USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 475 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 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 50 TYR OH : rot -89:sc= 0.0662 USER MOD Set 2.1: A 39 GLN : amide:sc= -5.32 K(o=-10,f=-11!) USER MOD Set 2.2: A 89 MET CE :methyl -124:sc= -5.14 (180deg=-6.39!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0952 X(o=-0.095,f=0) USER MOD Single : A 21 ASN : amide:sc=-0.00235 X(o=-0.0024,f=-0.0024) USER MOD Single : A 28 SER OG : rot 120:sc= -2.12! USER MOD Single : A 31 SER OG : rot 180:sc= 0.0205 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0105 USER MOD Single : A 41 THR OG1 : rot -36:sc= 0.0161 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0436 USER MOD Single : A 46 SER OG : rot -76:sc= 0.27 USER MOD Single : A 56 GLN : amide:sc= -7.4! C(o=-7.4!,f=-7.8!) USER MOD Single : A 64 GLN : amide:sc= 0.269 X(o=0.27,f=0) USER MOD Single : A 66 MET CE :methyl -136:sc= -1.94 (180deg=-5.78!) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc= -0.0821 X(o=-0.082,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 1.204 9.610 4.153 1.00 0.00 N ATOM 150 CA TRP A 11 1.772 8.604 5.046 1.00 0.00 C ATOM 151 C TRP A 11 3.067 9.126 5.678 1.00 0.00 C ATOM 152 O TRP A 11 3.737 9.990 5.115 1.00 0.00 O ATOM 153 CB TRP A 11 1.989 7.270 4.293 1.00 0.00 C ATOM 154 CG TRP A 11 3.406 6.975 3.868 1.00 0.00 C ATOM 155 CD1 TRP A 11 4.092 5.817 4.098 1.00 0.00 C ATOM 156 CD2 TRP A 11 4.307 7.839 3.159 1.00 0.00 C ATOM 157 NE1 TRP A 11 5.358 5.903 3.575 1.00 0.00 N ATOM 158 CE2 TRP A 11 5.515 7.133 2.994 1.00 0.00 C ATOM 159 CE3 TRP A 11 4.212 9.135 2.642 1.00 0.00 C ATOM 160 CZ2 TRP A 11 6.616 7.679 2.340 1.00 0.00 C ATOM 161 CZ3 TRP A 11 5.308 9.677 1.996 1.00 0.00 C ATOM 162 CH2 TRP A 11 6.495 8.949 1.849 1.00 0.00 C ATOM 0 HA TRP A 11 1.069 8.407 5.855 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.645 6.456 4.930 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.357 7.269 3.405 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.695 4.957 4.617 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.066 5.170 3.613 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.299 9.702 2.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.533 7.119 2.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.247 10.679 1.598 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.332 9.400 1.337 1.00 0.00 H new ATOM 173 N ASP A 12 3.391 8.627 6.864 1.00 0.00 N ATOM 174 CA ASP A 12 4.601 9.052 7.560 1.00 0.00 C ATOM 175 C ASP A 12 5.773 8.133 7.213 1.00 0.00 C ATOM 176 O ASP A 12 5.632 6.910 7.221 1.00 0.00 O ATOM 177 CB ASP A 12 4.384 9.064 9.077 1.00 0.00 C ATOM 178 CG ASP A 12 2.953 9.385 9.469 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.430 10.421 9.008 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.356 8.598 10.233 1.00 0.00 O ATOM 0 H ASP A 12 2.837 7.931 7.363 1.00 0.00 H new ATOM 0 HA ASP A 12 4.835 10.065 7.232 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.657 8.091 9.485 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.052 9.798 9.528 1.00 0.00 H new ATOM 185 N PRO A 13 6.953 8.706 6.912 1.00 0.00 N ATOM 186 CA PRO A 13 8.143 7.922 6.563 1.00 0.00 C ATOM 187 C PRO A 13 8.632 7.054 7.719 1.00 0.00 C ATOM 188 O PRO A 13 9.222 5.995 7.503 1.00 0.00 O ATOM 189 CB PRO A 13 9.202 8.979 6.221 1.00 0.00 C ATOM 190 CG PRO A 13 8.454 10.254 6.029 1.00 0.00 C ATOM 191 CD PRO A 13 7.218 10.153 6.874 1.00 0.00 C ATOM 0 HA PRO A 13 7.932 7.231 5.747 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.935 9.072 7.022 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.749 8.707 5.319 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.060 11.109 6.329 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.196 10.399 4.980 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.379 10.559 7.873 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.385 10.703 6.436 1.00 0.00 H new ATOM 199 N GLN A 14 8.405 7.516 8.944 1.00 0.00 N ATOM 200 CA GLN A 14 8.858 6.793 10.128 1.00 0.00 C ATOM 201 C GLN A 14 7.703 6.097 10.841 1.00 0.00 C