USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 38 LYS NZ :NH3+ -151:sc= -0.0249! (180deg=0) USER MOD Set 1.2: A 53 CYS SG : rot -32:sc= 1.13 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -24:sc= 0.32 USER MOD Single : A 18 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.39) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.252 K(o=-0.25,f=-1.2) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.59 K(o=-1.6,f=-5.7!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 42 SER OG : rot 88:sc= 1.23 USER MOD Single : A 43 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.2) USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 45 THR OG1 : rot -75:sc= 0.543 USER MOD Single : A 46 HIS : no HE2:sc= -0.104 K(o=-0.1,f=-4.2!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.38 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.183 X(o=-0.18,f=-0.37) USER MOD Single : A 54 ASN : amide:sc= -1.21 X(o=-1.2,f=-1.4) USER MOD Single : A 58 ASN : amide:sc=-0.00191 K(o=-0.0019,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 8.393 5.602 -2.155 1.00 0.00 N ATOM 175 CA LEU A 12 7.546 6.514 -1.341 1.00 0.00 C ATOM 176 C LEU A 12 8.147 6.700 0.063 1.00 0.00 C ATOM 177 O LEU A 12 8.930 5.892 0.523 1.00 0.00 O ATOM 178 CB LEU A 12 6.125 5.920 -1.227 1.00 0.00 C ATOM 179 CG LEU A 12 5.246 6.440 -2.367 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.860 6.033 -3.706 1.00 0.00 C ATOM 181 CD2 LEU A 12 3.842 5.844 -2.248 1.00 0.00 C ATOM 0 HA LEU A 12 7.502 7.488 -1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.173 4.832 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.686 6.189 -0.266 1.00 0.00 H new ATOM 0 HG LEU A 12 5.182 7.527 -2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.236 6.402 -4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.859 6.460 -3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.924 4.946 -3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.219 6.216 -3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.902 4.757 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.404 6.133 -1.293 1.00 0.00 H new ATOM 193 N PRO A 13 7.766 7.761 0.744 1.00 0.00 N ATOM 194 CA PRO A 13 8.251 8.043 2.126 1.00 0.00 C ATOM 195 C PRO A 13 8.108 6.847 3.074 1.00 0.00 C ATOM 196 O PRO A 13 7.187 6.058 2.979 1.00 0.00 O ATOM 197 CB PRO A 13 7.362 9.213 2.589 1.00 0.00 C ATOM 198 CG PRO A 13 6.950 9.902 1.334 1.00 0.00 C ATOM 199 CD PRO A 13 6.838 8.811 0.271 1.00 0.00 C ATOM 0 HA PRO A 13 9.318 8.268 2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.496 8.855 3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.908 9.887 3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.998 10.417 1.466 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.683 10.655 1.044 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.818 8.436 0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.122 9.182 -0.714 1.00 0.00 H new ATOM 207 N LYS A 14 9.031 6.715 3.983 1.00 0.00 N ATOM 208 CA LYS A 14 8.994 5.579 4.949 1.00 0.00 C ATOM 209 C LYS A 14 7.693 5.636 5.757 1.00 0.00 C ATOM 210 O LYS A 14 7.041 4.634 5.981 1.00 0.00 O ATOM 211 CB LYS A 14 10.186 5.705 5.903 1.00 0.00 C ATOM 212 CG LYS A 14 10.244 4.482 6.824 1.00 0.00 C ATOM 213 CD LYS A 14 11.471 4.581 7.736 1.00 0.00 C ATOM 214 CE LYS A 14 11.534 3.349 8.643 1.00 0.00 C ATOM 215 NZ LYS A 14 12.731 3.443 9.528 1.00 0.00 N ATOM 0 H LYS A 14 9.819 7.352 4.101 1.00 0.00 H new ATOM 0 HA LYS A 14 9.043 4.633 4.410 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.112 5.788 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.094 6.615 6.496 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.336 4.423 7.424 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.293 3.569 6.230 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.378 4.651 7.136 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.417 5.487 8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.628 3.281 9.245 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.585 2.443 8.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.774 2.606 10.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.591 3.488 8.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.664 4.300 10.113 1.00 0.00 H new ATOM 229 N GLU A 15 7.309 6.802 6.196 1.00 0.00 N ATOM 230 CA GLU A 15 6.049 6.928 6.988 1.00 0.00 C ATOM 231 C GLU A 15 4.856 6.499 6.128 1.00 0.00 C ATOM 232 O GLU A 15 3.993 5.758 6.561 1.00 0.00 O ATOM 233 CB GLU A 15 5.862 8.390 7.401 1.00 0.00 C ATOM 234 CG GLU A 15 6.968 8.809 8.370 1.00 0.00 C ATOM 235 CD GLU A 15 6.823 8.031 9.679 1.00 0.00 C ATOM 236 OE1 GLU A 15 5.737 7.540 9.935 1.00 0.00 O ATOM 237 OE2 GLU A 15 7.801 7.942 10.404 1.00 0.00 O ATOM 0 H GLU A 15 7.812 7.676 6.041 1.00 0.00 H new ATOM 0 HA GLU A 15 6.111 6.293 7.872 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.879 9.030 6.519 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.887 8.521 7.871 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.945 8.617 7.927 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.910 9.880 8.563 1.00 0.00 H new ATOM 244 N SER A 16 4.801 6.963 4.911 1.00 0.00 N ATOM 245 CA SER A 16 3.668 6.587 4.012 1.00 0.00 C ATOM 246 C SER A 16 3.772 5.106 3.638 1.00 0.00 C ATOM 247 O SER A 16 2.787 4.394 3.574 1.00 0.00 O ATOM 248 CB SER A 16 3.736 7.435 2.742 1.00 0.00 C ATOM 249 OG SER A 16 4.986 7.222 2.097 1.00 0.00 O ATOM 0 H SER A 16 5.492 7.588 4.497 1.00 0.00 H new ATOM 0 HA SER A 16 2.723 6.762 4.526 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.919 7.171 2.071 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.617 8.490 2.989 1.00 0.00 H new ATOM 0 HG SER A 16 5.647 6.921 2.755 1.00 0.00 H new ATOM 255 N VAL A 17 4.961 4.641 3.393 1.00 0.00 N ATOM 256 CA VAL A 17 5.152 3.206 3.024 1.00 0.00 C ATOM 257 C VAL A 17 4.760 2.317 4.209 1.00 0.00 C ATOM 258 O VAL A 17 4.101 1.308 4.057 1.00 0.00 O ATOM 259 CB VAL A 17 6.626 2.972 2.668 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.904 1.467 2.564 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.945 3.643 1.323 1.00 0.00 C ATOM 0 H VAL A 17 5.818 5.193 3.432 1.00 0.00 H new ATOM 0 HA VAL A 17 4.525 2.958 2.167 1.00 0.00 H new ATOM 0 HB VAL A 17 7.254 3.402 3.448 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.952 1.307 2.311 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.684 0.990 3.519 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.273 1.033 1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.992 3.476 1.072 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.313 3.216 0.544 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.756 4.714 1.397 1.00 0.00 H new ATOM 271 N GLN A 18 5.172 2.688 5.387 1.00 0.00 N ATOM 272 CA GLN A 18 4.839 1.874 6.592 1.00 0.00 C ATOM 273 C GLN A 18 3.319 1.834 6.785 1.00 0.00 C ATOM 274 O GLN A 18 2.745 0.803 7.076 1.00 0.00 O ATOM 275 CB GLN A 18 5.486 2.519 7.822 1.00 0.00 C ATOM 276 CG GLN A 18 6.988 2.221 7.839 1.00 0.00 C ATOM 277 CD GLN A 18 7.211 0.740 8.150 1.00 0.00 C ATOM 278 OE1 GLN A 18 6.693 0.227 9.122 1.00 0.00 O ATOM 279 NE2 