USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 449 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 64 HIS : no HD1:sc= -0.132 K(o=-0.13,f=-0.71) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0.399 USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 85 ASN : amide:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 91 LYS NZ :NH3+ 171:sc= 1.81 (180deg=1.68) USER MOD Single : A 92 LYS NZ :NH3+ 161:sc= 1.29 (180deg=1.15) USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD Single : A 101 MET CE :methyl -168:sc= -0.0219 (180deg=-0.282) USER MOD Single : A 102 SER OG : rot 180:sc= 0.19 USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 180:sc= 0.363 USER MOD Single : A 112 HIS : no HD1:sc= -0.743 K(o=-0.74,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 218 N ALA A 61 -13.575 11.803 -8.383 1.00 0.00 N ATOM 219 CA ALA A 61 -12.858 10.774 -7.622 1.00 0.00 C ATOM 220 C ALA A 61 -13.704 10.143 -6.502 1.00 0.00 C ATOM 221 O ALA A 61 -14.539 10.816 -5.887 1.00 0.00 O ATOM 222 CB ALA A 61 -11.590 11.395 -7.037 1.00 0.00 C ATOM 0 HA ALA A 61 -12.615 9.964 -8.309 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.045 10.642 -6.468 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.960 11.765 -7.846 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.860 12.222 -6.380 1.00 0.00 H new ATOM 228 N ALA A 62 -13.442 8.868 -6.194 1.00 0.00 N ATOM 229 CA ALA A 62 -14.149 8.097 -5.171 1.00 0.00 C ATOM 230 C ALA A 62 -13.370 7.876 -3.863 1.00 0.00 C ATOM 231 O ALA A 62 -12.144 7.742 -3.851 1.00 0.00 O ATOM 232 CB ALA A 62 -14.641 6.776 -5.777 1.00 0.00 C ATOM 0 H ALA A 62 -12.712 8.332 -6.663 1.00 0.00 H new ATOM 0 HA ALA A 62 -14.999 8.704 -4.861 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -15.168 6.200 -5.016 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -15.317 6.985 -6.606 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -13.788 6.202 -6.140 1.00 0.00 H new ATOM 238 N LEU A 63 -14.118 7.802 -2.756 1.00 0.00 N ATOM 239 CA LEU A 63 -13.615 7.627 -1.389 1.00 0.00 C ATOM 240 C LEU A 63 -14.231 6.396 -0.707 1.00 0.00 C ATOM 241 O LEU A 63 -15.387 6.043 -0.951 1.00 0.00 O ATOM 242 CB LEU A 63 -13.934 8.883 -0.550 1.00 0.00 C ATOM 243 CG LEU A 63 -13.308 10.201 -1.034 1.00 0.00 C ATOM 244 CD1 LEU A 63 -13.785 11.354 -0.150 1.00 0.00 C ATOM 245 CD2 LEU A 63 -11.785 10.160 -0.966 1.00 0.00 C ATOM 0 H LEU A 63 -15.135 7.865 -2.790 1.00 0.00 H new ATOM 0 HA LEU A 63 -12.537 7.478 -1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -15.016 9.009 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -13.605 8.703 0.474 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.617 10.345 -2.069 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -13.339 12.286 -0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -14.871 11.429 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.485 11.170 0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -11.379 11.109 -1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -11.471 9.989 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -11.414 9.352 -1.597 1.00 0.00 H new ATOM 257 N HIS A 64 -13.481 5.795 0.220 1.00 0.00 N ATOM 258 CA HIS A 64 -14.022 4.882 1.232 1.00 0.00 C ATOM 259 C HIS A 64 -14.875 5.666 2.240 1.00 0.00 C ATOM 260 O HIS A 64 -14.432 6.693 2.756 1.00 0.00 O ATOM 261 CB HIS A 64 -12.862 4.182 1.952 1.00 0.00 C ATOM 262 CG HIS A 64 -12.107 3.180 1.117 1.00 0.00 C ATOM 263 ND1 HIS A 64 -12.580 1.916 0.754 1.00 0.00 N ATOM 264 CD2 HIS A 64 -10.832 3.329 0.656 1.00 0.00 C ATOM 265 CE1 HIS A 64 -11.571 1.331 0.084 1.00 0.00 C ATOM 266 NE2 HIS A 64 -10.509 2.153 0.015 1.00 0.00 N ATOM 0 H HIS A 64 -12.472 5.929 0.291 1.00 0.00 H new ATOM 0 HA HIS A 64 -14.652 4.134 0.751 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -12.162 4.940 2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -13.254 3.676 2.834 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -10.200 4.197 0.771 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -11.609 0.338 -0.340 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -9.618 1.942 -0.434 1.00 0.00 H new ATOM 274 N ALA A 65 -16.087 5.190 2.541 1.00 0.00 N ATOM 275 CA ALA A 65 -17.039 5.897 3.408 1.00 0.00 C ATOM 276 C ALA A 65 -17.004 5.451 4.886 1.00 0.00 C ATOM 277 O ALA A 65 -17.427 6.202 5.766 1.00 0.00 O ATOM 278 CB ALA A 65 -18.438 5.721 2.803 1.00 0.00 C ATOM 0 H ALA A 65 -16.438 4.299 2.189 1.00 0.00 H new ATOM 0 HA ALA A 65 -16.753 6.948 3.441 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -19.171 6.236 3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -18.455 6.142 1.798 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -18.683 4.660 2.756 1.00 0.00 H new ATOM 284 N GLU A 66 -16.517 4.236 5.169 1.00 0.00 N ATOM 285 CA GLU A 66 -16.583 3.582 6.488 1.00 0.00 C ATOM 286 C GLU A 66 -15.289 2.819 6.838 1.00 0.00 C ATOM 287 O GLU A 66 -14.475 2.502 5.966 1.00 0.00 O ATOM 288 CB GLU A 66 -17.781 2.611 6.524 1.00 0.00 C ATOM 289 CG GLU A 66 -19.164 3.283 6.480 1.00 0.00 C ATOM 290 CD GLU A 66 -19.464 4.198 7.690 1.00 0.00 C ATOM 291 OE1 GLU A 66 -18.847 4.040 8.774 1.00 0.00 O ATOM 292 OE2 GLU A 66 -20.365 5.068 7.579 1.00 0.00 O ATOM 0 H GLU A 66 -16.051 3.661 4.467 1.00 0.00 H new ATOM 0 HA GLU A 66 -16.707 4.368 7.233 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -17.700 1.926 5.680 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -17.715 2.009 7.431 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -19.240 3.872 5.566 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -19.930 2.509 6.425 1.00 0.00 H new ATOM 299 N GLY A 67 -15.115 2.500 8.126 1.00 0.00 N ATOM 300 CA GLY A 67 -13.987 1.706 8.635 1.00 0.00 C ATOM 301 C GLY A 67 -12.639 2.455 8.661 1.00 0.00 C ATOM 302 O GLY A 67 -12.610 3.683 8.540 1.00 0.00 O ATOM 0 H GLY A 67 -15.764 2.791 8.857 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -14.222 1.371 9.645 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -13.880 0.813 8.019 1.00 0.00 H new ATOM 306 N PRO A 68 -11.502 1.735 8.803 1.00 0.00 N ATOM 307 CA PRO A 68 -10.163 2.333 8.951 1.00 0.00 C ATOM 308 C PRO A 68 -9.764 3.297 7.824 1.00 0.00 C ATOM 309 O PRO A 68 -8.982 4.223 8.043 1.00 0.00 O ATOM 310 CB PRO A 68 -9.184 1.150 8.983 1.00 0.00 C ATOM 311 CG PRO A 68 -9.978 -0.047 8.468 1.00 0.00 C ATOM 312 CD PRO A 68 -11.407 0.284 8.876 1.00 0.00 C ATOM 0 HA PRO A 68 -10.151 2.942 9.855 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -8.314 1.343 8.356 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -8.816 0.972 9.993 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -9.883 -0.159 7.388 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -9.637 -0.980 8.916 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -12.126 -0.191 8.209 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -11.621 -0.074 9.883 1.00 0.00 H new ATOM 320 N LEU A 69 -10.296 3.072 6.619 1.00 0.00 N ATOM 321 CA LEU A 69 -9.984 3.836 5.410 1.00 0.00 C ATOM 322 C LEU A 69 -10.965 4.996 5.144 1.00 0.00 C ATOM 323 O LEU A 69 -10.821 5.692 4.140 1.00 0.00 O ATOM 324 CB LEU A 69 -9.896 2.851 4.232 1.00 0.00 C ATOM 325 CG LEU A 69 -8.846 1.727 4.368 1.00 0.00 C ATOM 326 CD1 LEU A 69 -8.857 0.867 3.107 1.00 0.00 C ATOM 327 CD2 LEU A 69 -7.438 2.269 4.605 1.00 0.00 C ATOM 0 H LEU A 69 -10.976 2.330 6.454 1.00 0.00 H new ATOM 0 HA LEU A 69 -9.024 4.333 5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -10.875 2.392 4.094 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -9.678 3.417 3.326 1.00 0.00 H new ATOM 0 HG LEU A 69 -9.116 1.131 5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -8.116 0.073 3.202 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -9.846 0.427 2.975 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -8.617 1.486 2.242 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -6.738 1.438 4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -7.146 2.902 3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -7.424 2.855 5.524 1.00 0.00 H new ATOM 339 N ALA A 70 -11.956 5.227 6.016 1.00 0.00 N ATOM 340 CA ALA A 70 -12.946 6.294 5.847 1.00 0.00 C ATOM 341 C ALA A 70 -12.289 7.660 5.544 1.00 0.00 C ATOM 342 O ALA A 70 -11.426 8.133 6.291 1.00 0.00 O ATOM 343 CB ALA A 70 -13.831 6.373 7.094 1.00 0.00 C ATOM 0 H ALA A 70 -12.092 4.674 6.863 1.00 0.00 H new ATOM 0 HA ALA A 70 -13.562 6.050 4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -14.567 7.167 6.968 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -14.344 5.422 7.237 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -13.213 6.587 7.966 1.00 0.00 H new ATOM 349 N GLY A 71 -12.707 8.295 4.442 1.00 0.00 N ATOM 350 CA GLY A 71 -12.164 9.567 3.953 1.00 0.00 C ATOM 351 C GLY A 71 -11.032 9.468 2.929 1.00 0.00 C ATOM 352 O GLY A 71 -10.578 10.506 2.445 1.00 0.00 O ATOM 0 H GLY A 71 -13.452 7.928 3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -12.979 10.139 3.509 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -11.803 10.137 4.809 1.00 0.00 H new ATOM 356 N LEU A 72 -10.563 8.260 2.596 1.00 0.00 N ATOM 357 CA LEU A 72 -9.390 8.041 1.740 1.00 0.00 C ATOM 358 C LEU A 72 -9.771 7.516 0.331 1.00 0.00 C ATOM 359 O LEU A 72 -10.821 6.888 0.195 1.00 0.00 O ATOM 360 CB LEU A 72 -8.438 7.085 2.482 1.00 0.00 C ATOM 361 CG LEU A 72 -8.035 7.470 3.921 1.00 0.00 C ATOM 362 CD1 LEU A 72 -6.988 6.474 4.418 1.00 0.00 C ATOM 363 CD2 LEU A 72 -7.458 8.884 4.027 1.00 0.00 C ATOM 0 H LEU A 72 -10.994 7.393 2.918 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.890 8.992 1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -8.904 6.100 2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -7.528 6.988 1.890 1.00 0.00 H new ATOM 0 HG LEU A 72 -8.940 7.445 4.529 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -6.693 6.733 5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -7.409 5.468 4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -6.115 6.509 3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -7.195 9.093 5.064 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -6.567 8.961 3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -8.201 9.606 3.689 1.00 0.00 H new ATOM 375 N PRO A 73 -8.945 7.732 -0.719 1.00 0.00 N ATOM 376 CA PRO A 73 -9.184 7.217 -2.082 1.00 0.00 C ATOM 377 C PRO A 73 -9.358 5.702 -2.125 1.00 0.00 C ATOM 378 O PRO A 73 -8.676 4.966 -1.413 1.00 0.00 O ATOM 379 CB PRO A 73 -7.958 7.628 -2.908 1.00 0.00 C ATOM 380 CG PRO A 73 -6.865 7.782 -1.850 1.00 0.00 C ATOM 381 CD PRO A 73 -7.637 8.380 -0.682 1.00 0.00 C ATOM 0 HA PRO A 73 -10.114 7.630 -2.473 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -7.699 6.872 -3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -8.130 8.558 -3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -6.410 6.826 -1.591 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.061 8.437 -2.186 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -7.130 8.191 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -7.730 9.461 -0.783 1.00 0.00 H new ATOM 389 N VAL A 74 -10.220 5.224 -3.023 1.00 0.00 N ATOM 390 CA VAL A 74 -10.368 3.781 -3.277 1.00 0.00 C ATOM 391 C VAL A 74 -9.242 3.252 -4.182 1.00 0.00 C ATOM 392 O VAL A 74 -8.845 2.094 -4.047 1.00 0.00 O ATOM 393 CB VAL A 74 -11.774 3.457 -3.824 1.00 0.00 C ATOM 394 CG1 VAL A 74 -12.004 1.951 -3.987 1.00 0.00 C ATOM 395 CG2 VAL A 74 -12.865 3.959 -2.864 1.00 0.00 C ATOM 0 H VAL A 74 -10.830 5.812 -3.590 1.00 0.00 H new ATOM 0 HA VAL A 74 -10.271 3.256 -2.327 1.00 0.00 H new ATOM 0 HB VAL A 74 -11.831 3.953 -4.793 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -13.008 1.776 -4.375 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -11.270 1.544 -4.683 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.898 1.460 -3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -13.847 3.719 -3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -12.747 3.476 -1.894 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -12.776 5.039 -2.745 1.00 0.00 H new ATOM 405 N THR A 75 -8.686 4.095 -5.065 1.00 0.00 N ATOM 406 CA THR A 75 -7.679 3.714 -6.079 1.00 0.00 C ATOM 407 C THR A 75 -6.597 4.783 -6.252 1.00 0.00 C ATOM 408 O THR A 75 -6.782 5.935 -5.855 1.00 0.00 O ATOM 409 CB THR A 75 -8.337 3.427 -7.448 1.00 0.00 C ATOM 410 OG1 THR A 75 -8.530 4.630 -8.167 1.00 0.00 O ATOM 411 CG2 THR A 75 -9.689 2.722 -7.353 1.00 0.00 C ATOM 0 H THR A 75 -8.927 5.086 -5.098 1.00 0.00 H new ATOM 0 HA THR A 75 -7.207 2.804 -5.709 1.00 0.00 H new ATOM 0 HB THR A 75 -7.644 2.759 -7.959 1.00 0.00 H new ATOM 0 HG1 THR A 75 -8.946 4.431 -9.032 1.00 0.00 H new ATOM 0 HG21 THR A 75 -10.084 2.557 -8.355 1.00 0.00 H new ATOM 0 HG22 THR A 75 -9.565 1.763 -6.849 1.00 0.00 H new ATOM 0 HG23 THR A 75 -10.384 3.342 -6.787 1.00 0.00 H new ATOM 419 N ARG A 76 -5.473 4.445 -6.908 1.00 0.00 N ATOM 420 CA ARG A 76 -4.434 5.447 -7.237 1.00 0.00 C ATOM 421 C ARG A 76 -4.929 6.510 -8.227 1.00 0.00 C ATOM 422 O ARG A 76 -4.486 7.650 -8.156 1.00 0.00 O ATOM 423 CB ARG A 76 -3.113 4.768 -7.664 1.00 0.00 C ATOM 424 CG ARG A 76 -3.103 4.195 -9.093 1.00 0.00 C ATOM 425 CD ARG A 76 -1.728 3.619 -9.455 1.00 0.00 C ATOM 426 NE ARG A 76 -1.488 2.293 -8.850 1.00 0.00 N ATOM 427 CZ ARG A 76 -0.369 1.596 -8.940 1.00 0.00 C ATOM 428 NH1 ARG A 76 0.729 2.096 -9.430 1.00 0.00 N ATOM 429 NH2 ARG A 76 -0.330 0.360 -8.526 1.00 0.00 N ATOM 0 H ARG A 76 -5.258 3.498 -7.220 1.00 0.00 H new ATOM 0 HA ARG A 76 -4.213 6.000 -6.324 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -2.305 5.494 -7.575 