ATOM 202 O GLN A 14 7.851 4.977 11.330 1.00 0.00 O ATOM 203 CB GLN A 14 9.559 7.751 11.094 1.00 0.00 C ATOM 204 CG GLN A 14 11.029 7.966 10.777 1.00 0.00 C ATOM 205 CD GLN A 14 11.634 9.111 11.564 1.00 0.00 C ATOM 206 OE1 GLN A 14 11.612 9.113 12.795 1.00 0.00 O ATOM 207 NE2 GLN A 14 12.179 10.094 10.856 1.00 0.00 N ATOM 0 H GLN A 14 7.911 8.386 9.143 1.00 0.00 H new ATOM 0 HA GLN A 14 9.560 6.027 9.797 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.047 8.713 11.074 1.00 0.00 H new ATOM 0 HB3 GLN A 14 9.468 7.362 12.108 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.581 7.051 10.992 1.00 0.00 H new ATOM 0 HG3 GLN A 14 11.142 8.163 9.711 1.00 0.00 H new ATOM 0 HE21 GLN A 14 12.175 10.051 9.837 1.00 0.00 H new ATOM 0 HE22 GLN A 14 12.601 10.891 11.331 1.00 0.00 H new ATOM 216 N ASN A 15 6.557 6.766 10.910 1.00 0.00 N ATOM 217 CA ASN A 15 5.391 6.208 11.586 1.00 0.00 C ATOM 218 C ASN A 15 4.574 5.309 10.658 1.00 0.00 C ATOM 219 O ASN A 15 3.669 4.606 11.107 1.00 0.00 O ATOM 220 CB ASN A 15 4.507 7.332 12.132 1.00 0.00 C ATOM 221 CG ASN A 15 5.028 7.892 13.441 1.00 0.00 C ATOM 222 OD1 ASN A 15 4.715 7.381 14.517 1.00 0.00 O ATOM 223 ND2 ASN A 15 5.831 8.947 13.356 1.00 0.00 N ATOM 0 H ASN A 15 6.411 7.692 10.508 1.00 0.00 H new ATOM 0 HA ASN A 15 5.753 5.596 12.412 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.446 8.133 11.396 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.494 6.956 12.278 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.214 9.366 14.203 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.064 9.338 12.443 1.00 0.00 H new ATOM 230 N GLY A 16 4.899 5.321 9.367 1.00 0.00 N ATOM 231 CA GLY A 16 4.177 4.495 8.418 1.00 0.00 C ATOM 232 C GLY A 16 2.880 5.134 7.966 1.00 0.00 C ATOM 233 O GLY A 16 2.824 6.339 7.733 1.00 0.00 O ATOM 0 H GLY A 16 5.647 5.886 8.964 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.808 4.307 7.550 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.963 3.527 8.872 1.00 0.00 H new ATOM 237 N PHE A 17 1.831 4.328 7.852 1.00 0.00 N ATOM 238 CA PHE A 17 0.530 4.829 7.427 1.00 0.00 C ATOM 239 C PHE A 17 -0.209 5.475 8.591 1.00 0.00 C ATOM 240 O PHE A 17 0.363 5.700 9.658 1.00 0.00 O ATOM 241 CB PHE A 17 -0.315 3.691 6.848 1.00 0.00 C ATOM 242 CG PHE A 17 -0.561 3.813 5.372 1.00 0.00 C ATOM 243 CD1 PHE A 17 -1.445 4.759 4.879 1.00 0.00 C ATOM 244 CD2 PHE A 17 0.086 2.975 4.478 1.00 0.00 C ATOM 245 CE1 PHE A 17 -1.675 4.870 3.520 1.00 0.00 C ATOM 246 CE2 PHE A 17 -0.141 3.081 3.119 1.00 0.00 C ATOM 247 CZ PHE A 17 -1.022 4.031 2.639 1.00 0.00 C ATOM 0 H PHE A 17 1.856 3.327 8.047 1.00 0.00 H new ATOM 0 HA PHE A 17 0.694 5.582 6.656 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.184 2.742 7.047 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.274 3.662 7.366 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.960 5.417 5.563 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.776 2.230 4.848 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.365 5.613 3.148 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.370 2.422 2.433 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.199 4.117 1.577 1.00 0.00 H new ATOM 257 N ASP A 18 -1.485 5.769 8.377 1.00 0.00 N ATOM 258 CA ASP A 18 -2.314 6.374 9.410 1.00 0.00 C ATOM 259 C ASP A 18 -3.467 5.448 9.776 1.00 0.00 C ATOM 260 O ASP A 18 -4.631 5.845 9.743 1.00 0.00 O ATOM 261 CB ASP A 18 -2.857 7.723 8.935 1.00 0.00 C ATOM 262 CG ASP A 18 -2.975 8.729 10.062 1.00 0.00 C ATOM 263 OD1 ASP A 18 -2.346 8.513 11.119 1.00 0.00 O ATOM 264 OD2 ASP A 18 -3.695 9.735 9.887 1.00 0.00 O ATOM 0 H ASP A 18 -1.969 5.598 7.495 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.698 6.535 10.295 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.201 8.123 8.162 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.836 7.577 8.478 1.00 0.00 H new ATOM 269 N VAL A 19 -3.134 4.203 10.105 1.00 0.00 N ATOM 270 CA VAL A 19 -4.138 3.204 10.459 1.00 0.00 C ATOM 271 C VAL A 19 -5.152 3.759 11.455 1.00 0.00 C ATOM 272 O VAL A 19 -6.295 3.306 11.508 1.00 0.00 O ATOM 273 CB VAL A 19 -3.489 1.940 11.050 1.00 0.00 