE21 GLN A 71 13.613 5.593 -3.140 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.370 6.325 -2.120 1.00 0.00 H new ATOM 1270 N GLN B 5 2.645 -11.457 3.223 1.00 0.00 N ATOM 1271 CA GLN B 5 2.465 -10.012 3.100 1.00 0.00 C ATOM 1272 C GLN B 5 1.166 -9.678 2.374 1.00 0.00 C ATOM 1273 O GLN B 5 0.893 -10.214 1.300 1.00 0.00 O ATOM 1274 CB GLN B 5 3.651 -9.397 2.352 1.00 0.00 C ATOM 1275 CG GLN B 5 5.008 -9.836 2.885 1.00 0.00 C ATOM 1276 CD GLN B 5 5.265 -9.413 4.324 1.00 0.00 C ATOM 1277 OE1 GLN B 5 6.275 -9.793 4.916 1.00 0.00 O ATOM 1278 NE2 GLN B 5 4.363 -8.619 4.893 1.00 0.00 N ATOM 0 HA GLN B 5 2.412 -9.592 4.104 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.582 -9.664 1.298 1.00 0.00 H new ATOM 0 HB3 GLN B 5 3.582 -8.311 2.411 1.00 0.00 H new ATOM 0 HG2 GLN B 5 5.082 -10.921 2.816 1.00 0.00 H new ATOM 0 HG3 GLN B 5 5.790 -9.422 2.249 1.00 0.00 H new ATOM 0 HE21 GLN B 5 3.539 -8.326 4.369 1.00 0.00 H new ATOM 0 HE22 GLN B 5 4.495 -8.303 5.854 1.00 0.00 H new ATOM 1287 N THR B 6 0.372 -8.784 2.966 1.00 0.00 N ATOM 1288 CA THR B 6 -0.904 -8.371 2.381 1.00 0.00 C ATOM 1289 C THR B 6 -1.328 -6.991 2.876 1.00 0.00 C ATOM 1290 O THR B 6 -1.169 -6.668 4.051 1.00 0.00 O ATOM 1291 CB THR B 6 -2.034 -9.367 2.718 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.096 -9.578 4.133 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.833 -10.697 2.011 1.00 0.00 C ATOM 0 H THR B 6 0.592 -8.331 3.853 1.00 0.00 H new ATOM 0 HA THR B 6 -0.746 -8.344 1.303 1.00 0.00 H new ATOM 0 HB THR B 6 -2.973 -8.936 2.370 1.00 0.00 H new ATOM 0 HG1 THR B 6 -2.817 -10.210 4.338 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.647 -11.374 2.271 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.824 -10.538 0.933 1.00 0.00 H new ATOM 0 HG23 THR B 6 -0.884 -11.134 2.321 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.888 -6.190 1.974 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.361 -4.854 2.317 1.00 0.00 C ATOM 1303 C ALA B 7 -3.740 -4.612 1.709 1.00 0.00 C ATOM 1304 O ALA B 7 -3.913 -4.685 0.494 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.376 -3.791 1.843 1.00 0.00 C ATOM 0 H ALA B 7 -2.025 -6.445 0.996 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.438 -4.784 3.402 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.751 -2.803 2.110 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.409 -3.953 2.319 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.264 -3.856 0.761 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.723 -4.338 2.563 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.088 -4.102 2.106 1.00 0.00 C ATOM 1313 C ARG B 8 -6.262 -2.680 1.578 1.00 0.00 C ATOM 1314 O ARG B 8 -5.944 -1.710 2.266 1.00 0.00 O ATOM 1315 CB ARG B 8 -7.080 -4.354 3.245 1.00 0.00 C ATOM 1316 CG ARG B 8 -7.017 -5.767 3.804 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.979 -5.949 4.968 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.690 -5.029 6.066 1.00 0.00 N ATOM 1319 CZ ARG B 8 -8.385 -4.991 7.200 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -9.403 -5.821 7.390 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -8.060 -4.122 8.147 1.00 0.00 N ATOM 0 H ARG B 8 -4.599 -4.274 3.573 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.288 -4.796 1.290 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.885 -3.645 4.049 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.090 -4.159 2.886 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.257 -6.482 3.017 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.001 -5.984 4.133 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.001 -5.791 4.622 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.920 -6.975 5.330 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.911 -4.379 5.957 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.656 -6.492 6.665 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.932 -5.788 8.261 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.278 -3.483 8.006 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.592 -4.092 9.017 1.00 0.00 H new