GLN A 18 7.964 0.026 7.359 1.00 0.00 N ATOM 0 H GLN A 18 5.728 3.523 5.570 1.00 0.00 H new ATOM 0 HA GLN A 18 5.213 0.858 6.461 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.321 3.596 7.808 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.021 2.137 8.731 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.430 2.472 6.875 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.484 2.839 8.587 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.399 0.457 6.543 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.118 -0.963 7.557 1.00 0.00 H new ATOM 288 N ILE A 19 2.664 2.951 6.628 1.00 0.00 N ATOM 289 CA ILE A 19 1.181 2.974 6.804 1.00 0.00 C ATOM 290 C ILE A 19 0.526 2.112 5.719 1.00 0.00 C ATOM 291 O ILE A 19 -0.346 1.307 5.986 1.00 0.00 O ATOM 292 CB ILE A 19 0.686 4.419 6.680 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.186 5.232 7.876 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.846 4.443 6.652 1.00 0.00 C ATOM 295 CD1 ILE A 19 0.958 6.725 7.623 1.00 0.00 C ATOM 0 H ILE A 19 3.088 3.847 6.386 1.00 0.00 H new ATOM 0 HA ILE A 19 0.918 2.579 7.785 1.00 0.00 H new ATOM 0 HB ILE A 19 1.069 4.852 5.756 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.663 4.923 8.781 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.246 5.040 8.040 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.192 5.473 6.564 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.203 3.866 5.799 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.234 4.008 7.573 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.316 7.298 8.478 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.502 7.030 6.729 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.107 6.912 7.481 1.00 0.00 H new ATOM 307 N LEU A 20 0.948 2.274 4.499 1.00 0.00 N ATOM 308 CA LEU A 20 0.365 1.464 3.387 1.00 0.00 C ATOM 309 C LEU A 20 0.745 -0.006 3.576 1.00 0.00 C ATOM 310 O LEU A 20 -0.056 -0.902 3.386 1.00 0.00 O ATOM 311 CB LEU A 20 0.914 1.968 2.051 1.00 0.00 C ATOM 312 CG LEU A 20 0.359 3.370 1.757 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.084 3.961 0.541 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.160 3.303 1.482 1.00 0.00 C ATOM 0 H LEU A 20 1.674 2.934 4.219 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.721 1.561 3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.003 1.997 2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.636 1.282 1.251 1.00 0.00 H new ATOM 0 HG LEU A 20 0.525 4.007 2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.691 4.956 0.331 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.151 4.029 0.751 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.925 3.318 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.537 4.305 1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.346 2.661 0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.670 2.896 2.355 1.00 0.00 H new ATOM 326 N ARG A 21 1.965 -0.254 3.949 1.00 0.00 N ATOM 327 CA ARG A 21 2.423 -1.658 4.158 1.00 0.00 C ATOM 328 C ARG A 21 1.646 -2.272 5.322 1.00 0.00 C ATOM 329 O ARG A 21 1.233 -3.415 5.282 1.00 0.00 O ATOM 330 CB ARG A 21 3.917 -1.659 4.488 1.00 0.00 C ATOM 331 CG ARG A 21 4.415 -3.102 4.609 1.00 0.00 C ATOM 332 CD ARG A 21 5.919 -3.100 4.896 1.00 0.00 C ATOM 333 NE ARG A 21 6.438 -4.498 4.838 1.00 0.00 N ATOM 334 CZ ARG A 21 6.414 -5.265 5.897 1.00 0.00 C ATOM 335 NH1 ARG A 21 5.932 -4.820 7.026 1.00 0.00 N ATOM 336 NH2 ARG A 21 6.873 -6.483 5.821 1.00 0.00 N ATOM 0 H ARG A 21 2.673 0.460 4.120 1.00 0.00 H new ATOM 0 HA ARG A 21 2.249 -2.240 3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.472 -1.136 3.709 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.094 -1.123 5.420 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.882 -3.616 5.409 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.210 -3.647 3.688 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.438 -2.477 4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.112 -2.669 5.879 1.00 0.00 H new ATOM 0 HE ARG A 21 6.816 -4.859 3.962 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.571 -3.868 7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.917 -5.424 7.848 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.248 -6.833 4.939 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.857 -7.086 6.643 1.00 0.00 H new ATOM 350 N ASP A 22 1.449 -1.516 6.362 1.00 0.00 N ATOM 351 CA ASP A 22 0.704 -2.033 7.547 1.00 0.00 C ATOM 352 C ASP A 22 -0.726 -2.391 7.125 1.00 0.00 C ATOM 353 O ASP A 22 -1.285 -3.387 7.547 1.00 0.00 O ATOM 354 CB ASP A 22 0.655 -0.938 8.623 1.00 0.00 C ATOM 355 CG ASP A 22 1.972 -0.900 9.406 1.00 0.00 C ATOM 356 OD1 ASP A 22 2.712 -1.865 9.343 1.00 0.00 O ATOM 357 OD2 ASP A 22 2.218 0.105 10.055 1.00 0.00 O ATOM 0 H ASP A 22 1.774 -0.553 6.446 1.00 0.00 H new ATOM 0 HA ASP A 22 1.203 -2.918 7.942 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.473 0.031 8.157 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.175 -1.125 9.304 1.00 0.00 H new ATOM 362 N TRP A 23 -1.322 -1.579 6.300 1.00 0.00 N ATOM 363 CA TRP A 23 -2.717 -1.854 5.850 1.00 0.00 C ATOM 364 C TRP A 23 -2.777 -3.208 5.133 1.00 0.00 C ATOM 365 O TRP A 23 -3.638 -4.027 5.391 1.00 0.00 O ATOM 366 CB TRP A 23 -3.149 -0.759 4.874 1.00 0.00 C ATOM 367 CG TRP A 23 -4.562 -0.995 4.457 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.953 -1.799 3.440 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.778 -0.431 5.023 1.00 0.00 C ATOM 370 NE1 TRP A 23 -6.331 -1.771 3.355 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.886 -0.940 4.308 1.00 0.00 C ATOM 372 CE3 TRP A 23 -6.023 0.463 6.080 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -8.191 -0.575 4.629 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -7.338 0.834 6.407 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.420 0.314 5.684 1.00 0.00 C ATOM 0 H TRP A 23 -0.903 -0.732 5.915 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.378 -1.873 6.716 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.056 0.220 5.344 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.496 -0.757 4.001 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.295 -2.369 2.800 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.873 -2.300 2.672 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.195 0.867 6.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -9.021 -0.976 4.