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -2.895 3.961 -6.964 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -3.860 3.416 -9.179 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -3.369 4.978 -9.803 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -1.646 3.539 -10.539 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -0.951 4.310 -9.126 1.00 0.00 H new ATOM 0 HE ARG A 76 -2.253 1.879 -8.316 1.00 0.00 H new ATOM 0 HH11 ARG A 76 0.746 3.060 -9.762 1.00 0.00 H new ATOM 0 HH12 ARG A 76 1.572 1.523 -9.482 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -1.165 -0.072 -8.131 1.00 0.00 H new ATOM 0 HH22 ARG A 76 0.536 -0.175 -8.597 1.00 0.00 H new ATOM 443 N SER A 77 -5.909 6.174 -9.074 1.00 0.00 N ATOM 444 CA SER A 77 -6.578 7.139 -9.960 1.00 0.00 C ATOM 445 C SER A 77 -7.442 8.124 -9.165 1.00 0.00 C ATOM 446 O SER A 77 -7.325 9.336 -9.359 1.00 0.00 O ATOM 447 CB SER A 77 -7.407 6.399 -11.015 1.00 0.00 C ATOM 448 OG SER A 77 -7.881 7.312 -11.993 1.00 0.00 O ATOM 0 H SER A 77 -6.263 5.222 -9.166 1.00 0.00 H new ATOM 0 HA SER A 77 -5.812 7.724 -10.470 1.00 0.00 H new ATOM 0 HB2 SER A 77 -6.800 5.628 -11.490 1.00 0.00 H new ATOM 0 HB3 SER A 77 -8.248 5.895 -10.539 1.00 0.00 H new ATOM 0 HG SER A 77 -8.408 6.829 -12.663 1.00 0.00 H new ATOM 454 N ASP A 78 -8.214 7.648 -8.173 1.00 0.00 N ATOM 455 CA ASP A 78 -8.947 8.544 -7.268 1.00 0.00 C ATOM 456 C ASP A 78 -7.981 9.432 -6.477 1.00 0.00 C ATOM 457 O ASP A 78 -8.205 10.632 -6.376 1.00 0.00 O ATOM 458 CB ASP A 78 -9.863 7.775 -6.306 1.00 0.00 C ATOM 459 CG ASP A 78 -10.952 6.971 -7.025 1.00 0.00 C ATOM 460 OD1 ASP A 78 -11.612 7.530 -7.934 1.00 0.00 O ATOM 461 OD2 ASP A 78 -11.201 5.816 -6.613 1.00 0.00 O ATOM 0 H ASP A 78 -8.345 6.655 -7.980 1.00 0.00 H new ATOM 0 HA ASP A 78 -9.579 9.174 -7.894 1.00 0.00 H new ATOM 0 HB2 ASP A 78 -9.259 7.098 -5.702 1.00 0.00 H new ATOM 0 HB3 ASP A 78 -10.333 8.480 -5.620 1.00 0.00 H new ATOM 466 N ALA A 79 -6.866 8.885 -5.984 1.00 0.00 N ATOM 467 CA ALA A 79 -5.837 9.646 -5.271 1.00 0.00 C ATOM 468 C ALA A 79 -5.200 10.750 -6.144 1.00 0.00 C ATOM 469 O ALA A 79 -5.132 11.909 -5.735 1.00 0.00 O ATOM 470 CB ALA A 79 -4.797 8.640 -4.763 1.00 0.00 C ATOM 0 H ALA A 79 -6.651 7.892 -6.070 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.287 10.181 -4.435 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.011 9.170 -4.225 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.278 7.926 -4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.362 8.108 -5.609 1.00 0.00 H new ATOM 476 N ARG A 80 -4.805 10.414 -7.380 1.00 0.00 N ATOM 477 CA ARG A 80 -4.280 11.339 -8.405 1.00 0.00 C ATOM 478 C ARG A 80 -5.271 12.459 -8.718 1.00 0.00 C ATOM 479 O ARG A 80 -4.882 13.623 -8.748 1.00 0.00 O ATOM 480 CB ARG A 80 -3.887 10.483 -9.632 1.00 0.00 C ATOM 481 CG ARG A 80 -3.325 11.239 -10.848 1.00 0.00 C ATOM 482 CD ARG A 80 -4.401 11.645 -11.868 1.00 0.00 C ATOM 483 NE ARG A 80 -3.781 12.173 -13.102 1.00 0.00 N ATOM 484 CZ ARG A 80 -4.403 12.555 -14.207 1.00 0.00 C ATOM 485 NH1 ARG A 80 -5.698 12.494 -14.334 1.00 0.00 N ATOM 486 NH2 ARG A 80 -3.728 13.010 -15.222 1.00 0.00 N ATOM 0 H ARG A 80 -4.843 9.450 -7.711 1.00 0.00 H new ATOM 0 HA ARG A 80 -3.396 11.866 -8.046 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -3.145 9.751 -9.313 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -4.766 9.925 -9.954 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -2.807 12.134 -10.502 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -2.583 10.613 -11.344 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -5.024 10.784 -12.108 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -5.055 12.400 -11.432 1.00 0.00 H new ATOM 0 HE ARG A 80 -2.764 12.252 -13.102 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -6.270 12.142 -13.566 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -6.140 12.798 -15.201 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -2.711 13.075 -15.171 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -4.215 13.302 -16.069 1.00 0.00 H new ATOM 500 N VAL A 81 -6.554 12.136 -8.889 1.00 0.00 N ATOM 501 CA VAL A 81 -7.607 13.131 -9.157 1.00 0.00 C ATOM 502 C VAL A 81 -7.955 13.957 -7.912 1.00 0.00 C ATOM 503 O VAL A 81 -8.172 15.156 -8.051 1.00 0.00 O ATOM 504 CB VAL A 81 -8.849 12.466 -9.786 1.00 0.00 C ATOM 505 CG1 VAL A 81 -10.021 13.444 -9.954 1.00 0.00 C ATOM 506 CG2 VAL A 81 -8.525 11.932 -11.188 1.00 0.00 C ATOM 0 H VAL A 81 -6.898 11.177 -8.846 1.00 0.00 H new ATOM 0 HA VAL A 81 -7.212 13.838 -9.886 1.00 0.00 H new ATOM 0 HB VAL A 81 -9.130 11.665 -9.102 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -10.868 12.923 -10.401 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -10.310 13.837 -8.979 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -9.718 14.267 -10.602 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -9.414 11.467 -11.615 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -8.205 12.756 -11.826 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -7.726 11.194 -11.120 1.00 0.00 H new ATOM 516 N LEU A 82 -7.934 13.398 -6.695 1.00 0.00 N ATOM 517 CA LEU A 82 -8.120 14.183 -5.462 1.00 0.00 C ATOM 518 C LEU A 82 -7.001 15.219 -5.286 1.00 0.00 C ATOM 519 O LEU A 82 -7.293 16.388 -5.040 1.00 0.00 O ATOM 520 CB LEU A 82 -8.194 13.238 -4.247 1.00 0.00 C ATOM 521 CG LEU A 82 -9.520 12.462 -4.145 1.00 0.00 C ATOM 522 CD1 LEU A 82 -9.339 11.270 -3.216 1.00 0.00 C ATOM 523 CD2 LEU A 82 -10.670 13.321 -3.616 1.00 0.00 C ATOM 0 H LEU A 82 -7.790 12.401 -6.535 1.00 0.00 H new ATOM 0 HA LEU A 82 -9.059 14.731 -5.539 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.370 12.526 -4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -8.053 13.820 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.779 12.142 -5.154 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.277 10.720 -3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.564 10.614 -3.612 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.046 11.621 -2.226 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -11.579 12.721 -3.566 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -10.422 13.688 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -10.830 14.167 -4.285 1.00 0.00 H new ATOM 535 N ILE A 83 -5.736 14.829 -5.496 1.00 0.00 N ATOM 536 CA ILE A 83 -4.596 15.767 -5.463 1.00 0.00 C ATOM 537 C ILE A 83 -4.738 16.824 -6.568 1.00 0.00 C ATOM 538 O ILE A 83 -4.545 18.011 -6.308 1.00 0.00 O ATOM 539 CB ILE A 83 -3.249 15.013 -5.562 1.00 0.00 C ATOM 540 CG1 ILE A 83 -3.036 14.094 -4.332 1.00 0.00 C ATOM 541 CG2 ILE A 83 -2.085 16.018 -5.672 1.00 0.00 C ATOM 542 CD1 ILE A 83 -1.963 13.020 -4.552 1.00 0.00 C ATOM 0 H ILE A 83 -5.471 13.864 -5.692 1.00 0.00 H new ATOM 0 HA ILE A 83 -4.604 16.284 -4.504 1.00 0.00 H new ATOM 0 HB ILE A 83 -3.274 14.391 -6.457 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -2.756 14.706 -3.475 1.00 0.00 H new ATOM 0 HG13 ILE A 83 -3.980 13.609 -4.083 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -1.142 15.476 -5.741 1.00 0.00 H new ATOM 0 HG22 ILE A 83 -2.217 16.632 -6.563 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -2.072 16.658 -4.790 1.00 0.00 H new ATOM 0 HD11 ILE A 83 -1.866 12.413 -3.652 1.00 0.00 H new ATOM 0 HD12 ILE A 83 -2.251 12.384 -5.389 1.00 0.00 H new ATOM 0 HD13 ILE A 83 -1.009 13.499 -4.771 1.00 0.00 H new ATOM 554 N PHE A 84 -5.123 16.420 -7.786 1.00 0.00 N ATOM 555 CA PHE A 84 -5.360 17.349 -8.895 1.00 0.00 C ATOM 556 C PHE A 84 -6.461 18.374 -8.574 1.00 0.00 C ATOM 557 O PHE A 84 -6.245 19.573 -8.725 1.00 0.00 O ATOM 558 CB PHE A 84 -5.721 16.557 -10.163 1.00 0.00 C ATOM 559 CG PHE A 84 -6.030 17.378 -11.407 1.00 0.00 C ATOM 560 CD1 PHE A 84 -5.464 18.654 -11.610 1.00 0.00 C ATOM 561 CD2 PHE A 84 -6.904 16.856 -12.380 1.00 0.00 C ATOM 562 CE1 PHE A 84 -5.748 19.388 -12.771 1.00 0.00 C ATOM 563 CE2 PHE A 84 -7.200 17.595 -13.540 1.00 0.00 C ATOM 564 CZ PHE A 84 -6.619 18.859 -13.741 1.00 0.00 C ATOM 0 H PHE A 84 -5.278 15.441 -8.028 1.00 0.00 H new ATOM 0 HA PHE A 84 -4.441 17.911 -9.059 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -4.894 15.885 -10.393 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -6.587 15.933 -9.941 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -4.805 19.071 -10.863 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -7.350 15.883 -12.235 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -5.298 20.359 -12.920 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -7.876 17.190 -14.278 1.00 0.00 H new ATOM 0 HZ PHE A 84 -6.840 19.422 -14.636 1.00 0.00 H new ATOM 574 N ASN A 85 -7.630 17.929 -8.108 1.00 0.00 N ATOM 575 CA ASN A 85 -8.767 18.816 -7.863 1.00 0.00 C ATOM 576 C ASN A 85 -8.533 19.720 -6.635 1.00 0.00 C ATOM 577 O ASN A 85 -8.986 20.866 -6.618 1.00 0.00 O ATOM 578 CB ASN A 85 -10.038 17.956 -7.719 1.00 0.00 C ATOM 579 CG ASN A 85 -11.318 18.696 -8.086 1.00 0.00 C ATOM 580 OD1 ASN A 85 -12.065 18.269 -8.954 1.00 0.00 O ATOM 581 ND2 ASN A 85 -11.625 19.807 -7.453 1.00 0.00 N ATOM 0 H ASN A 85 -7.814 16.949 -7.891 1.00 0.00 H new ATOM 0 HA ASN A 85 -8.889 19.493 -8.708 1.00 0.00 H new ATOM 0 HB2 ASN A 85 -9.944 17.074 -8.352 1.00 0.00 H new ATOM 0 HB3 ASN A 85 -10.114 17.604 -6.690 1.00 0.00 H new ATOM 0 HD21 ASN A 85 -12.482 20.307 -7.687 1.00 0.00 H new ATOM 0 HD22 ASN A 85 -11.006 20.168 -6.728 1.00 0.00 H new ATOM 588 N GLU A 86 -7.809 19.228 -5.622 1.00 0.00 N ATOM 589 CA GLU A 86 -7.352 20.033 -4.485 1.00 0.00 C ATOM 590 C GLU A 86 -6.367 21.117 -4.942 1.00 0.00 C ATOM 591 O GLU A 86 -6.579 22.290 -4.628 1.00 0.00 O ATOM 592 CB GLU A 86 -6.731 19.119 -3.416 1.00 0.00 C ATOM 593 CG GLU A 86 -6.289 19.889 -2.166 1.00 0.00 C ATOM 594 CD GLU A 86 -5.771 18.919 -1.087 1.00 0.00 C ATOM 595 OE1 GLU A 86 -4.561 18.580 -1.101 1.00 0.00 O ATOM 596 OE2 GLU A 86 -6.563 18.499 -0.211 1.00 0.00 O ATOM 0 H GLU A 86 -7.522 18.251 -5.569 1.00 0.00 H new ATOM 0 HA GLU A 86 -8.209 20.543 -4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -7.455 18.356 -3.131 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -5.872 18.600 -3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -5.507 20.601 -2.429 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -7.126 20.466 -1.773 1.00 0.00 H new ATOM 603 N TRP A 87 -5.345 20.762 -5.741 1.00 0.00 N ATOM 604 CA TRP A 87 -4.477 21.742 -6.380 1.00 0.00 C ATOM 605 C TRP A 87 -5.273 22.751 -7.207 1.00 0.00 C ATOM 606 O TRP A 87 -5.008 23.935 -7.088 1.00 0.00 O ATOM 607 CB TRP A 87 -3.425 21.058 -7.263 1.00 0.00 C ATOM 608 CG TRP A 87 -2.658 22.017 -8.126 1.00 0.00 C ATOM 609 CD1 TRP A 87 -1.570 22.717 -7.739 1.00 0.00 C ATOM 610 CD2 TRP A 87 -2.958 22.470 -9.484 1.00 0.00 C ATOM 611 NE1 TRP A 87 -1.165 23.559 -8.759 1.00 0.00 N ATOM 612 CE2 TRP A 87 -1.979 23.438 -9.862 1.00 0.00 C ATOM 613 CE3 TRP A 87 -3.965 22.178 -10.433 1.00 0.00 C ATOM 614 CZ2 TRP A 87 -1.978 24.059 -11.118 1.00 0.00 C ATOM 615 CZ3 TRP A 87 -3.996 22.822 -11.686 1.00 0.00 C ATOM 616 CH2 TRP A 87 -3.001 23.755 -12.032 1.00 0.00 C ATOM 0 H TRP A 87 -5.107 19.794 -5.955 1.00 0.00 H new ATOM 0 HA TRP A 87 -3.969 22.282 -5.581 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -2.726 20.514 -6.628 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -3.918 20.322 -7.899 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -1.088 22.632 -6.776 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -0.365 24.189 -8.701 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.724 21.448 -10.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -1.201 24.762 -11.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -4.788 22.598 -12.385 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.024 24.237 -12.998 1.00 0.00 H new ATOM 627 N GLU A 88 -6.254 22.332 -8.009 1.00 0.00 N ATOM 628 CA GLU A 88 -6.994 23.226 -8.905 1.00 0.00 C ATOM 629 C GLU A 88 -7.834 24.259 -8.129 1.00 0.00 C ATOM 630 O GLU A 88 -7.750 25.458 -8.409 1.00 0.00 O ATOM 631 CB GLU A 88 -7.829 22.356 -9.857 1.00 0.00 C ATOM 632 CG GLU A 88 -8.359 23.102 -11.087 1.00 0.00 C ATOM 633 CD GLU A 88 -9.638 23.933 -10.842 1.00 0.00 C ATOM 634 OE1 GLU A 88 -10.543 23.492 -10.094 1.00 0.00 O ATOM 635 OE2 GLU A 88 -9.773 25.012 -11.470 1.00 0.00 O ATOM 0 H GLU A 88 -6.559 21.360 -8.056 1.00 0.00 H new ATOM 0 HA GLU A 88 -6.300 23.827 -9.493 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -7.221 21.515 -10.190 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.673 21.941 -9.306 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -7.577 23.766 -11.456 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -8.560 22.377 -11.875 1.00 0.00 H new ATOM 642 N GLU A 89 -8.562 23.823 -7.095 1.00 0.00 N ATOM 643 CA GLU A 89 -9.311 24.729 -6.216 1.00 0.00 C ATOM 644 C GLU A 89 -8.378 25.713 -5.484 1.00 0.00 C ATOM 645 O GLU A 89 -8.613 26.928 -5.497 1.00 0.00 O ATOM 646 CB GLU A 89 -10.144 23.898 -5.227 1.00 0.00 C ATOM 647 CG GLU A 89 -11.068 24.775 -4.376 1.00 0.00 C ATOM 648 CD GLU A 89 -11.950 23.904 -3.460 1.00 0.00 C ATOM 649 OE1 GLU A 89 -13.065 23.508 -3.881 1.00 0.00 O ATOM 650 OE2 GLU A 89 -11.537 23.615 -2.310 1.00 0.00 O ATOM 0 H GLU A 89 -8.649 22.838 -6.845 1.00 0.00 H new ATOM 0 HA GLU A 89 -9.982 25.336 -6.824 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -10.740 23.170 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -9.477 23.335 -4.575 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -10.473 25.461 -3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -11.698 25.385 -5.024 1.00 0.00 H new