C ATOM 274 CG1 VAL A 19 -2.918 1.070 9.940 1.00 0.00 C ATOM 275 CG2 VAL A 19 -2.411 2.310 12.058 1.00 0.00 C ATOM 0 H VAL A 19 -2.173 3.861 10.134 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.655 2.941 9.536 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.256 1.369 11.573 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.462 0.180 10.373 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.718 0.774 9.261 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.164 1.632 9.389 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.965 1.402 12.464 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.641 2.904 11.566 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.854 2.890 12.868 1.00 0.00 H new ATOM 285 N ASN A 20 -4.730 4.747 12.236 1.00 0.00 N ATOM 286 CA ASN A 20 -5.605 5.361 13.226 1.00 0.00 C ATOM 287 C ASN A 20 -6.696 6.191 12.555 1.00 0.00 C ATOM 288 O ASN A 20 -7.750 6.436 13.142 1.00 0.00 O ATOM 289 CB ASN A 20 -4.791 6.242 14.176 1.00 0.00 C ATOM 290 CG ASN A 20 -4.147 5.446 15.293 1.00 0.00 C ATOM 291 OD1 ASN A 20 -4.557 5.534 16.451 1.00 0.00 O ATOM 292 ND2 ASN A 20 -3.131 4.662 14.951 1.00 0.00 N ATOM 0 H ASN A 20 -3.789 5.139 12.203 1.00 0.00 H new ATOM 0 HA ASN A 20 -6.082 4.563 13.795 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.017 6.762 13.611 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.440 7.005 14.605 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.658 4.102 15.660 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.824 4.620 13.979 1.00 0.00 H new ATOM 299 N ASN A 21 -6.437 6.626 11.324 1.00 0.00 N ATOM 300 CA ASN A 21 -7.398 7.440 10.587 1.00 0.00 C ATOM 301 C ASN A 21 -7.553 6.960 9.145 1.00 0.00 C ATOM 302 O ASN A 21 -7.926 7.735 8.263 1.00 0.00 O ATOM 303 CB ASN A 21 -6.963 8.907 10.600 1.00 0.00 C ATOM 304 CG ASN A 21 -7.019 9.514 11.988 1.00 0.00 C ATOM 305 OD1 ASN A 21 -8.077 9.940 12.450 1.00 0.00 O ATOM 306 ND2 ASN A 21 -5.876 9.554 12.663 1.00 0.00 N ATOM 0 H ASN A 21 -5.573 6.429 10.818 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.364 7.340 11.081 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.947 8.985 10.213 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.604 9.479 9.930 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.852 9.949 13.603 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.022 9.189 12.241 1.00 0.00 H new ATOM 313 N LEU A 22 -7.275 5.681 8.908 1.00 0.00 N ATOM 314 CA LEU A 22 -7.404 5.111 7.570 1.00 0.00 C ATOM 315 C LEU A 22 -8.865 5.003 7.154 1.00 0.00 C ATOM 316 O LEU A 22 -9.764 5.016 7.994 1.00 0.00 O ATOM 317 CB LEU A 22 -6.743 3.734 7.496 1.00 0.00 C ATOM 318 CG LEU A 22 -5.228 3.753 7.294 1.00 0.00 C ATOM 319 CD1 LEU A 22 -4.686 2.336 7.196 1.00 0.00 C ATOM 320 CD2 LEU A 22 -4.867 4.551 6.049 1.00 0.00 C ATOM 0 H LEU A 22 -6.961 5.023 9.621 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.895 5.785 6.880 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.965 3.192 8.415 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.196 3.174 6.678 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.771 4.237 8.157 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.606 2.369 7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.914 1.795 8.114 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.149 1.827 6.351 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.785 4.554 5.920 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.335 4.095 5.176 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.223 5.576 6.158 1.00 0.00 H new ATOM 332 N ASP A 23 -9.092 4.906 5.849 1.00 0.00 N ATOM 333 CA ASP A 23 -10.442 4.798 5.315 1.00 0.00 C ATOM 334 C ASP A 23 -10.925 3.350 5.353 1.00 0.00 C ATOM 335 O ASP A 23 -10.163 2.426 5.069 1.00 0.00 O ATOM 336 CB ASP A 23 -10.483 5.323 3.878 1.00 0.00 C ATOM 337 CG ASP A 23 -11.880 5.728 3.450 1.00 0.00 C ATOM 338 OD1 ASP A 23 -12.464 6.619 4.101 1.00 0.00 O ATOM 339 OD2 ASP A 23 -12.388 5.154 2.464 1.00 0.00 O ATOM 0 H ASP A 23 -8.357 4.900 5.142 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.105 5.401 5.936 