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.516 1.523 7.219 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.429 0.599 5.941 1.00 0.00 H new ATOM 386 N LEU A 24 -1.872 -3.438 4.226 1.00 0.00 N ATOM 387 CA LEU A 24 -1.871 -4.729 3.475 1.00 0.00 C ATOM 388 C LEU A 24 -1.613 -5.893 4.440 1.00 0.00 C ATOM 389 O LEU A 24 -2.237 -6.934 4.361 1.00 0.00 O ATOM 390 CB LEU A 24 -0.760 -4.688 2.415 1.00 0.00 C ATOM 391 CG LEU A 24 -0.747 -5.994 1.601 1.00 0.00 C ATOM 392 CD1 LEU A 24 -2.090 -6.176 0.873 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.395 -5.938 0.576 1.00 0.00 C ATOM 0 H LEU A 24 -1.129 -2.788 3.969 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.839 -4.873 2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.915 -3.839 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.207 -4.543 2.897 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.595 -6.838 2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.071 -7.103 0.300 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.897 -6.218 1.604 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.255 -5.336 0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.409 -6.861 -0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.242 -5.091 -0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.346 -5.822 1.096 1.00 0.00 H new ATOM 405 N TYR A 25 -0.689 -5.725 5.342 1.00 0.00 N ATOM 406 CA TYR A 25 -0.378 -6.819 6.312 1.00 0.00 C ATOM 407 C TYR A 25 -1.607 -7.090 7.186 1.00 0.00 C ATOM 408 O TYR A 25 -1.918 -8.220 7.512 1.00 0.00 O ATOM 409 CB TYR A 25 0.796 -6.402 7.197 1.00 0.00 C ATOM 410 CG TYR A 25 1.131 -7.529 8.145 1.00 0.00 C ATOM 411 CD1 TYR A 25 1.936 -8.588 7.711 1.00 0.00 C ATOM 412 CD2 TYR A 25 0.631 -7.519 9.453 1.00 0.00 C ATOM 413 CE1 TYR A 25 2.245 -9.637 8.584 1.00 0.00 C ATOM 414 CE2 TYR A 25 0.939 -8.569 10.326 1.00 0.00 C ATOM 415 CZ TYR A 25 1.746 -9.629 9.892 1.00 0.00 C ATOM 416 OH TYR A 25 2.047 -10.665 10.753 1.00 0.00 O ATOM 0 H TYR A 25 -0.133 -4.877 5.453 1.00 0.00 H new ATOM 0 HA TYR A 25 -0.114 -7.724 5.765 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.662 -6.160 6.581 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.542 -5.503 7.758 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.319 -8.596 6.701 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.009 -6.702 9.788 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.868 -10.453 8.249 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.554 -8.562 11.335 1.00 0.00 H new ATOM 0 HH TYR A 25 1.622 -10.503 11.621 1.00 0.00 H new ATOM 426 N GLU A 26 -2.303 -6.056 7.571 1.00 0.00 N ATOM 427 CA GLU A 26 -3.518 -6.238 8.423 1.00 0.00 C ATOM 428 C GLU A 26 -4.591 -6.990 7.633 1.00 0.00 C ATOM 429 O GLU A 26 -5.298 -7.823 8.165 1.00 0.00 O ATOM 430 CB GLU A 26 -4.059 -4.863 8.829 1.00 0.00 C ATOM 431 CG GLU A 26 -3.142 -4.229 9.877 1.00 0.00 C ATOM 432 CD GLU A 26 -3.318 -4.942 11.221 1.00 0.00 C ATOM 433 OE1 GLU A 26 -4.354 -5.558 11.409 1.00 0.00 O ATOM 434 OE2 GLU A 26 -2.413 -4.862 12.035 1.00 0.00 O ATOM 0 H GLU A 26 -2.084 -5.089 7.333 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.256 -6.810 9.313 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.126 -4.217 7.954 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.068 -4.964 9.229 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.103 -4.296 9.553 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.375 -3.170 9.984 1.00 0.00 H new ATOM 441 N HIS A 27 -4.720 -6.699 6.364 1.00 0.00 N ATOM 442 CA HIS A 27 -5.748 -7.386 5.518 1.00 0.00 C ATOM 443 C HIS A 27 -5.065 -7.970 4.277 1.00 0.00 C ATOM 444 O HIS A 27 -5.250 -7.505 3.170 1.00 0.00 O ATOM 445 CB HIS A 27 -6.816 -6.372 5.102 1.00 0.00 C ATOM 446 CG HIS A 27 -7.165 -5.502 6.280 1.00 0.00 C ATOM 447 ND1 HIS A 27 -7.542 -6.032 7.504 1.00 0.00 N ATOM 448 CD2 HIS A 27 -7.205 -4.138 6.435 1.00 0.00 C ATOM 449 CE1 HIS A 27 -7.790 -5.002 8.335 1.00 0.00 C ATOM 450 NE2 HIS A 27 -7.600 -3.824 7.734 1.00 0.00 N ATOM 0 H HIS A 27 -4.153 -6.009 5.871 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.220 -8.191 6.081 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.450 -5.759 4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.705 -6.890 4.743 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.966 -3.418 5.666 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.104 -5.114 9.362 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.718 -2.895 8.139 1.00 0.00 H new ATOM 458 N ARG A 28 -4.274 -8.992 4.466 1.00 0.00 N ATOM 459 CA ARG A 28 -3.560 -9.626 3.315 1.00 0.00 C ATOM 460 C ARG A 28 -4.579 -10.304 2.387 1.00 0.00 C ATOM 461 O ARG A 28 -4.457 -10.272 1.178 1.00 0.00 O ATOM 462 CB ARG A 28 -2.590 -10.682 3.854 1.00 0.00 C ATOM 463 CG ARG A 28 -1.486 -9.999 4.665 1.00 0.00 C ATOM 464 CD ARG A 28 -0.500 -11.050 5.195 1.00 0.00 C ATOM 465 NE ARG A 28 -1.166 -11.883 6.238 1.00 0.00 N ATOM 466 CZ ARG A 28 -0.519 -12.855 6.829 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.724 -13.109 6.518 1.00 0.00 N ATOM 468 NH2 ARG A 28 -1.117 -13.571 7.737 1.00 0.00 N ATOM 0 H ARG A 28 -4.089 -9.419 5.374 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.013 -8.865 2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.125 -11.397 4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.154 -11.245 3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.960 -9.276 4.042 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.923 -9.446 5.496 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.153 -11.682 4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.379 -10.560 5.614 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.135 -11.693 6.493 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.197 -12.548 5.810 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.221 -13.868 6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.086 -13.374 7.985 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.616 -14.329 8.200 1.00 0.00 H new ATOM 482 N TYR A 29 -5.576 -10.925 2.952 1.00 0.00 N ATOM 483 CA TYR A 29 -6.606 -11.620 2.120 1.00 0.00 C ATOM 484 C TYR A 29 -7.402 -10.588 1.312 1.00 0.00 C ATOM 485 O TYR A 29 -7.821 -10.841 0.199 1.00 0.00 O ATOM 486 CB TYR A 29 -7.558 -12.396 3.031 1.00 0.00 C ATOM 487 CG TYR A 29 -6.787 -13.465 3.772 1.00 0.00 C ATOM 488 CD1 TYR A 29 -6.247 -14.549 3.069 1.00 0.00 C ATOM 489 CD2 TYR A 29 -6.614 -13.376 5.161 1.00 0.00 C ATOM 490 CE1 TYR A 29 -5.533 -15.542 3.752 1.00 0.00 C ATOM 491 CE2 TYR A 29 -5.901 -14.370 5.843 1.00 0.00 C ATOM 492 CZ TYR A 29 -5.360 -15.453 5.138 1.00 0.00 C ATOM 493 OH TYR A 29 -4.657 -16.433 5.810 1.00 0.00 O ATOM 0 H TYR A 29 -5.725 -10.983 3.959 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.111 -12.309 1.436 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -8.033 -11.718 3.740 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -8.354 -12.850 2.441 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.381 -14.620 2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -7.031 -12.541 5.705 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.116 -16.377 3.209 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.768 -14.302 6.913 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.629 -16.218 6.766 1.00 0.00 H new ATOM 503 N ASN A 30 -7.615 -9.427 1.869 1.00 0.00 N ATOM 504 CA ASN A 30 -8.378 -8.375 1.140 1.00 0.00 C ATOM 505 C ASN A 30 -7.504 -7.827 0.007 1.00 0.00 C ATOM 506 O ASN A 30 -7.383 -6.633 -0.188 1.00 0.00 O ATOM 507 CB ASN A 30 -8.740 -7.250 2.112 1.00 0.00 C ATOM 508 CG ASN A 30 -9.639 -6.228 1.412 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.742 -6.220 0.202 1.00 0.00 O ATOM 510 ND2 ASN A 30 -10.297 -5.356 2.128 1.00 0.00 N ATOM 0 H ASN A 30 -7.293 -9.161 2.800 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.294 -8.794 0.723 