ATOM 657 N ARG A 90 -7.273 25.207 -4.912 1.00 0.00 N ATOM 658 CA ARG A 90 -6.240 26.044 -4.282 1.00 0.00 C ATOM 659 C ARG A 90 -5.671 27.044 -5.267 1.00 0.00 C ATOM 660 O ARG A 90 -5.663 28.222 -4.974 1.00 0.00 O ATOM 661 CB ARG A 90 -5.085 25.190 -3.756 1.00 0.00 C ATOM 662 CG ARG A 90 -5.466 24.338 -2.551 1.00 0.00 C ATOM 663 CD ARG A 90 -5.124 24.994 -1.202 1.00 0.00 C ATOM 664 NE ARG A 90 -5.732 26.333 -1.033 1.00 0.00 N ATOM 665 CZ ARG A 90 -6.932 26.628 -0.565 1.00 0.00 C ATOM 666 NH1 ARG A 90 -7.795 25.715 -0.216 1.00 0.00 N ATOM 667 NH2 ARG A 90 -7.286 27.872 -0.445 1.00 0.00 N ATOM 0 H ARG A 90 -7.071 24.208 -4.874 1.00 0.00 H new ATOM 0 HA ARG A 90 -6.721 26.569 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -4.730 24.539 -4.555 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -4.255 25.842 -3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -6.536 24.133 -2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -4.955 23.378 -2.619 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -5.461 24.345 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -4.041 25.080 -1.111 1.00 0.00 H new ATOM 0 HE ARG A 90 -5.154 27.125 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -7.554 24.727 -0.300 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -8.711 25.988 0.141 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -6.639 28.614 -0.711 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -8.211 28.107 -0.084 1.00 0.00 H new ATOM 681 N LYS A 91 -5.243 26.580 -6.437 1.00 0.00 N ATOM 682 CA LYS A 91 -4.659 27.395 -7.522 1.00 0.00 C ATOM 683 C LYS A 91 -5.573 28.562 -7.919 1.00 0.00 C ATOM 684 O LYS A 91 -5.080 29.676 -8.116 1.00 0.00 O ATOM 685 CB LYS A 91 -4.330 26.501 -8.735 1.00 0.00 C ATOM 686 CG LYS A 91 -3.459 27.169 -9.811 1.00 0.00 C ATOM 687 CD LYS A 91 -2.025 27.412 -9.311 1.00 0.00 C ATOM 688 CE LYS A 91 -1.092 27.772 -10.476 1.00 0.00 C ATOM 689 NZ LYS A 91 0.315 27.942 -10.008 1.00 0.00 N ATOM 0 H LYS A 91 -5.291 25.589 -6.674 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.734 27.836 -7.152 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.821 25.605 -8.380 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -5.264 26.177 -9.194 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -3.433 26.540 -10.700 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.908 28.118 -10.105 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -2.023 28.217 -8.576 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -1.655 26.519 -8.806 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -1.134 26.990 -11.234 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -1.435 28.693 -10.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 0.946 28.033 -10.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 0.385 28.798 -9.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 0.596 27.113 -9.446 1.00 0.00 H new ATOM 703 N LYS A 92 -6.895 28.343 -7.984 1.00 0.00 N ATOM 704 CA LYS A 92 -7.886 29.416 -8.192 1.00 0.00 C ATOM 705 C LYS A 92 -8.006 30.378 -6.992 1.00 0.00 C ATOM 706 O LYS A 92 -8.097 31.588 -7.210 1.00 0.00 O ATOM 707 CB LYS A 92 -9.246 28.799 -8.567 1.00 0.00 C ATOM 708 CG LYS A 92 -9.261 28.085 -9.930 1.00 0.00 C ATOM 709 CD LYS A 92 -9.209 29.062 -11.116 1.00 0.00 C ATOM 710 CE LYS A 92 -9.075 28.366 -12.481 1.00 0.00 C ATOM 711 NZ LYS A 92 -10.184 27.413 -12.763 1.00 0.00 N ATOM 0 H LYS A 92 -7.310 27.416 -7.894 1.00 0.00 H new ATOM 0 HA LYS A 92 -7.532 30.033 -9.018 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -9.535 28.087 -7.794 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -10.000 29.586 -8.574 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -8.411 27.405 -9.988 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -10.162 27.476 -10.006 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -10.113 29.670 -11.115 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -8.368 29.741 -10.980 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -9.045 29.122 -13.266 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -8.126 27.831 -12.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -10.227 27.223 -13.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -10.015 26.523 -12.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -11.085 27.826 -12.449 1.00 0.00 H new ATOM 725 N SER A 93 -7.950 29.887 -5.750 1.00 0.00 N ATOM 726 CA SER A 93 -7.956 30.733 -4.535 1.00 0.00 C ATOM 727 C SER A 93 -6.621 31.452 -4.224 1.00 0.00 C ATOM 728 O SER A 93 -6.621 32.524 -3.615 1.00 0.00 O ATOM 729 CB SER A 93 -8.327 29.885 -3.313 1.00 0.00 C ATOM 730 OG SER A 93 -9.657 29.396 -3.412 1.00 0.00 O ATOM 0 H SER A 93 -7.899 28.888 -5.550 1.00 0.00 H new ATOM 0 HA SER A 93 -8.691 31.510 -4.744 1.00 0.00 H new ATOM 0 HB2 SER A 93 -7.635 29.048 -3.224 1.00 0.00 H new ATOM 0 HB3 SER A 93 -8.223 30.482 -2.407 1.00 0.00 H new ATOM 0 HG SER A 93 -9.867 28.857 -2.621 1.00 0.00 H new ATOM 736 N ASP A 94 -5.485 30.868 -4.616 1.00 0.00 N ATOM 737 CA ASP A 94 -4.113 31.135 -4.168 1.00 0.00 C ATOM 738 C ASP A 94 -3.123 30.730 -5.298 1.00 0.00 C ATOM 739 O ASP A 94 -2.882 29.540 -5.521 1.00 0.00 O ATOM 740 CB ASP A 94 -3.793 30.307 -2.904 1.00 0.00 C ATOM 741 CG ASP A 94 -4.660 30.661 -1.685 1.00 0.00 C ATOM 742 OD1 ASP A 94 -4.457 31.748 -1.093 1.00 0.00 O ATOM 743 OD2 ASP A 94 -5.505 29.821 -1.280 1.00 0.00 O ATOM 0 H ASP A 94 -5.503 30.129 -5.319 1.00 0.00 H new ATOM 0 HA ASP A 94 -4.014 32.196 -3.937 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -3.922 29.249 -3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -2.744 30.451 -2.644 1.00 0.00 H new ATOM 748 N PRO A 95 -2.529 31.685 -6.037 1.00 0.00 N ATOM 749 CA PRO A 95 -1.905 31.428 -7.345 1.00 0.00 C ATOM 750 C PRO A 95 -0.558 30.680 -7.320 1.00 0.00 C ATOM 751 O PRO A 95 -0.116 30.184 -8.358 1.00 0.00 O ATOM 752 CB PRO A 95 -1.764 32.815 -7.989 1.00 0.00 C ATOM 753 CG PRO A 95 -1.669 33.752 -6.787 1.00 0.00 C ATOM 754 CD PRO A 95 -2.647 33.113 -5.810 1.00 0.00 C ATOM 0 HA PRO A 95 -2.535 30.740 -7.909 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -0.877 32.878 -8.619 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -2.620 33.055 -8.619 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -0.658 33.796 -6.382 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -1.955 34.773 -7.042 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.400 33.370 -4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.665 33.458 -5.989 1.00 0.00 H new ATOM 762 N TRP A 96 0.115 30.579 -6.170 1.00 0.00 N ATOM 763 CA TRP A 96 1.494 30.068 -6.076 1.00 0.00 C ATOM 764 C TRP A 96 1.655 28.551 -6.302 1.00 0.00 C ATOM 765 O TRP A 96 2.745 28.103 -6.666 1.00 0.00 O ATOM 766 CB TRP A 96 2.065 30.432 -4.698 1.00 0.00 C ATOM 767 CG TRP A 96 1.554 29.597 -3.561 1.00 0.00 C ATOM 768 CD1 TRP A 96 0.335 29.700 -2.987 1.00 0.00 C ATOM 769 CD2 TRP A 96 2.216 28.483 -2.883 1.00 0.00 C ATOM 770 NE1 TRP A 96 0.204 28.753 -1.989 1.00 0.00 N ATOM 771 CE2 TRP A 96 1.336 27.973 -1.883 1.00 0.00 C ATOM 772 CE3 TRP A 96 3.469 27.847 -3.022 1.00 0.00 C ATOM 773 CZ2 TRP A 96 1.686 26.900 -1.050 1.00 0.00 C ATOM 774 CZ3 TRP A 96 3.827 26.761 -2.200 1.00 0.00 C ATOM 775 CH2 TRP A 96 2.943 26.289 -1.214 1.00 0.00 C ATOM 0 H TRP A 96 -0.281 30.850 -5.270 1.00 0.00 H new ATOM 0 HA TRP A 96 2.039 30.543 -6.892 1.00 0.00 H new ATOM 0 HB2 TRP A 96 3.151 30.343 -4.736 1.00 0.00 H new ATOM 0 HB3 TRP A 96 1.838 31.478 -4.492 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -0.424 30.416 -3.267 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -0.625 28.645 -1.405 1.00 0.00 H new ATOM 0 HE3 TRP A 96 4.164 28.199 -3.