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.816 6.180 3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.108 4.554 3.202 1.00 0.00 H new ATOM 344 N PRO A 24 -12.204 3.132 5.709 1.00 0.00 N ATOM 345 CA PRO A 24 -12.782 1.787 5.786 1.00 0.00 C ATOM 346 C PRO A 24 -12.633 1.013 4.480 1.00 0.00 C ATOM 347 O PRO A 24 -12.736 -0.214 4.460 1.00 0.00 O ATOM 348 CB PRO A 24 -14.261 2.044 6.087 1.00 0.00 C ATOM 349 CG PRO A 24 -14.304 3.402 6.694 1.00 0.00 C ATOM 350 CD PRO A 24 -13.180 4.175 6.067 1.00 0.00 C ATOM 0 HA PRO A 24 -12.281 1.177 6.538 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -14.862 1.999 5.178 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -14.660 1.294 6.770 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -15.263 3.884 6.503 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -14.184 3.349 7.776 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -13.514 4.730 5.190 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.756 4.901 6.761 1.00 0.00 H new ATOM 358 N ASP A 25 -12.384 1.734 3.393 1.00 0.00 N ATOM 359 CA ASP A 25 -12.229 1.112 2.085 1.00 0.00 C ATOM 360 C ASP A 25 -10.824 0.545 1.909 1.00 0.00 C ATOM 361 O ASP A 25 -10.655 -0.645 1.643 1.00 0.00 O ATOM 362 CB ASP A 25 -12.523 2.127 0.979 1.00 0.00 C ATOM 363 CG ASP A 25 -13.907 2.733 1.102 1.00 0.00 C ATOM 364 OD1 ASP A 25 -14.132 3.509 2.054 1.00 0.00 O ATOM 365 OD2 ASP A 25 -14.766 2.429 0.248 1.00 0.00 O ATOM 0 H ASP A 25 -12.285 2.749 3.392 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.941 0.290 2.017 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.778 2.922 1.012 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.428 1.640 0.008 1.00 0.00 H new ATOM 370 N LEU A 26 -9.819 1.405 2.044 1.00 0.00 N ATOM 371 CA LEU A 26 -8.431 0.984 1.889 1.00 0.00 C ATOM 372 C LEU A 26 -7.989 0.106 3.055 1.00 0.00 C ATOM 373 O LEU A 26 -7.300 -0.895 2.862 1.00 0.00 O ATOM 374 CB LEU A 26 -7.510 2.200 1.768 1.00 0.00 C ATOM 375 CG LEU A 26 -7.445 3.096 3.005 1.00 0.00 C ATOM 376 CD1 LEU A 26 -6.273 2.699 3.891 1.00 0.00 C ATOM 377 CD2 LEU A 26 -7.337 4.555 2.592 1.00 0.00 C ATOM 0 H LEU A 26 -9.939 2.395 2.260 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.362 0.397 0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.503 1.851 1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.839 2.802 0.921 1.00 0.00 H new ATOM 0 HG LEU A 26 -8.363 2.966 3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.243 3.348 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.393 1.664 4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.343 2.801 3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.292 5.183 3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.434 4.700 1.999 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.208 4.830 1.998 1.00 0.00 H new ATOM 389 N ARG A 27 -8.382 0.487 4.266 1.00 0.00 N ATOM 390 CA ARG A 27 -8.025 -0.280 5.453 1.00 0.00 C ATOM 391 C ARG A 27 -8.511 -1.719 5.324 1.00 0.00 C ATOM 392 O ARG A 27 -7.836 -2.655 5.752 1.00 0.00 O ATOM 393 CB ARG A 27 -8.618 0.366 6.707 1.00 0.00 C ATOM 394 CG ARG A 27 -10.128 0.228 6.809 1.00 0.00 C ATOM 395 CD ARG A 27 -10.524 -1.027 7.568 1.00 0.00 C ATOM 396 NE ARG A 27 -10.999 -0.726 8.915 1.00 0.00 N ATOM 397 CZ ARG A 27 -11.078 -1.630 9.886 1.00 0.00 C ATOM 398 NH1 ARG A 27 -10.715 -2.885 9.658 1.00 0.00 N ATOM 399 NH2 ARG A 27 -11.521 -1.280 11.086 1.00 0.00 N ATOM 0 H ARG A 27 -8.945 1.318 4.451 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.939 -0.285 5.544 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.160 -0.084 7.588 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.357 1.424 6.718 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.541 1.103 7.311 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.560 0.201 5.809 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.305 -1.552 7.018 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.668 -1.700 7.627 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.286 0.231 9.122 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.374 -3.158 8.736 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.776 -3.577 10.405 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.802 -0.316 11.265 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.581 -1.975 11.830 1.00 0.00 H new ATOM 413 N SER A 28 -9.687 -1.886 4.728 1.00 0.00 N ATOM 414 CA SER A 28 -10.258 -3.211 4.523 1.00 0.00 C ATOM 415 C SER A 28 -9.376 -4.041 3.596 1.00 0.00 C ATOM 416 O SER A 28 -9.227 -5.249 3.781 1.00 0.00 O ATOM 417 CB SER A 28 -11.667 -3.099 3.939 1.00 0.00 C ATOM 418 OG SER A 28 -12.267 -4.375 3.803 1.00 0.00 O ATOM 0 H SER A 28 -10.263 -1.120 4.379 1.00 0.00 H new ATOM 0 HA SER A 28 -10.314 -3.710 5.490 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.282 -2.472 4.584 1.00 0.00 H new ATOM 0 HB3 SER A 28 -11.623 -2.609 2.966 1.00 0.00 H new ATOM 0 HG SER A 28 -13.086 -4.410 4.339 1.00 0.00 H new ATOM 424 N LEU A 29 -8.796 -3.384 2.597 1.00 0.00 N ATOM 425 CA LEU A 29 -7.926 -4.059 1.641 1.00 0.00 C ATOM 426 C LEU A 29 -6.775 -4.754 2.358 1.00 0.00 C ATOM 427 O LEU A 29 -6.550 -5.951 2.179 1.00 0.00 O ATOM 428 CB LEU A 29 -7.376 -3.060 0.622 1.00 0.00 C ATOM 429 CG LEU A 29 -6.293 -3.613 -0.305 1.00 0.00 C ATOM 430 CD1 LEU A 29 -6.884 -4.635 -1.262 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.620 -2.486 -1.074 1.00 0.00 C ATOM 0 H LEU A 29 -8.913 -2.385 2.428 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.516 -4.811 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -8.202 -2.693 0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.971 -2.202 1.159 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.538 -4.109 0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.100 -5.018 -1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.318 -5.458 -0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.659 -4.163 -1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.852 -2.900 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.363 -1.960 -1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.162 -1.790 -0.372 1.00 0.00 H new ATOM 443 N PHE A 30 -6.052 -3.996 3.176 1.00 0.00 N ATOM 444 CA PHE A 30 -4.931 -4.543 3.930 1.00 0.00 C ATOM 445 C PHE A 30 -5.359 -5.787 4.699 1.00 0.00 C ATOM 446 O PHE A 30 -4.649 -6.792 4.720 1.00 0.00 O ATOM 447 CB PHE A 30 -4.381 -3.494 4.898 1.00 0.00 C ATOM 448 CG PHE A 30 -3.992 -2.207 4.230 1.00 0.00 C ATOM 449 CD1 PHE A 30 -3.387 -2.213 2.984 1.00 0.00 C ATOM 450 CD2 PHE A 30 -4.232 -0.991 4.849 1.00 0.00 C ATOM 451 CE1 PHE A 30 -3.028 -1.029 2.367 1.00 0.00 C ATOM 452 CE2 PHE A 30 -3.876 0.196 4.238 1.00 0.00 C ATOM 453 CZ PHE A 30 -3.273 0.177 2.995 1.00 0.00 C ATOM 0 H PHE A 30 -6.222 -3.003 3.333 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.147 -4.821 3.226 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.132 -3.286 5.660 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.511 -3.905 5.411 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.194 -3.153 2.489 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.703 -0.971 5.821 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.557 -1.047 1.395 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.069 1.137 4.731 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.994 1.103 2.515 1.00 0.00 H new ATOM 463 N SER A 31 -6.531 -5.714 5.322 1.00 0.00 N ATOM 464 CA SER A 31 -7.064 -6.837 6.082 1.00 0.00 C ATOM 465 C SER A 31 -7.290 -8.044 5.177 1.00 0.00 C ATOM 466 O SER A 31 -6.800 -9.139 5.453 1.00 0.00 O ATOM 467 CB SER A 31 -8.376 -6.442 6.763 1.00 0.00 C ATOM 468 OG SER A 31 -8.322 -5.110 7.241 1.00 0.00 O ATOM 0 H SER A 31 -7.129 -4.888 5.315 1.00 0.00 H new ATOM 0 HA SER A 31 -6.335 -7.108 6.845 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.201 -6.545 6.058 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.578 -7.121 7.591 1.00 0.00 H new ATOM 0 HG SER A 31 -9.173 -4.882 7.670 1.00 0.00 H new ATOM 474 N ARG A 32 -8.033 -7.834 4.095 1.00 0.00 N ATOM 475 CA ARG A 32 -8.321 -8.904 3.146 1.00 0.00 C ATOM 476 C ARG A 32 -7.032 -9.495 2.588 1.00 0.00 C ATOM 477 O ARG A 32 -6.973 -10.678 2.253 1.00 0.00 O ATOM 478 CB ARG A 32 -9.188 -8.377 2.000 1.00 0.00 C ATOM 479 CG ARG A 32 -10.601 -8.016 