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.250 -7.660 2.983 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.834 -6.764 2.473 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.897 -4.669 1.671 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.211 -5.362 3.144 1.00 0.00 H new ATOM 517 N ALA A 31 -6.902 -8.706 -0.745 1.00 0.00 N ATOM 518 CA ALA A 31 -6.030 -8.274 -1.873 1.00 0.00 C ATOM 519 C ALA A 31 -6.899 -7.720 -3.006 1.00 0.00 C ATOM 520 O ALA A 31 -6.614 -7.901 -4.174 1.00 0.00 O ATOM 521 CB ALA A 31 -5.225 -9.478 -2.371 1.00 0.00 C ATOM 0 H ALA A 31 -6.978 -9.716 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.346 -7.495 -1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.584 -9.170 -3.197 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.610 -9.865 -1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.908 -10.256 -2.712 1.00 0.00 H new ATOM 527 N TYR A 32 -7.955 -7.032 -2.662 1.00 0.00 N ATOM 528 CA TYR A 32 -8.856 -6.443 -3.698 1.00 0.00 C ATOM 529 C TYR A 32 -9.226 -5.019 -3.273 1.00 0.00 C ATOM 530 O TYR A 32 -10.314 -4.770 -2.797 1.00 0.00 O ATOM 531 CB TYR A 32 -10.127 -7.288 -3.821 1.00 0.00 C ATOM 532 CG TYR A 32 -9.753 -8.751 -3.878 1.00 0.00 C ATOM 533 CD1 TYR A 32 -9.297 -9.309 -5.078 1.00 0.00 C ATOM 534 CD2 TYR A 32 -9.866 -9.549 -2.733 1.00 0.00 C ATOM 535 CE1 TYR A 32 -8.954 -10.665 -5.133 1.00 0.00 C ATOM 536 CE2 TYR A 32 -9.521 -10.904 -2.788 1.00 0.00 C ATOM 537 CZ TYR A 32 -9.065 -11.463 -3.990 1.00 0.00 C ATOM 538 OH TYR A 32 -8.727 -12.799 -4.045 1.00 0.00 O ATOM 0 H TYR A 32 -8.235 -6.851 -1.698 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.349 -6.425 -4.663 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.784 -7.102 -2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.678 -7.007 -4.718 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.210 -8.694 -5.961 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -10.219 -9.119 -1.808 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.603 -11.095 -6.059 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -9.606 -11.519 -1.904 1.00 0.00 H new ATOM 0 HH TYR A 32 -8.861 -13.207 -3.164 1.00 0.00 H new ATOM 548 N PRO A 33 -8.311 -4.094 -3.438 1.00 0.00 N ATOM 549 CA PRO A 33 -8.520 -2.661 -3.067 1.00 0.00 C ATOM 550 C PRO A 33 -9.710 -2.038 -3.802 1.00 0.00 C ATOM 551 O PRO A 33 -10.007 -2.377 -4.931 1.00 0.00 O ATOM 552 CB PRO A 33 -7.200 -1.980 -3.476 1.00 0.00 C ATOM 553 CG PRO A 33 -6.200 -3.086 -3.508 1.00 0.00 C ATOM 554 CD PRO A 33 -6.968 -4.312 -3.990 1.00 0.00 C ATOM 0 HA PRO A 33 -8.754 -2.544 -2.009 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.288 -1.497 -4.449 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.914 -1.208 -2.762 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.375 -2.850 -4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -5.769 -3.255 -2.521 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.984 -4.377 -5.078 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.525 -5.237 -3.622 1.00 0.00 H new ATOM 562 N SER A 34 -10.397 -1.134 -3.155 1.00 0.00 N ATOM 563 CA SER A 34 -11.586 -0.475 -3.784 1.00 0.00 C ATOM 564 C SER A 34 -11.423 1.043 -3.747 1.00 0.00 C ATOM 565 O SER A 34 -10.693 1.590 -2.942 1.00 0.00 O ATOM 566 CB SER A 34 -12.846 -0.873 -3.018 1.00 0.00 C ATOM 567 OG SER A 34 -13.102 -2.256 -3.232 1.00 0.00 O ATOM 0 H SER A 34 -10.185 -0.819 -2.208 1.00 0.00 H new ATOM 0 HA SER A 34 -11.669 -0.797 -4.822 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.718 -0.674 -1.954 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.695 -0.277 -3.354 1.00 0.00 H new ATOM 0 HG SER A 34 -13.909 -2.519 -2.742 1.00 0.00 H new ATOM 573 N GLU A 35 -12.107 1.724 -4.623 1.00 0.00 N ATOM 574 CA GLU A 35 -12.014 3.211 -4.671 1.00 0.00 C ATOM 575 C GLU A 35 -12.278 3.785 -3.275 1.00 0.00 C ATOM 576 O GLU A 35 -11.629 4.715 -2.838 1.00 0.00 O ATOM 577 CB GLU A 35 -13.077 3.738 -5.640 1.00 0.00 C ATOM 578 CG GLU A 35 -12.787 3.235 -7.058 1.00 0.00 C ATOM 579 CD GLU A 35 -11.468 3.828 -7.555 1.00 0.00 C ATOM 580 OE1 GLU A 35 -11.043 4.825 -6.994 1.00 0.00 O ATOM 581 OE2 GLU A 35 -10.907 3.277 -8.487 1.00 0.00 O ATOM 0 H GLU A 35 -12.733 1.311 -5.315 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.020 3.510 -5.004 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.066 3.407 -5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.086 4.828 -5.626 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -12.733 2.146 -7.064 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.599 3.517 -7.728 1.00 0.00 H new ATOM 588 N GLN A 36 -13.222 3.229 -2.574 1.00 0.00 N ATOM 589 CA GLN A 36 -13.532 3.726 -1.201 1.00 0.00 C ATOM 590 C GLN A 36 -12.338 3.444 -0.285 1.00 0.00 C ATOM 591 O GLN A 36 -11.962 4.252 0.543 1.00 0.00 O ATOM 592 CB GLN A 36 -14.759 2.984 -0.668 1.00 0.00 C ATOM 593 CG GLN A 36 -15.990 3.374 -1.486 1.00 0.00 C ATOM 594 CD GLN A 36 -17.198 2.555 -1.026 1.00 0.00 C ATOM 595 OE1 GLN A 36 -17.111 1.795 -0.082 1.00 0.00 O ATOM 596 NE2 GLN A 36 -18.332 2.677 -1.661 1.00 0.00 N ATOM 0 H GLN A 36 -13.797 2.448 -2.891 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.730 4.797 -1.230 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -14.598 1.907 -0.725 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.916 3.228 0.383 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -16.194 4.438 -1.368 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -15.804 3.201 -2.546 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -18.407 3.315 -2.454 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -19.143 2.135 -1.364 1.00 0.00 H new ATOM 605 N GLU A 37 -11.741 2.295 -0.432 1.00 0.00 N ATOM 606 CA GLU A 37 -10.567 1.937 0.418 1.00 0.00 C ATOM 607 C GLU A 37 -9.371 2.817 0.043 1.00 0.00 C ATOM 608 O GLU A 37 -8.626 3.273 0.888 1.00 0.00 O ATOM 609 CB GLU A 37 -10.205 0.466 0.174 1.00 0.00 C ATOM 610 CG GLU A 37 -9.040 0.066 1.082 1.00 0.00 C ATOM 611 CD GLU A 37 -8.717 -1.418 0.886 1.00 0.00 C ATOM 612 OE1 GLU A 37 -9.545 -2.118 0.327 1.00 0.00 O ATOM 613 OE2 GLU A 37 -7.647 -1.828 1.302 1.00 0.00 O ATOM 0 H GLU A 37 -12.016 1.583 -1.108 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.816 2.093 1.468 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.068 -0.169 0.372 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -9.933 0.317 -0.871 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.163 0.672 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.296 0.258 2.124 1.00 0.00 H new ATOM 620 N LYS A 38 -9.181 3.052 -1.225 1.00 0.00 N ATOM 621 CA LYS A 38 -8.032 3.895 -1.673 1.00 0.00 C ATOM 622 C LYS A 38 -8.194 5.320 -1.131 1.00 0.00 C ATOM 623 O LYS A 38 -7.249 5.944 -0.687 1.00 0.00 O ATOM 624 CB LYS A 38 -8.006 3.935 -3.204 1.00 0.00 C ATOM 625 CG LYS A 38 -7.671 2.544 -3.748 1.00 0.00 C ATOM 626 CD LYS A 38 -7.685 2.568 -5.280 1.00 0.00 C ATOM 627 CE LYS A 38 -7.374 1.169 -5.818 1.00 0.00 C ATOM 628 NZ LYS A 38 -7.429 1.184 -7.307 1.00 0.00 N ATOM 0 H LYS A 38 -9.773 2.696 -1.975 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.101 3.470 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.973 4.263 -3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.266 4.658 -3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.691 2.230 -3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.394 1.816 -3.380 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.659 2.899 -5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.949 3.283 -5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.387 0.851 -5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.091 0.449 -5.