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 1.000 26.548 -0.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 4.789 26.287 -2.328 1.00 0.00 H new ATOM 0 HH2 TRP A 96 3.228 25.459 -0.584 1.00 0.00 H new ATOM 786 N LEU A 97 0.608 27.749 -6.053 1.00 0.00 N ATOM 787 CA LEU A 97 0.759 26.316 -5.771 1.00 0.00 C ATOM 788 C LEU A 97 1.211 25.479 -6.990 1.00 0.00 C ATOM 789 O LEU A 97 0.774 25.726 -8.119 1.00 0.00 O ATOM 790 CB LEU A 97 -0.564 25.799 -5.169 1.00 0.00 C ATOM 791 CG LEU A 97 -0.484 24.411 -4.499 1.00 0.00 C ATOM 792 CD1 LEU A 97 0.371 24.410 -3.233 1.00 0.00 C ATOM 793 CD2 LEU A 97 -1.887 23.964 -4.117 1.00 0.00 C ATOM 0 H LEU A 97 -0.359 28.074 -6.042 1.00 0.00 H new ATOM 0 HA LEU A 97 1.571 26.195 -5.054 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -0.915 26.521 -4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -1.313 25.760 -5.959 1.00 0.00 H new ATOM 0 HG LEU A 97 -0.022 23.736 -5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 97 0.389 23.407 -2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 97 1.387 24.718 -3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 97 -0.052 25.104 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -1.840 22.984 -3.643 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -2.321 24.683 -3.422 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -2.506 23.905 -5.012 1.00 0.00 H new ATOM 805 N ARG A 98 2.012 24.430 -6.756 1.00 0.00 N ATOM 806 CA ARG A 98 2.438 23.413 -7.747 1.00 0.00 C ATOM 807 C ARG A 98 1.747 22.055 -7.514 1.00 0.00 C ATOM 808 O ARG A 98 1.377 21.729 -6.386 1.00 0.00 O ATOM 809 CB ARG A 98 3.973 23.258 -7.695 1.00 0.00 C ATOM 810 CG ARG A 98 4.771 24.520 -8.071 1.00 0.00 C ATOM 811 CD ARG A 98 4.617 24.909 -9.546 1.00 0.00 C ATOM 812 NE ARG A 98 5.504 26.038 -9.893 1.00 0.00 N ATOM 813 CZ ARG A 98 5.822 26.459 -11.107 1.00 0.00 C ATOM 814 NH1 ARG A 98 5.339 25.908 -12.184 1.00 0.00 N ATOM 815 NH2 ARG A 98 6.643 27.458 -11.263 1.00 0.00 N ATOM 0 H ARG A 98 2.402 24.253 -5.830 1.00 0.00 H new ATOM 0 HA ARG A 98 2.138 23.756 -8.737 1.00 0.00 H new ATOM 0 HB2 ARG A 98 4.258 22.954 -6.688 1.00 0.00 H new ATOM 0 HB3 ARG A 98 4.264 22.450 -8.366 1.00 0.00 H new ATOM 0 HG2 ARG A 98 4.443 25.350 -7.446 1.00 0.00 H new ATOM 0 HG3 ARG A 98 5.826 24.354 -7.853 1.00 0.00 H new ATOM 0 HD2 ARG A 98 4.850 24.052 -10.178 1.00 0.00 H new ATOM 0 HD3 ARG A 98 3.581 25.181 -9.747 1.00 0.00 H new ATOM 0 HE ARG A 98 5.916 26.549 -9.112 1.00 0.00 H new ATOM 0 HH11 ARG A 98 4.692 25.123 -12.109 1.00 0.00 H new ATOM 0 HH12 ARG A 98 5.608 26.261 -13.102 1.00 0.00 H new ATOM 0 HH21 ARG A 98 7.045 27.920 -10.447 1.00 0.00 H new ATOM 0 HH22 ARG A 98 6.884 27.778 -12.201 1.00 0.00 H new ATOM 829 N LEU A 99 1.570 21.277 -8.587 1.00 0.00 N ATOM 830 CA LEU A 99 0.868 19.983 -8.603 1.00 0.00 C ATOM 831 C LEU A 99 1.894 18.829 -8.702 1.00 0.00 C ATOM 832 O LEU A 99 2.628 18.742 -9.690 1.00 0.00 O ATOM 833 CB LEU A 99 -0.122 20.009 -9.796 1.00 0.00 C ATOM 834 CG LEU A 99 -1.313 19.024 -9.797 1.00 0.00 C ATOM 835 CD1 LEU A 99 -1.931 18.992 -11.195 1.00 0.00 C ATOM 836 CD2 LEU A 99 -0.939 17.607 -9.432 1.00 0.00 C ATOM 0 H LEU A 99 1.925 21.539 -9.507 1.00 0.00 H new ATOM 0 HA LEU A 99 0.307 19.815 -7.683 1.00 0.00 H new ATOM 0 HB2 LEU A 99 -0.528 21.018 -9.866 1.00 0.00 H new ATOM 0 HB3 LEU A 99 0.452 19.833 -10.705 1.00 0.00 H new ATOM 0 HG LEU A 99 -2.006 19.387 -9.038 1.00 0.00 H new ATOM 0 HD11 LEU A 99 -2.772 18.299 -11.205 1.00 0.00 H new ATOM 0 HD12 LEU A 99 -2.279 19.990 -11.462 1.00 0.00 H new ATOM 0 HD13 LEU A 99 -1.182 18.664 -11.916 1.00 0.00 H new ATOM 0 HD21 LEU A 99 -1.829 16.978 -9.455 1.00 0.00 H new ATOM 0 HD22 LEU A 99 -0.208 17.228 -10.146 1.00 0.00 H new ATOM 0 HD23 LEU A 99 -0.509 17.591 -8.430 1.00 0.00 H new ATOM 848 N ASP A 100 1.933 17.929 -7.711 1.00 0.00 N ATOM 849 CA ASP A 100 2.802 16.735 -7.696 1.00 0.00 C ATOM 850 C ASP A 100 2.037 15.481 -7.225 1.00 0.00 C ATOM 851 O ASP A 100 1.507 15.450 -6.115 1.00 0.00 O ATOM 852 CB ASP A 100 4.027 16.984 -6.802 1.00 0.00 C ATOM 853 CG ASP A 100 5.011 17.990 -7.422 1.00 0.00 C ATOM 854 OD1 ASP A 100 5.792 17.590 -8.322 1.00 0.00 O ATOM 855 OD2 ASP A 100 5.042 19.168 -6.990 1.00 0.00 O ATOM 0 H ASP A 100 1.351 18.008 -6.877 1.00 0.00 H new ATOM 0 HA ASP A 100 3.136 16.551 -8.717 1.00 0.00 H new ATOM 0 HB2 ASP A 100 3.696 17.355 -5.832 1.00 0.00 H new ATOM 0 HB3 ASP A 100 4.541 16.040 -6.624 1.00 0.00 H new ATOM 860 N MET A 101 1.970 14.445 -8.077 1.00 0.00 N ATOM 861 CA MET A 101 1.214 13.199 -7.830 1.00 0.00 C ATOM 862 C MET A 101 1.791 11.993 -8.597 1.00 0.00 C ATOM 863 O MET A 101 1.110 11.310 -9.364 1.00 0.00 O ATOM 864 CB MET A 101 -0.308 13.410 -8.021 1.00 0.00 C ATOM 865 CG MET A 101 -0.760 14.401 -9.096 1.00 0.00 C ATOM 866 SD MET A 101 -0.599 13.877 -10.823 1.00 0.00 S ATOM 867 CE MET A 101 -1.980 14.817 -11.536 1.00 0.00 C ATOM 0 H MET A 101 2.449 14.447 -8.977 1.00 0.00 H new ATOM 0 HA MET A 101 1.343 12.937 -6.780 1.00 0.00 H new ATOM 0 HB2 MET A 101 -0.755 12.442 -8.248 1.00 0.00 H new ATOM 0 HB3 MET A 101 -0.723 13.737 -7.068 1.00 0.00 H new ATOM 0 HG2 MET A 101 -1.807 14.645 -8.913 1.00 0.00 H new ATOM 0 HG3 MET A 101 -0.191 15.322 -8.968 1.00 0.00 H new ATOM 0 HE1 MET A 101 -2.176 14.464 -12.548 1.00 0.00 H new ATOM 0 HE2 MET A 101 -2.871 14.676 -10.924 1.00 0.00 H new ATOM 0 HE3 MET A 101 -1.723 15.876 -11.564 1.00 0.00 H new ATOM 877 N SER A 102 3.076 11.715 -8.352 1.00 0.00 N ATOM 878 CA SER A 102 3.704 10.430 -8.692 1.00 0.00 C ATOM 879 C SER A 102 3.099 9.275 -7.881 1.00 0.00 C ATOM 880 O SER A 102 2.540 9.484 -6.801 1.00 0.00 O ATOM 881 CB SER A 102 5.213 10.517 -8.429 1.00 0.00 C ATOM 882 OG SER A 102 5.456 10.731 -7.044 1.00 0.00 O ATOM 0 H SER A 102 3.714 12.377 -7.910 1.00 0.00 H new ATOM 0 HA SER A 102 3.520 10.228 -9.747 1.00 0.00 H new ATOM 0 HB2 SER A 102 5.700 9.598 -8.754 