2.426 1.00 0.00 C ATOM 480 CD ARG A 32 -11.185 -6.919 1.551 1.00 0.00 C ATOM 481 NE ARG A 32 -12.364 -6.306 2.158 1.00 0.00 N ATOM 482 CZ ARG A 32 -13.280 -5.631 1.470 1.00 0.00 C ATOM 483 NH1 ARG A 32 -13.152 -5.484 0.159 1.00 0.00 N ATOM 484 NH2 ARG A 32 -14.324 -5.103 2.094 1.00 0.00 N ATOM 0 H ARG A 32 -8.446 -6.933 3.854 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.863 -9.688 3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.711 -7.497 1.569 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.235 -9.131 1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.235 -8.901 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.596 -7.689 3.466 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.429 -6.154 1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.452 -7.334 0.579 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.492 -6.401 3.166 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.350 -5.889 -0.324 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.856 -4.966 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.425 -5.214 3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.026 -4.585 1.565 1.00 0.00 H new ATOM 498 N ALA A 33 -6.002 -8.662 2.494 1.00 0.00 N ATOM 499 CA ALA A 33 -4.713 -9.096 1.972 1.00 0.00 C ATOM 500 C ALA A 33 -3.889 -9.797 3.050 1.00 0.00 C ATOM 501 O ALA A 33 -2.992 -10.582 2.745 1.00 0.00 O ATOM 502 CB ALA A 33 -3.949 -7.909 1.408 1.00 0.00 C ATOM 0 H ALA A 33 -6.035 -7.681 2.773 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.895 -9.812 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.987 -8.246 1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.526 -7.455 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -3.785 -7.174 2.196 1.00 0.00 H new ATOM 508 N GLY A 34 -4.202 -9.512 4.310 1.00 0.00 N ATOM 509 CA GLY A 34 -3.481 -10.125 5.411 1.00 0.00 C ATOM 510 C GLY A 34 -2.418 -9.214 5.998 1.00 0.00 C ATOM 511 O GLY A 34 -1.567 -9.662 6.767 1.00 0.00 O ATOM 0 H GLY A 34 -4.942 -8.868 4.588 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.188 -10.402 6.193 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.013 -11.046 5.064 1.00 0.00 H new ATOM 515 N ILE A 35 -2.462 -7.934 5.637 1.00 0.00 N ATOM 516 CA ILE A 35 -1.495 -6.965 6.137 1.00 0.00 C ATOM 517 C ILE A 35 -1.943 -6.380 7.473 1.00 0.00 C ATOM 518 O ILE A 35 -2.990 -5.739 7.561 1.00 0.00 O ATOM 519 CB ILE A 35 -1.283 -5.817 5.133 1.00 0.00 C ATOM 520 CG1 ILE A 35 -0.843 -6.371 3.777 1.00 0.00 C ATOM 521 CG2 ILE A 35 -0.258 -4.826 5.665 1.00 0.00 C ATOM 522 CD1 ILE A 35 -0.798 -5.328 2.682 1.00 0.00 C ATOM 0 H ILE A 35 -3.157 -7.545 5.000 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.554 -7.498 6.274 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.229 -5.292 5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.145 -6.820 3.881 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.525 -7.168 3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.121 -4.021 4.943 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.610 -4.410 6.609 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.692 -5.336 5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.478 -5.793 1.750 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.790 -4.896 2.550 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.094 -4.543 2.956 1.00 0.00 H new ATOM 534 N SER A 36 -1.139 -6.596 8.508 1.00 0.00 N ATOM 535 CA SER A 36 -1.449 -6.084 9.837 1.00 0.00 C ATOM 536 C SER A 36 -0.918 -4.665 10.010 1.00 0.00 C ATOM 537 O SER A 36 -0.065 -4.213 9.245 1.00 0.00 O ATOM 538 CB SER A 36 -0.854 -6.998 10.910 1.00 0.00 C ATOM 539 OG SER A 36 -0.570 -8.283 10.385 1.00 0.00 O ATOM 0 H SER A 36 -0.267 -7.123 8.452 1.00 0.00 H new ATOM 0 HA SER A 36 -2.533 -6.063 9.948 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.059 -6.553 11.305 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.551 -7.088 11.743 1.00 0.00 H new ATOM 0 HG SER A 36 -0.189 -8.847 11.090 1.00 0.00 H new ATOM 545 N GLU A 37 -1.428 -3.964 11.017 1.00 0.00 N ATOM 546 CA GLU A 37 -1.002 -2.596 11.289 1.00 0.00 C ATOM 547 C GLU A 37 0.514 -2.515 11.416 1.00 0.00 C ATOM 548 O GLU A 37 1.120 -1.490 11.103 1.00 0.00 O ATOM 549 CB GLU A 37 -1.661 -2.079 12.569 1.00 0.00 C ATOM 550 CG GLU A 37 -2.807 -1.114 12.314 1.00 0.00 C ATOM 551 CD GLU A 37 -3.951 -1.297 13.292 1.00 0.00 C ATOM 552 OE1 GLU A 37 -4.665 -2.317 13.186 1.00 0.00 O ATOM 553 OE2 GLU A 37 -4.132 -0.422 14.164 1.00 0.00 O ATOM 0 H GLU A 37 -2.137 -4.320 11.658 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.313 -1.972 10.451 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.032 -2.927 13.145 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.908 -1.583 13.181 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.437 -0.091 12.380 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.176 -1.254 11.298 1.00 0.00 H new ATOM 560 N ALA A 38 1.124 -3.602 11.878 1.00 0.00 N ATOM 561 CA ALA A 38 2.571 -3.654 12.042 1.00 0.00 C ATOM 562 C ALA A 38 3.278 -3.300 10.738 1.00 0.00 C ATOM 563 O ALA A 38 4.274 -2.577 10.737 1.00 0.00 O ATOM 564 CB ALA A 38 2.999 -5.031 12.524 1.00 0.00 C ATOM 0 H ALA A 38 0.638 -4.458 12.145 1.00 0.00 H new ATOM 0 HA ALA A 38 2.857 -2.918 12.793 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.082 -5.055 12.642 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.525 -5.245 13.482 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.697 -5.782 11.794 1.00 0.00 H new ATOM 570 N GLN A 39 2.749 -3.808 9.629 1.00 0.00 N ATOM 571 CA GLN A 39 3.322 -3.537 8.316 1.00 0.00 C ATOM 572 C GLN A 39 2.926 -2.146 7.831 1.00 0.00 C ATOM 573 O GLN A 39 3.672 -1.497 7.098 1.00 0.00 O ATOM 574 CB GLN A 39 2.862 -4.590 7.306 1.00 0.00 C ATOM 575 CG GLN A 39 3.520 -5.947 7.498 1.00 0.00 C ATOM 576 CD GLN A 39 3.137 -6.937 6.416 1.00 0.00 C ATOM 577 OE1 GLN A 39 3.982 -7.388 5.643 1.00 0.00 O ATOM 578 NE2 GLN A 39 1.855 -7.279 6.353 1.00 0.00 N ATOM 0 H GLN A 39 1.925 -4.409 9.614 1.00 0.00 H new ATOM 0 HA GLN A 39 4.408 -3.580 8.404 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.781 -4.706 7.382 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.074 -4.232 6.299 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.603 -5.824 7.506 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.237 -6.350 8.471 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.188 -6.881 7.014 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.538 -7.940 5.644 1.00 0.00 H new ATOM 587 N LEU A 40 1.748 -1.694 8.249 1.00 0.00 N ATOM 588 CA LEU A 40 1.256 -0.377 7.866 1.00 0.00 C ATOM 589 C LEU A 40 2.044 0.720 8.573 1.00 0.00 C ATOM 590 O LEU A 40 2.173 1.833 8.064 1.00 0.00 O ATOM 591 CB LEU A 40 -0.232 -0.247 8.197 1.00 0.00 C ATOM 592 CG LEU A 40 -1.167 -1.073 7.310 1.00 0.00 C ATOM 593 CD1 LEU A 40 -2.618 -0.836 7.699 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.944 -0.736 5.844 1.00 0.00 C ATOM 0 H LEU A 40 1.117 -2.221 8.853 1.00 0.00 H new ATOM 0 HA LEU A 40 1.391 -0.264 6.790 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.385 -0.543 9.235 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.516 0.803 8.120 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.941 -2.129 7.458 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.268 -1.431 7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.768 -1.127 8.739 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.859 0.220 7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.617 -1.332 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.144 0.323 5.680 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.088 -0.957 5.573 1.00 0.00 H new ATOM 606 N THR A 41 2.572 0.395 9.749 1.00 0.00 N ATOM 607 CA THR A 41 3.352 1.350 10.528 1.00 0.00 C ATOM 608 C THR A 41 4.856 1.162 10.313 1.00 0.00 C ATOM 609 O THR A 41 5.663 1.903 10.873 1.00 0.00 O ATOM 610 CB THR A 41 3.020 1.209 12.016 1.00 0.00 C ATOM 611 OG1 THR A 41 3.667 0.075 12.567 1.00 0.00 O ATOM 612 CG2 THR A 41 1.538 1.072 12.291 1.00 0.00 C ATOM 0 H THR A 41 2.474 -0.523 10.183 1.00 0.00 H new ATOM 0 HA THR A 41 3.087 2.350 10.186 1.00 0.00 H new ATOM 0 HB THR A 41 3.373 2.131 12.479 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.690 -0.644 11.901 