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.708 0.244 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.125 1.890 -7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.492 1.429 -7.687 1.00 0.00 H new ATOM 642 N ALA A 39 -9.389 5.840 -1.166 1.00 0.00 N ATOM 643 CA ALA A 39 -9.622 7.223 -0.656 1.00 0.00 C ATOM 644 C ALA A 39 -9.345 7.262 0.849 1.00 0.00 C ATOM 645 O ALA A 39 -8.847 8.236 1.380 1.00 0.00 O ATOM 646 CB ALA A 39 -11.079 7.618 -0.910 1.00 0.00 C ATOM 0 H ALA A 39 -10.218 5.367 -1.527 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.958 7.918 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.252 8.628 -0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.284 7.585 -1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.740 6.923 -0.393 1.00 0.00 H new ATOM 652 N LEU A 40 -9.678 6.211 1.542 1.00 0.00 N ATOM 653 CA LEU A 40 -9.448 6.187 3.016 1.00 0.00 C ATOM 654 C LEU A 40 -7.945 6.299 3.304 1.00 0.00 C ATOM 655 O LEU A 40 -7.508 7.079 4.128 1.00 0.00 O ATOM 656 CB LEU A 40 -9.962 4.853 3.576 1.00 0.00 C ATOM 657 CG LEU A 40 -9.884 4.857 5.115 1.00 0.00 C ATOM 658 CD1 LEU A 40 -11.002 5.733 5.700 1.00 0.00 C ATOM 659 CD2 LEU A 40 -10.026 3.424 5.643 1.00 0.00 C ATOM 0 H LEU A 40 -10.099 5.367 1.154 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.973 7.021 3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.991 4.689 3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.369 4.030 3.177 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.919 5.263 5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.937 5.728 6.788 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -10.893 6.754 5.335 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -11.971 5.339 5.393 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.970 3.430 6.732 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.987 3.015 5.331 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.222 2.807 5.242 1.00 0.00 H new ATOM 671 N LEU A 41 -7.159 5.510 2.632 1.00 0.00 N ATOM 672 CA LEU A 41 -5.681 5.538 2.854 1.00 0.00 C ATOM 673 C LEU A 41 -5.095 6.860 2.353 1.00 0.00 C ATOM 674 O LEU A 41 -4.219 7.439 2.964 1.00 0.00 O ATOM 675 CB LEU A 41 -5.042 4.374 2.095 1.00 0.00 C ATOM 676 CG LEU A 41 -5.437 3.042 2.752 1.00 0.00 C ATOM 677 CD1 LEU A 41 -5.055 1.884 1.824 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.721 2.873 4.108 1.00 0.00 C ATOM 0 H LEU A 41 -7.475 4.840 1.931 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.475 5.446 3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.365 4.386 1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.957 4.481 2.093 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.514 3.040 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.334 0.938 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.579 1.991 0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.979 1.898 1.648 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.013 1.924 4.558 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.642 2.884 3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.001 3.691 4.772 1.00 0.00 H new ATOM 690 N SER A 42 -5.569 7.334 1.236 1.00 0.00 N ATOM 691 CA SER A 42 -5.040 8.615 0.681 1.00 0.00 C ATOM 692 C SER A 42 -5.320 9.758 1.661 1.00 0.00 C ATOM 693 O SER A 42 -4.493 10.622 1.881 1.00 0.00 O ATOM 694 CB SER A 42 -5.721 8.908 -0.656 1.00 0.00 C ATOM 695 OG SER A 42 -5.485 10.263 -1.017 1.00 0.00 O ATOM 0 H SER A 42 -6.301 6.891 0.681 1.00 0.00 H new ATOM 0 HA SER A 42 -3.964 8.527 0.531 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.335 8.242 -1.427 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.792 8.721 -0.580 1.00 0.00 H new ATOM 0 HG SER A 42 -4.649 10.326 -1.524 1.00 0.00 H new ATOM 701 N GLN A 43 -6.484 9.772 2.246 1.00 0.00 N ATOM 702 CA GLN A 43 -6.827 10.858 3.207 1.00 0.00 C ATOM 703 C GLN A 43 -5.894 10.779 4.420 1.00 0.00 C ATOM 704 O GLN A 43 -5.431 11.780 4.931 1.00 0.00 O ATOM 705 CB GLN A 43 -8.275 10.674 3.676 1.00 0.00 C ATOM 706 CG GLN A 43 -8.697 11.862 4.547 1.00 0.00 C ATOM 707 CD GLN A 43 -8.734 13.129 3.694 1.00 0.00 C ATOM 708 OE1 GLN A 43 -9.458 13.202 2.720 1.00 0.00 O ATOM 709 NE2 GLN A 43 -7.970 14.138 4.015 1.00 0.00 N ATOM 0 H GLN A 43 -7.216 9.076 2.100 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.714 11.827 2.720 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.937 10.590 2.814 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.368 9.747 4.241 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.678 11.676 4.984 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.998 11.987 5.374 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.362 14.078 4.832 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -7.981 14.986 3.449 1.00 0.00 H new ATOM 718 N GLN A 44 -5.622 9.594 4.886 1.00 0.00 N ATOM 719 CA GLN A 44 -4.724 9.440 6.068 1.00 0.00 C ATOM 720 C GLN A 44 -3.306 9.902 5.711 1.00 0.00 C ATOM 721 O GLN A 44 -2.647 10.577 6.478 1.00 0.00 O ATOM 722 CB GLN A 44 -4.686 7.964 6.478 1.00 0.00 C ATOM 723 CG GLN A 44 -6.041 7.558 7.062 1.00 0.00 C ATOM 724 CD GLN A 44 -6.030 6.069 7.420 1.00 0.00 C ATOM 725 OE1 GLN A 44 -5.066 5.306 6.980 1.00 0.00 O flip ATOM 726 NE2 GLN A 44 -6.909 5.594 8.111 1.00 0.00 N flip ATOM 0 H GLN A 44 -5.983 8.721 4.500 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.102 10.047 6.891 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.450 7.342 5.614 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.898 7.801 7.213 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.257 8.153 7.950 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.833 7.762 6.341 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.663 6.188 8.456 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.893 4.602 8.346 1.00 0.00 H new ATOM 735 N THR A 45 -2.830 9.537 4.550 1.00 0.00 N ATOM 736 CA THR A 45 -1.456 9.937 4.129 1.00 0.00 C ATOM 737 C THR A 45 -1.527 11.160 3.219 1.00 0.00 C ATOM 738 O THR A 45 -2.589 11.660 2.901 1.00 0.00 O ATOM 739 CB THR A 45 -0.796 8.772 3.385 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.548 8.463 2.220 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.742 7.549 4.301 1.00 0.00 C ATOM 0 H THR A 45 -3.340 8.974 3.869 1.00 0.00 H new ATOM 0 HA THR A 45 -0.865 10.187 5.010 1.00 0.00 H new ATOM 0 HB THR A 45 0.216 9.053 3.095 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.369 7.992 2.476 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.273 6.719 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.161 7.787 5.192 