1.00 0.00 H new ATOM 0 HB3 SER A 102 5.645 11.330 -9.012 1.00 0.00 H new ATOM 0 HG SER A 102 6.422 10.783 -6.886 1.00 0.00 H new ATOM 888 N ASP A 103 3.270 8.033 -8.343 1.00 0.00 N ATOM 889 CA ASP A 103 2.845 6.837 -7.593 1.00 0.00 C ATOM 890 C ASP A 103 3.408 6.847 -6.159 1.00 0.00 C ATOM 891 O ASP A 103 2.681 6.580 -5.202 1.00 0.00 O ATOM 892 CB ASP A 103 3.292 5.573 -8.342 1.00 0.00 C ATOM 893 CG ASP A 103 2.583 5.407 -9.696 1.00 0.00 C ATOM 894 OD1 ASP A 103 3.102 5.924 -10.717 1.00 0.00 O ATOM 895 OD2 ASP A 103 1.523 4.741 -9.749 1.00 0.00 O ATOM 0 H ASP A 103 3.704 7.824 -9.242 1.00 0.00 H new ATOM 0 HA ASP A 103 1.758 6.843 -7.517 1.00 0.00 H new ATOM 0 HB2 ASP A 103 4.369 5.612 -8.502 1.00 0.00 H new ATOM 0 HB3 ASP A 103 3.093 4.699 -7.722 1.00 0.00 H new ATOM 900 N LYS A 104 4.665 7.290 -5.989 1.00 0.00 N ATOM 901 CA LYS A 104 5.301 7.499 -4.678 1.00 0.00 C ATOM 902 C LYS A 104 4.568 8.544 -3.829 1.00 0.00 C ATOM 903 O LYS A 104 4.321 8.280 -2.656 1.00 0.00 O ATOM 904 CB LYS A 104 6.782 7.878 -4.858 1.00 0.00 C ATOM 905 CG LYS A 104 7.607 6.731 -5.466 1.00 0.00 C ATOM 906 CD LYS A 104 9.090 7.120 -5.578 1.00 0.00 C ATOM 907 CE LYS A 104 9.898 5.962 -6.182 1.00 0.00 C ATOM 908 NZ LYS A 104 11.343 6.307 -6.304 1.00 0.00 N ATOM 0 H LYS A 104 5.278 7.517 -6.772 1.00 0.00 H new ATOM 0 HA LYS A 104 5.239 6.557 -4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 104 6.855 8.756 -5.500 1.00 0.00 H new ATOM 0 HB3 LYS A 104 7.204 8.154 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 104 7.507 5.839 -4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 104 7.217 6.481 -6.453 1.00 0.00 H new ATOM 0 HD2 LYS A 104 9.194 8.009 -6.200 1.00 0.00 H new ATOM 0 HD3 LYS A 104 9.483 7.372 -4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 104 9.786 5.075 -5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 104 9.499 5.712 -7.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 11.858 5.503 -6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 11.451 7.138 -6.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 11.730 6.521 -5.362 1.00 0.00 H new ATOM 922 N ALA A 105 4.153 9.683 -4.394 1.00 0.00 N ATOM 923 CA ALA A 105 3.351 10.679 -3.678 1.00 0.00 C ATOM 924 C ALA A 105 2.010 10.104 -3.199 1.00 0.00 C ATOM 925 O ALA A 105 1.597 10.359 -2.064 1.00 0.00 O ATOM 926 CB ALA A 105 3.171 11.914 -4.569 1.00 0.00 C ATOM 0 H ALA A 105 4.363 9.939 -5.359 1.00 0.00 H new ATOM 0 HA ALA A 105 3.881 10.976 -2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 105 2.575 12.659 -4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 105 4.147 12.334 -4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.662 11.628 -5.490 1.00 0.00 H new ATOM 932 N ILE A 106 1.371 9.260 -4.013 1.00 0.00 N ATOM 933 CA ILE A 106 0.106 8.610 -3.639 1.00 0.00 C ATOM 934 C ILE A 106 0.342 7.615 -2.508 1.00 0.00 C ATOM 935 O ILE A 106 -0.368 7.668 -1.511 1.00 0.00 O ATOM 936 CB ILE A 106 -0.592 7.987 -4.875 1.00 0.00 C ATOM 937 CG1 ILE A 106 -1.385 9.065 -5.640 1.00 0.00 C ATOM 938 CG2 ILE A 106 -1.585 6.866 -4.506 1.00 0.00 C ATOM 939 CD1 ILE A 106 -0.518 10.138 -6.288 1.00 0.00 C ATOM 0 H ILE A 106 1.709 9.008 -4.942 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.587 9.361 -3.259 1.00 0.00 H new ATOM 0 HB ILE A 106 0.207 7.565 -5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -1.982 8.581 -6.413 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -2.082 9.544 -4.952 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -2.041 6.470 -5.414 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -1.055 6.067 -3.988 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -2.362 7.268 -3.855 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -1.154 10.856 -6.805 1.00 0.00 H new ATOM 0 HD12 ILE A 106 0.060 10.652 -5.520 1.00 0.00 H new ATOM 0 HD13 ILE A 106 0.161 9.674 -7.003 1.00 0.00 H new ATOM 951 N PHE A 107 1.362 6.764 -2.607 1.00 0.00 N ATOM 952 CA PHE A 107 1.629 5.761 -1.563 1.00 0.00 C ATOM 953 C PHE A 107 2.097 6.394 -0.238 1.00 0.00 C ATOM 954 O PHE A 107 1.787 5.878 0.837 1.00 0.00 O ATOM 955 CB PHE A 107 2.620 4.692 -2.045 1.00 0.00 C ATOM 956 CG PHE A 107 2.320 4.055 -3.388 1.00 0.00 C ATOM 957 CD1 PHE A 107 0.990 3.858 -3.807 1.00 0.00 C ATOM 958 CD2 PHE A 107 3.377 3.621 -4.211 1.00 0.00 C ATOM 959 CE1 PHE A 107 0.715 3.268 -5.047 1.00 0.00 C ATOM 960 CE2 PHE A 107 3.103 3.008 -5.447 1.00 0.00 C ATOM 961 CZ PHE A 107 1.773 2.837 -5.868 1.00 0.00 C ATOM 0 H PHE A 107 2.015 6.744 -3.390 1.00 0.00 H new ATOM 0 HA PHE A 107 0.677 5.270 -1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 107 3.612 5.142 -2.093 1.00 0.00 H new ATOM 0 HB3 PHE A 107 2.664 3.903 -1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 107 0.176 4.164 -3.167 1.00 0.00 H new ATOM 0 HD2 PHE A 107 4.400 3.759 -3.893 1.00 0.00 H new ATOM 0 HE1 PHE A 107 -0.307 3.144 -5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 107 3.915 2.669 -6.073 1.00 0.00 H new ATOM 0 HZ PHE A 107 1.563 2.375 -6.821 1.00 0.00 H new ATOM 971 N ARG A 108 2.802 7.538 -0.290 1.00 0.00 N ATOM 972 CA ARG A 108 3.213 8.323 0.888 1.00 0.00 C ATOM 973 C ARG A 108 2.040 9.037 1.570 1.00 0.00 C ATOM 974 O ARG A 108 1.973 9.031 2.800 1.00 0.00 O ATOM 975 CB ARG A 108 4.304 9.326 0.471 1.00 0.00 C ATOM 976 CG ARG A 108 5.695 8.714 0.211 1.00 0.00 C ATOM 977 CD ARG A 108 6.448 8.285 1.480 1.00 0.00 C ATOM 978 NE ARG A 108 6.007 6.965 1.980 1.00 0.00 N ATOM 979 CZ ARG A 108 6.050 6.533 3.231 1.00 0.00 C ATOM 980 NH1 ARG A 108 6.505 7.267 4.207 1.00 0.00 N ATOM 981 NH2 ARG A 108 5.632 5.336 3.528 1.00 0.00 N ATOM 0 H ARG A 108 3.108 7.951 -1.171 1.00 0.00 H new ATOM 0 HA ARG A 108 3.610 7.630 1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 108 3.976 9.840 -0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 108 4.397 10.082 1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 108 5.581 7.847 -0.440 1.00 0.00 H new ATOM 0 HG3 ARG A 108 6.303 9.440 -0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 108 7.517 8.252 1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 108 6.298 9.033 2.258 1.00 0.00 H new ATOM 0 HE ARG A 108 5.629 6.318 1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 108 6.844 8.211 4.020 1.00 0.00 H new ATOM 0 HH12 ARG A 108 6.522 6.898 5.158 1.00 0.00 H new ATOM 0 HH21 ARG A 108 5.269 4.726 2.795 1.00 0.00 H new ATOM 0 HH22 ARG A 108 5.667 5.008 4.493 1.00 0.00 H new ATOM 995 N ARG A 109 1.097 9.609 0.805 1.00 0.00 N ATOM 996 CA ARG A 109 -0.134 10.214 1.361 1.00 0.00 C ATOM 997 C ARG A 109 -1.145 9.170 1.849 1.00 0.00 C ATOM 998 O ARG A 109 -1.800 9.378 2.873 1.00 0.00 O ATOM 999 CB ARG A 109 -0.796 11.131 0.320 1.00 0.00 C ATOM 1000 CG ARG A 109 -0.048 12.466 0.164 1.00 0.00 C ATOM 1001 CD ARG A 109 -0.723 13.384 -0.864 