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.754 7.268 4.592 1.00 0.00 H new ATOM 749 N HIS A 46 -0.392 11.646 2.806 1.00 0.00 N ATOM 750 CA HIS A 46 -0.352 12.845 1.913 1.00 0.00 C ATOM 751 C HIS A 46 -0.151 12.397 0.463 1.00 0.00 C ATOM 752 O HIS A 46 0.530 13.043 -0.310 1.00 0.00 O ATOM 753 CB HIS A 46 0.805 13.757 2.344 1.00 0.00 C ATOM 754 CG HIS A 46 2.083 12.964 2.461 1.00 0.00 C ATOM 755 ND1 HIS A 46 2.437 12.298 3.627 1.00 0.00 N ATOM 756 CD2 HIS A 46 3.110 12.739 1.577 1.00 0.00 C ATOM 757 CE1 HIS A 46 3.630 11.711 3.413 1.00 0.00 C ATOM 758 NE2 HIS A 46 4.085 11.949 2.180 1.00 0.00 N ATOM 0 H HIS A 46 0.521 11.263 3.049 1.00 0.00 H new ATOM 0 HA HIS A 46 -1.291 13.393 1.989 1.00 0.00 H new ATOM 0 HB2 HIS A 46 0.933 14.560 1.619 1.00 0.00 H new ATOM 0 HB3 HIS A 46 0.571 14.225 3.300 1.00 0.00 H new ATOM 0 HD1 HIS A 46 1.893 12.260 4.489 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.154 13.118 0.567 1.00 0.00 H new ATOM 0 HE1 HIS A 46 4.155 11.120 4.149 1.00 0.00 H new ATOM 766 N LEU A 47 -0.745 11.289 0.092 1.00 0.00 N ATOM 767 CA LEU A 47 -0.597 10.763 -1.308 1.00 0.00 C ATOM 768 C LEU A 47 -1.950 10.787 -2.022 1.00 0.00 C ATOM 769 O LEU A 47 -2.995 10.648 -1.419 1.00 0.00 O ATOM 770 CB LEU A 47 -0.074 9.329 -1.258 1.00 0.00 C ATOM 771 CG LEU A 47 1.261 9.297 -0.506 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.757 7.851 -0.407 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.305 10.153 -1.249 1.00 0.00 C ATOM 0 H LEU A 47 -1.332 10.719 0.702 1.00 0.00 H new ATOM 0 HA LEU A 47 0.106 11.392 -1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.799 8.684 -0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.057 8.943 -2.269 1.00 0.00 H new ATOM 0 HG LEU A 47 1.117 9.702 0.496 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.707 7.828 0.128 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.023 7.251 0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.895 7.444 -1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.251 10.125 -0.708 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.450 9.758 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.953 11.183 -1.311 1.00 0.00 H new ATOM 785 N SER A 48 -1.918 10.973 -3.312 1.00 0.00 N ATOM 786 CA SER A 48 -3.178 11.025 -4.106 1.00 0.00 C ATOM 787 C SER A 48 -3.687 9.610 -4.399 1.00 0.00 C ATOM 788 O SER A 48 -3.039 8.623 -4.111 1.00 0.00 O ATOM 789 CB SER A 48 -2.907 11.744 -5.428 1.00 0.00 C ATOM 790 OG SER A 48 -4.074 11.702 -6.239 1.00 0.00 O ATOM 0 H SER A 48 -1.064 11.093 -3.856 1.00 0.00 H new ATOM 0 HA SER A 48 -3.935 11.560 -3.533 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.620 12.778 -5.239 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.073 11.271 -5.947 1.00 0.00 H new ATOM 0 HG SER A 48 -3.901 12.164 -7.086 1.00 0.00 H new ATOM 796 N THR A 49 -4.853 9.519 -4.974 1.00 0.00 N ATOM 797 CA THR A 49 -5.438 8.187 -5.306 1.00 0.00 C ATOM 798 C THR A 49 -4.544 7.463 -6.313 1.00 0.00 C ATOM 799 O THR A 49 -4.282 6.281 -6.198 1.00 0.00 O ATOM 800 CB THR A 49 -6.825 8.390 -5.918 1.00 0.00 C ATOM 801 OG1 THR A 49 -7.582 9.269 -5.098 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.538 7.042 -6.022 1.00 0.00 C ATOM 0 H THR A 49 -5.433 10.318 -5.231 1.00 0.00 H new ATOM 0 HA THR A 49 -5.514 7.588 -4.398 1.00 0.00 H new ATOM 0 HB THR A 49 -6.724 8.823 -6.913 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.470 9.400 -5.491 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.527 7.186 -6.458 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.957 6.371 -6.654 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.640 6.607 -5.028 1.00 0.00 H new ATOM 810 N LEU A 50 -4.086 8.162 -7.311 1.00 0.00 N ATOM 811 CA LEU A 50 -3.215 7.521 -8.336 1.00 0.00 C ATOM 812 C LEU A 50 -1.931 7.012 -7.677 1.00 0.00 C ATOM 813 O LEU A 50 -1.452 5.931 -7.964 1.00 0.00 O ATOM 814 CB LEU A 50 -2.857 8.556 -9.415 1.00 0.00 C ATOM 815 CG LEU A 50 -1.891 7.940 -10.444 1.00 0.00 C ATOM 816 CD1 LEU A 50 -2.510 6.672 -11.048 1.00 0.00 C ATOM 817 CD2 LEU A 50 -1.615 8.960 -11.558 1.00 0.00 C ATOM 0 H LEU A 50 -4.277 9.152 -7.463 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.745 6.683 -8.789 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.763 8.898 -9.915 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.398 9.430 -8.953 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.956 7.678 -9.949 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.821 6.242 -11.775 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.701 5.948 -10.256 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.448 6.925 -11.542 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.931 8.526 -12.288 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.551 9.224 -12.050 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.166 9.856 -11.128 1.00 0.00 H new ATOM 829 N GLN A 51 -1.365 7.793 -6.805 1.00 0.00 N ATOM 830 CA GLN A 51 -0.104 7.374 -6.127 1.00 0.00 C ATOM 831 C GLN A 51 -0.370 6.135 -5.265 1.00 0.00 C ATOM 832 O GLN A 51 0.388 5.184 -5.266 1.00 0.00 O ATOM 833 CB GLN A 51 0.377 8.514 -5.226 1.00 0.00 C ATOM 834 CG GLN A 51 0.821 9.706 -6.077 1.00 0.00 C ATOM 835 CD GLN A 51 2.067 9.327 -6.878 1.00 0.00 C ATOM 836 OE1 GLN A 51 1.973 8.955 -8.032 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.241 9.401 -6.312 1.00 0.00 N ATOM 0 H GLN A 51 -1.720 8.708 -6.529 1.00 0.00 H new ATOM 0 HA GLN A 51 0.653 7.141 -6.876 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.424 8.817 -4.551 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.205 8.172 -4.605 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.018 10.003 -6.752 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.034 10.563 -5.438 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.322 9.713 -5.344 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.077 9.147 -6.838 1.00 0.00 H new ATOM 846 N VAL A 52 -1.442 6.147 -4.529 1.00 0.00 N ATOM 847 CA VAL A 52 -1.774 4.980 -3.658 1.00 0.00 C ATOM 848 C VAL A 52 -2.098 3.759 -4.526 1.00 0.00 C ATOM 849 O VAL A 52 -1.662 2.656 -4.256 1.00 0.00 O ATOM 850 CB VAL A 52 -2.988 5.331 -2.792 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.450 4.094 -2.019 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.602 6.436 -1.806 1.00 0.00 C ATOM 0 H VAL A 52 -2.109 6.918 -4.490 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.921 4.747 -3.021 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.801 5.676 -3.431 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.313 4.350 -1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.725 3.307 -2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.641 3.742 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.463 6.689 -1.188 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.788 6.088 -1.170 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.279 7.319 -2.357 1.00 0.00 H new ATOM 862 N CYS A 53 -2.862 3.947 -5.564 1.00 0.00 N ATOM 863 CA CYS A 53 -3.221 2.799 -6.451 1.00 0.00 C ATOM 864 C CYS A 53 -1.948 2.203 -7.058 1.00 0.00 C ATOM 865 O CYS A 53 -1.782 1.002 -7.139 1.00 0.00 O ATOM 866 CB CYS A 53 -4.129 3.299 -7.578 1.00 0.00 C ATOM 867 SG CYS A 53 -4.983 1.894 -8.334 1.00 0.00 S ATOM 0 H CYS A 53 -3.256 4.847 -5.840 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.738 2.037 -5.869 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.855 4.011 -7.186 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.539 3.826 -8.328 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.222 0.841 -8.276 1.00 0.00 H new ATOM 873 N ASN A 54 -1.050 3.042 -7.485 1.00 0.00 N ATOM 874 CA ASN A 54 0.220 2.546 -8.092 1.00 0.00 C ATOM 875 C ASN A 54 1.031 1.795 -7.032 1.00 0.00 C ATOM 876 O ASN A 54 1.631 0.772 -7.296 1.00 0.00 O ATOM 877 CB ASN A 54 1.035 3.740 -8.594 1.00 0.00 C ATOM 878 CG ASN A 54 0.345 4.367 -9.806 1.00 0.00 C ATOM 879 OD1 ASN A 54 0.375 5.570 -9.981 1.00 0.00 O ATOM 880 ND2 ASN A 54 -0.272 3.600 -10.661 1.00 0.00 N ATOM 0 H ASN A 54 -1.139 4.057 -7.441 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.007 1.876 -8.922 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.139 4.480 -7.800 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.041 3.418 -8.863 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.729 4.009 -11.476 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.298 2.591 -10.515 1.00 0.00 H new ATOM 887 N TRP A 55 1.052 2.307 -5.835 1.00 0.00 N ATOM 888 CA TRP A 55 1.821 1.640 -4.743 1.00 0.00 C ATOM 889 C TRP A 55 1.236 0.250 -4.479 1.00 0.00 C ATOM 890 O TRP A 55 1.947 -0.705 -4.252 1.00 0.00 O ATOM 891 CB TRP A 55 1.720 2.478 -3.466 1.00 0.00 C ATOM 892 CG TRP A 55 2.373 1.745 -2.335 1.00 0.00 C ATOM 893 CD1 TRP A 55 3.664 1.883 -1.960 1.00 0.00 C ATOM 894 CD2 TRP A 55 1.791 0.752 -1.438 1.00 0.00 C ATOM 895 NE1 TRP A 55 3.911 1.051 -0.885 1.00 0.00 N ATOM 896 CE2 TRP A 55 2.788 0.332 -0.526 1.00 0.00 C ATOM 897 CE3 TRP A 55 0.506 0.190 -1.322 1.00 0.00 C ATOM 898 CZ2 TRP A 55 2.524 -0.619 0.460 1.00 0.00 C ATOM 899 CZ3 TRP A 55 0.238 -0.769 -0.334 1.00 0.00 C ATOM 900 CH2 TRP A 55 1.242 -1.170 0.557 1.00 0.00 C ATOM 0 H TRP A 55 0.568 3.163 -5.562 1.00 0.00 H new ATOM 0 HA TRP A 55 2.865 1.546 -5.041 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.202 3.445 -3.613 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.674 2.676 -3.230 1.00 0.00 H new ATOM 0 HD1 TRP A 55 4.386 2.538 -2.425 1.00 0.00 H new ATOM 0 HE1 TRP A 55 4.813 0.977 -0.414 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -0.278 0.499 -1.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.302 -0.927 1.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.749 -1.201 -0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 55 1.026 -1.905 1.319 1.00 0.00 H new ATOM 911 N PHE A 56 -0.060 0.136 -4.497 1.00 0.00 N ATOM 912 CA PHE A 56 -0.699 -1.188 -4.237 1.00 0.00 C ATOM 913 C PHE A 56 -0.265 -2.201 -5.301 1.00 0.00 C ATOM 914 O PHE A 56 0.076 -3.324 -5.000 1.00 0.00 O ATOM 915 CB PHE A 56 -2.234 -1.024 -4.285 1.00 0.00 C ATOM 916 CG PHE A 56 -2.778 -0.802 -2.897 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.788 -1.863 -1.988 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.263 0.453 -2.517 1.00 0.00 C ATOM 919 CE1 PHE A 56 -3.282 -1.672 -0.695 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.758 0.647 -1.223 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.767 -0.418 -0.313 1.00 0.00 C ATOM 0 H PHE A 56 -0.708 0.902 -4.680 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.391 -1.550 -3.256 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.497 -0.182 -4.925 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.688 -1.912 -4.724 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.414 -2.832 -2.285 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.256 1.272 -3.221 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.289 -2.492 0.008 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.132 1.616 -0.926 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.150 -0.270 0.686 1.00 0.00 H new ATOM 931 N ILE A 57 -0.305 -1.819 -6.540 1.00 0.00 N ATOM 932 CA ILE A 57 0.069 -2.775 -7.624 1.00 0.00 C ATOM 933 C ILE A 57 1.528 -3.221 -7.467 1.00 0.00 C ATOM 934 O ILE A 57 1.843 -4.395 -7.524 1.00 0.00 O ATOM 935 CB ILE A 57 -0.093 -2.068 -8.972 1.00 0.00 C ATOM 936 CG1 ILE A 57 -1.570 -1.738 -9.204 1.00 0.00 C ATOM 937 CG2 ILE A 57 0.407 -2.979 -10.095 1.00 0.00 C ATOM 938 CD1 ILE A 57 -1.709 -0.794 -10.401 1.00 0.00 C ATOM 0 H ILE A 57 -0.579 -0.889 -6.855 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.575 -3.653 -7.568 1.00 0.00 H new ATOM 0 HB ILE A 57 0.489 -1.147 -8.967 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.133 -2.654 -9.384 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.993 -1.274 -8.313 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.290 -2.473 -11.053 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.460 -3.212 -9.933 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.172 -3.902 -10.100 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.762 -0.563 -10.562 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.161 0.127 -10.203 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.303 -1.274 -11.292 1.00 0.00 H new ATOM 950 N ASN A 58 2.419 -2.292 -7.285 1.00 0.00 N ATOM 951 CA ASN A 58 3.861 -2.651 -7.140 1.00 0.00 C ATOM 952 C ASN A 58 4.132 -3.247 -5.753 1.00 0.00 C ATOM 953 O ASN A 58 4.841 -4.224 -5.608 1.00 0.00 O ATOM 954 CB ASN A 58 4.703 -1.387 -7.313 1.00 0.00 C ATOM 955 CG ASN A 58 6.186 -1.729 -7.151 1.00 0.00 C ATOM 956 OD1 ASN A 58 6.610 -2.817 -7.490 1.00 0.00 O ATOM 957 ND2 ASN A 58 6.997 -0.841 -6.644 1.00 0.00 N ATOM 0 H ASN A 58 2.214 -1.294 -7.230 1.00 0.00 H new ATOM 0 HA ASN A 58 4.121 -3.391 -7.897 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.526 -0.952 -8.297 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.410 -0.639 -6.576 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.987 -1.060 -6.532 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.641 0.072 -6.360 1.00 0.00 H new ATOM 964 N ALA A 59 3.587 -2.648 -4.732 1.00 0.00 N ATOM 965 CA ALA A 59 3.822 -3.148 -3.344 1.00 0.00 C ATOM 966 C ALA A 59 3.145 -4.502 -3.123 1.00 0.00 C ATOM 967 O ALA A 59 3.757 -5.440 -2.664 1.00 0.00 O ATOM 968 CB ALA A 59 3.236 -2.147 -2.346 1.00 0.00 C ATOM 0 H ALA A 59 2.984 -1.828 -4.797 1.00 0.00 H new ATOM 0 HA ALA A 59 4.896 -3.261 -3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.404 -2.505 -1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.721 -1.179 -2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.165 -2.042 -2.522 1.00 0.00 H new ATOM 974 N ARG A 60 1.881 -4.603 -3.429 1.00 0.00 N ATOM 975 CA ARG A 60 1.161 -5.896 -3.210 1.00 0.00 C ATOM 976 C ARG A 60 1.807 -7.001 -4.047 1.00 0.00 C ATOM 977 O ARG A 60 2.038 -8.096 -3.578 1.00 0.00 O ATOM 978 CB ARG A 60 -0.302 -5.738 -3.637 1.00 0.00 C ATOM 979 CG ARG A 60 -1.076 -7.015 -3.312 1.00 0.00 C ATOM 980 CD ARG A 60 -2.567 -6.806 -3.594 1.00 0.00 C ATOM 981 NE ARG A 60 -2.779 -6.588 -5.057 1.00 0.00 N ATOM 982 CZ ARG A 60 -2.965 -7.601 -5.866 1.00 0.00 C ATOM 983 NH1 ARG A 60 -2.941 -8.825 -5.412 1.00 0.00 