1.00 0.00 C ATOM 1002 NE ARG A 109 -2.126 13.688 -0.496 1.00 0.00 N ATOM 1003 CZ ARG A 109 -2.575 14.674 0.262 1.00 0.00 C ATOM 1004 NH1 ARG A 109 -1.787 15.580 0.767 1.00 0.00 N ATOM 1005 NH2 ARG A 109 -3.846 14.762 0.537 1.00 0.00 N ATOM 0 H ARG A 109 1.161 9.668 -0.211 1.00 0.00 H new ATOM 0 HA ARG A 109 0.172 10.797 2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 109 -0.830 10.621 -0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 109 -1.827 11.326 0.614 1.00 0.00 H new ATOM 0 HG2 ARG A 109 -0.004 12.972 1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 109 0.980 12.272 -0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 109 -0.160 14.313 -0.946 1.00 0.00 H new ATOM 0 HD3 ARG A 109 -0.700 12.910 -1.845 1.00 0.00 H new ATOM 0 HE ARG A 109 -2.833 13.058 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 109 -0.785 15.544 0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 109 -2.172 16.325 1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 109 -4.497 14.069 0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 109 -4.190 15.524 1.122 1.00 0.00 H new ATOM 1019 N TYR A 110 -1.262 8.061 1.122 1.00 0.00 N ATOM 1020 CA TYR A 110 -2.313 7.053 1.260 1.00 0.00 C ATOM 1021 C TYR A 110 -1.686 5.638 1.338 1.00 0.00 C ATOM 1022 O TYR A 110 -1.548 4.952 0.319 1.00 0.00 O ATOM 1023 CB TYR A 110 -3.293 7.220 0.084 1.00 0.00 C ATOM 1024 CG TYR A 110 -3.803 8.633 -0.151 1.00 0.00 C ATOM 1025 CD1 TYR A 110 -4.597 9.276 0.818 1.00 0.00 C ATOM 1026 CD2 TYR A 110 -3.489 9.300 -1.349 1.00 0.00 C ATOM 1027 CE1 TYR A 110 -5.090 10.575 0.578 1.00 0.00 C ATOM 1028 CE2 TYR A 110 -4.002 10.588 -1.605 1.00 0.00 C ATOM 1029 CZ TYR A 110 -4.809 11.226 -0.640 1.00 0.00 C ATOM 1030 OH TYR A 110 -5.289 12.480 -0.870 1.00 0.00 O ATOM 0 H TYR A 110 -0.595 7.829 0.386 1.00 0.00 H new ATOM 0 HA TYR A 110 -2.871 7.186 2.187 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -2.803 6.874 -0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -4.149 6.567 0.253 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -4.829 8.774 1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -2.851 8.822 -2.078 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -5.685 11.073 1.330 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -3.778 11.085 -2.537 1.00 0.00 H new ATOM 0 HH TYR A 110 -5.002 12.783 -1.757 1.00 0.00 H new ATOM 1040 N PRO A 111 -1.273 5.183 2.540 1.00 0.00 N ATOM 1041 CA PRO A 111 -0.445 3.982 2.710 1.00 0.00 C ATOM 1042 C PRO A 111 -1.164 2.654 2.416 1.00 0.00 C ATOM 1043 O PRO A 111 -0.520 1.605 2.352 1.00 0.00 O ATOM 1044 CB PRO A 111 0.067 4.049 4.153 1.00 0.00 C ATOM 1045 CG PRO A 111 -1.023 4.833 4.880 1.00 0.00 C ATOM 1046 CD PRO A 111 -1.461 5.844 3.826 1.00 0.00 C ATOM 0 HA PRO A 111 0.361 3.984 1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 111 0.198 3.054 4.579 1.00 0.00 H new ATOM 0 HB3 PRO A 111 1.032 4.552 4.214 1.00 0.00 H new ATOM 0 HG2 PRO A 111 -1.846 4.190 5.192 1.00 0.00 H new ATOM 0 HG3 PRO A 111 -0.642 5.321 5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 111 -2.502 6.132 3.969 1.00 0.00 H new ATOM 0 HD3 PRO A 111 -0.867 6.756 3.888 1.00 0.00 H new ATOM 1054 N HIS A 112 -2.487 2.673 2.218 1.00 0.00 N ATOM 1055 CA HIS A 112 -3.283 1.496 1.852 1.00 0.00 C ATOM 1056 C HIS A 112 -3.244 1.147 0.350 1.00 0.00 C ATOM 1057 O HIS A 112 -3.716 0.071 -0.025 1.00 0.00 O ATOM 1058 CB HIS A 112 -4.711 1.681 2.377 1.00 0.00 C ATOM 1059 CG HIS A 112 -5.492 2.773 1.696 1.00 0.00 C ATOM 1060 ND1 HIS A 112 -5.228 4.144 1.786 1.00 0.00 N ATOM 1061 CD2 HIS A 112 -6.568 2.576 0.883 1.00 0.00 C ATOM 1062 CE1 HIS A 112 -6.167 4.735 1.030 1.00 0.00 C ATOM 1063 NE2 HIS A 112 -6.990 3.825 0.491 1.00 0.00 N ATOM 0 H HIS A 112 -3.045 3.522 2.309 1.00 0.00 H new ATOM 0 HA HIS A 112 -2.829 0.627 2.328 1.00 0.00 H new ATOM 0 HB2 HIS A 112 -5.251 0.741 2.263 1.00 0.00 H new ATOM 0 HB3 HIS A 112 -4.667 1.896 3.445 1.00 0.00 H new ATOM 0 HD2 HIS A 112 -7.003 1.628 0.602 1.00 0.00 H new ATOM 0 HE1 HIS A 112 -6.248 5.801 0.877 1.00 0.00 H new ATOM 0 HE2 HIS A 112 -7.792 4.024 -0.107 1.00 0.00 H new ATOM 1071 N LEU A 113 -2.676 2.010 -0.512 1.00 0.00 N ATOM 1072 CA LEU A 113 -2.622 1.768 -1.966 1.00 0.00 C ATOM 1073 C LEU A 113 -1.467 0.834 -2.385 1.00 0.00 C ATOM 1074 O LEU A 113 -1.659 0.034 -3.305 1.00 0.00 O ATOM 1075 CB LEU A 113 -2.592 3.100 -2.757 1.00 0.00 C ATOM 1076 CG LEU A 113 -3.937 3.835 -2.959 1.00 0.00 C ATOM 1077 CD1 LEU A 113 -4.976 3.012 -3.716 1.00 0.00 C ATOM 1078 CD2 LEU A 113 -4.574 4.217 -1.644 1.00 0.00 C ATOM 0 H LEU A 113 -2.245 2.888 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 113 -3.541 1.242 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 113 -1.909 3.780 -2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 113 -2.166 2.899 -3.740 1.00 0.00 H new ATOM 0 HG LEU A 113 -3.668 4.715 -3.543 1.00 0.00 H new ATOM 0 HD11 LEU A 113 -5.893 3.591 -3.820 1.00 0.00 H new ATOM 0 HD12 LEU A 113 -4.591 2.761 -4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 113 -5.186 2.095 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 113 -5.517 4.731 -1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 113 -4.762 3.319 -1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 113 -3.904 4.878 -1.094 1.00 0.00 H new ATOM 1090 N ARG A 114 -0.299 0.896 -1.715 1.00 0.00 N ATOM 1091 CA ARG A 114 0.838 -0.026 -1.927 1.00 0.00 C ATOM 1092 C ARG A 114 1.705 -0.194 -0.671 1.00 0.00 C ATOM 1093 O ARG A 114 2.116 -1.348 -0.403 1.00 0.00 O ATOM 1094 CB ARG A 114 1.672 0.445 -3.133 1.00 0.00 C ATOM 1095 CG ARG A 114 2.736 -0.564 -3.598 1.00 0.00 C ATOM 1096 CD ARG A 114 4.095 -0.372 -2.909 1.00 0.00 C ATOM 1097 NE ARG A 114 4.983 -1.524 -3.135 1.00 0.00 N ATOM 1098 CZ ARG A 114 4.997 -2.655 -2.452 1.00 0.00 C ATOM 1099 NH1 ARG A 114 4.177 -2.893 -1.467 1.00 0.00 N ATOM 1100 NH2 ARG A 114 5.851 -3.588 -2.757 1.00 0.00 N ATOM 1101 OXT ARG A 114 2.010 0.814 0.006 1.00 0.00 O ATOM 0 H ARG A 114 -0.115 1.599 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 114 0.431 -1.014 -2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 114 1.000 0.656 -3.965 1.00 0.00 H new ATOM 0 HB3 ARG A 114 2.165 1.383 -2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 114 2.378 -1.575 -3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 114 2.867 -0.473 -4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 114 4.570 0.534 -3.285 1.00 0.00 H new ATOM 0 HD3 ARG A 114 3.945 -0.232 -1.839 1.00 0.00 H new ATOM 0 HE ARG A 114 5.656 -1.441 -3.897 1.00 0.00 H new ATOM 0 HH11 ARG A 114 3.488 -2.191 -1.196 1.00 0.00 H new ATOM 0 HH12 ARG A 114 4.224 -3.781 -0.968 1.00 0.00 H new ATOM 0 HH21 ARG A 114 6.509 -3.446 -3.523 1.00 0.00 H new ATOM 0 HH22 ARG A 114 5.862 -4.461 -2.230 1.00 0.00 H new