N ATOM 984 NH2 ARG A 60 -3.173 -7.383 -7.135 1.00 0.00 N ATOM 0 H ARG A 60 1.314 -3.851 -3.820 1.00 0.00 H new ATOM 0 HA ARG A 60 1.217 -6.162 -2.154 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.751 -4.889 -3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.358 -5.529 -4.705 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.696 -7.843 -3.910 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.929 -7.284 -2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.135 -7.674 -3.260 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.936 -5.948 -3.032 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.779 -5.639 -5.430 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.776 -8.998 -4.420 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.087 -9.608 -6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.190 -6.428 -7.492 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.319 -8.168 -7.770 1.00 0.00 H new ATOM 998 N ARG A 61 2.101 -6.719 -5.283 1.00 0.00 N ATOM 999 CA ARG A 61 2.732 -7.746 -6.166 1.00 0.00 C ATOM 1000 C ARG A 61 4.138 -8.084 -5.656 1.00 0.00 C ATOM 1001 O ARG A 61 4.598 -9.205 -5.753 1.00 0.00 O ATOM 1002 CB ARG A 61 2.824 -7.204 -7.592 1.00 0.00 C ATOM 1003 CG ARG A 61 3.382 -8.290 -8.518 1.00 0.00 C ATOM 1004 CD ARG A 61 3.448 -7.763 -9.953 1.00 0.00 C ATOM 1005 NE ARG A 61 2.067 -7.487 -10.451 1.00 0.00 N ATOM 1006 CZ ARG A 61 1.272 -8.470 -10.786 1.00 0.00 C ATOM 1007 NH1 ARG A 61 1.665 -9.712 -10.672 1.00 0.00 N ATOM 1008 NH2 ARG A 61 0.075 -8.207 -11.233 1.00 0.00 N ATOM 0 H ARG A 61 1.932 -5.816 -5.726 1.00 0.00 H new ATOM 0 HA ARG A 61 2.122 -8.649 -6.156 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.839 -6.889 -7.936 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.467 -6.324 -7.617 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.376 -8.590 -8.185 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.750 -9.177 -8.475 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.047 -6.853 -9.989 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.938 -8.493 -10.597 1.00 0.00 H new ATOM 0 HE ARG A 61 1.741 -6.524 -10.530 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.599 -9.921 -10.319 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.038 -10.472 -10.936 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.236 -7.239 -11.320 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.550 -8.969 -11.496 1.00 0.00 H new ATOM 1022 N ARG A 62 4.835 -7.111 -5.140 1.00 0.00 N ATOM 1023 CA ARG A 62 6.221 -7.355 -4.639 1.00 0.00 C ATOM 1024 C ARG A 62 6.182 -7.827 -3.180 1.00 0.00 C ATOM 1025 O ARG A 62 7.164 -8.303 -2.643 1.00 0.00 O ATOM 1026 CB ARG A 62 7.015 -6.050 -4.731 1.00 0.00 C ATOM 1027 CG ARG A 62 8.508 -6.340 -4.555 1.00 0.00 C ATOM 1028 CD ARG A 62 9.318 -5.051 -4.753 1.00 0.00 C ATOM 1029 NE ARG A 62 9.010 -4.089 -3.655 1.00 0.00 N ATOM 1030 CZ ARG A 62 9.510 -2.879 -3.673 1.00 0.00 C ATOM 1031 NH1 ARG A 62 10.275 -2.494 -4.660 1.00 0.00 N ATOM 1032 NH2 ARG A 62 9.243 -2.054 -2.699 1.00 0.00 N ATOM 0 H ARG A 62 4.504 -6.151 -5.042 1.00 0.00 H new ATOM 0 HA ARG A 62 6.695 -8.127 -5.245 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.839 -5.573 -5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.677 -5.353 -3.964 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.693 -6.747 -3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.828 -7.095 -5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 62 10.384 -5.278 -4.762 1.00 0.00 H new ATOM 0 HD3 ARG A 62 9.079 -4.605 -5.718 1.00 0.00 H new ATOM 0 HE ARG A 62 8.406 -4.376 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.486 -3.138 -5.423 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.661 -1.550 -4.668 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.647 -2.352 -1.927 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.630 -1.111 -2.709 1.00 0.00 H new ATOM 1046 N LEU A 63 5.057 -7.693 -2.532 1.00 0.00 N ATOM 1047 CA LEU A 63 4.949 -8.125 -1.101 1.00 0.00 C ATOM 1048 C LEU A 63 4.305 -9.509 -1.012 1.00 0.00 C ATOM 1049 O LEU A 63 4.611 -10.288 -0.135 1.00 0.00 O ATOM 1050 CB LEU A 63 4.073 -7.118 -0.348 1.00 0.00 C ATOM 1051 CG LEU A 63 4.876 -5.840 -0.068 1.00 0.00 C ATOM 1052 CD1 LEU A 63 3.919 -4.705 0.320 1.00 0.00 C ATOM 1053 CD2 LEU A 63 5.883 -6.076 1.079 1.00 0.00 C ATOM 0 H LEU A 63 4.203 -7.302 -2.930 1.00 0.00 H new ATOM 0 HA LEU A 63 5.946 -8.169 -0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.187 -6.880 -0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.726 -7.553 0.589 1.00 0.00 H new ATOM 0 HG LEU A 63 5.425 -5.568 -0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.491 -3.799 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.221 -4.522 -0.497 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.364 -4.987 1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.444 -5.160 1.265 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.345 -6.361 1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.572 -6.873 0.800 1.00 0.00 H new ATOM 1065 N LEU A 64 3.416 -9.819 -1.904 1.00 0.00 N ATOM 1066 CA LEU A 64 2.746 -11.152 -1.852 1.00 0.00 C ATOM 1067 C LEU A 64 3.785 -12.280 -1.931 1.00 0.00 C ATOM 1068 O LEU A 64 3.739 -13.215 -1.158 1.00 0.00 O ATOM 1069 CB LEU A 64 1.739 -11.269 -3.024 1.00 0.00 C ATOM 1070 CG LEU A 64 0.307 -11.409 -2.497 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.139 -10.095 -1.837 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.627 -11.750 -3.664 1.00 0.00 C ATOM 0 H LEU A 64 3.120 -9.212 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 64 2.212 -11.245 -0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.812 -10.388 -3.662 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.990 -12.132 -3.641 1.00 0.00 H new ATOM 0 HG LEU A 64 0.268 -12.205 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.158 -10.202 -1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.528 -9.860 -1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.104 -9.289 -2.570 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.648 -11.851 -3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.587 -10.954 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.312 -12.688 -4.120 1.00 0.00 H new ATOM 1084 N PRO A 65 4.695 -12.215 -2.865 1.00 0.00 N ATOM 1085 CA PRO A 65 5.719 -13.284 -3.033 1.00 0.00 C ATOM 1086 C PRO A 65 6.499 -13.537 -1.738 1.00 0.00 C ATOM 1087 O PRO A 65 6.610 -14.652 -1.263 1.00 0.00 O ATOM 1088 CB PRO A 65 6.660 -12.732 -4.123 1.00 0.00 C ATOM 1089 CG PRO A 65 5.882 -11.669 -4.839 1.00 0.00 C ATOM 1090 CD PRO A 65 4.855 -11.129 -3.843 1.00 0.00 C ATOM 0 HA PRO A 65 5.266 -14.240 -3.296 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.569 -12.321 -3.683 1.00 0.00 H new ATOM 0 HB3 PRO A 65 6.967 -13.521 -4.810 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.542 -10.873 -5.184 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.388 -12.078 -5.720 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.205 -10.213 -3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.911 -10.892 -4.333 1.00 0.00 H new