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.374 0.976 13.364 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.016 1.955 11.922 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.154 0.186 11.785 1.00 0.00 H new ATOM 620 N ASP A 42 5.233 0.172 9.503 1.00 0.00 N ATOM 621 CA ASP A 42 6.641 -0.095 9.229 1.00 0.00 C ATOM 622 C ASP A 42 7.167 0.828 8.135 1.00 0.00 C ATOM 623 O ASP A 42 6.620 0.876 7.036 1.00 0.00 O ATOM 624 CB ASP A 42 6.831 -1.555 8.814 1.00 0.00 C ATOM 625 CG ASP A 42 8.286 -1.979 8.841 1.00 0.00 C ATOM 626 OD1 ASP A 42 8.792 -2.296 9.938 1.00 0.00 O ATOM 627 OD2 ASP A 42 8.920 -1.994 7.765 1.00 0.00 O ATOM 0 H ASP A 42 4.584 -0.455 9.028 1.00 0.00 H new ATOM 0 HA ASP A 42 7.206 0.094 10.142 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.256 -2.197 9.481 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.432 -1.699 7.810 1.00 0.00 H new ATOM 632 N ALA A 43 8.232 1.558 8.444 1.00 0.00 N ATOM 633 CA ALA A 43 8.827 2.486 7.488 1.00 0.00 C ATOM 634 C ALA A 43 9.101 1.810 6.146 1.00 0.00 C ATOM 635 O ALA A 43 8.881 2.401 5.088 1.00 0.00 O ATOM 636 CB ALA A 43 10.111 3.073 8.053 1.00 0.00 C ATOM 0 H ALA A 43 8.702 1.526 9.349 1.00 0.00 H new ATOM 0 HA ALA A 43 8.112 3.290 7.316 1.00 0.00 H new ATOM 0 HB1 ALA A 43 10.545 3.764 7.330 1.00 0.00 H new ATOM 0 HB2 ALA A 43 9.891 3.607 8.978 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.819 2.270 8.257 1.00 0.00 H new ATOM 642 N GLU A 44 9.598 0.578 6.195 1.00 0.00 N ATOM 643 CA GLU A 44 9.930 -0.162 4.982 1.00 0.00 C ATOM 644 C GLU A 44 8.677 -0.624 4.244 1.00 0.00 C ATOM 645 O GLU A 44 8.483 -0.302 3.072 1.00 0.00 O ATOM 646 CB GLU A 44 10.805 -1.371 5.324 1.00 0.00 C ATOM 647 CG GLU A 44 11.141 -2.239 4.122 1.00 0.00 C ATOM 648 CD GLU A 44 12.265 -3.216 4.405 1.00 0.00 C ATOM 649 OE1 GLU A 44 12.812 -3.183 5.528 1.00 0.00 O ATOM 650 OE2 GLU A 44 12.600 -4.013 3.504 1.00 0.00 O ATOM 0 H GLU A 44 9.780 0.071 7.061 1.00 0.00 H new ATOM 0 HA GLU A 44 10.479 0.512 4.325 1.00 0.00 H new ATOM 0 HB2 GLU A 44 11.732 -1.021 5.779 1.00 0.00 H new ATOM 0 HB3 GLU A 44 10.294 -1.980 6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.252 -2.792 3.818 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.422 -1.600 3.284 1.00 0.00 H new ATOM 657 N THR A 45 7.836 -1.392 4.929 1.00 0.00 N ATOM 658 CA THR A 45 6.617 -1.921 4.325 1.00 0.00 C ATOM 659 C THR A 45 5.629 -0.805 3.999 1.00 0.00 C ATOM 660 O THR A 45 4.955 -0.844 2.973 1.00 0.00 O ATOM 661 CB THR A 45 5.963 -2.940 5.259 1.00 0.00 C ATOM 662 OG1 THR A 45 6.930 -3.533 6.109 1.00 0.00 O ATOM 663 CG2 THR A 45 5.250 -4.055 4.525 1.00 0.00 C ATOM 0 H THR A 45 7.976 -1.662 5.903 1.00 0.00 H new ATOM 0 HA THR A 45 6.893 -2.413 3.392 1.00 0.00 H new ATOM 0 HB THR A 45 5.226 -2.376 5.831 1.00 0.00 H new ATOM 0 HG1 THR A 45 6.493 -4.181 6.700 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.809 -4.742 5.247 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.464 -3.634 3.898 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.963 -4.593 3.900 1.00 0.00 H new ATOM 671 N SER A 46 5.553 0.195 4.865 1.00 0.00 N ATOM 672 CA SER A 46 4.644 1.313 4.646 1.00 0.00 C ATOM 673 C SER A 46 4.923 1.964 3.297 1.00 0.00 C ATOM 674 O SER A 46 4.002 2.363 2.585 1.00 0.00 O ATOM 675 CB SER A 46 4.788 2.347 5.764 1.00 0.00 C ATOM 676 OG SER A 46 6.057 2.975 5.718 1.00 0.00 O ATOM 0 H SER A 46 6.105 0.256 5.720 1.00 0.00 H new ATOM 0 HA SER A 46 3.623 0.932 4.651 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.004 3.098 5.672 1.00 0.00 H new ATOM 0 HB3 SER A 46 4.653 1.863 6.731 1.00 0.00 H new ATOM 0 HG SER A 46 6.736 2.366 6.076 1.00 0.00 H new ATOM 682 N LYS A 47 6.202 2.058 2.953 1.00 0.00 N ATOM 683 CA LYS A 47 6.621 2.653 1.690 1.00 0.00 C ATOM 684 C LYS A 47 6.081 1.867 0.498 1.00 0.00 C ATOM 685 O LYS A 47 5.435 2.427 -0.388 1.00 0.00 O ATOM 686 CB LYS A 47 8.148 2.711 1.626 1.00 0.00 C ATOM 687 CG LYS A 47 8.681 3.387 0.375 1.00 0.00 C ATOM 688 CD LYS A 47 8.797 4.889 0.566 1.00 0.00 C ATOM 689 CE LYS A 47 9.813 5.496 -0.387 1.00 0.00 C ATOM 690 NZ LYS A 47 9.586 6.953 -0.589 1.00 0.00 N ATOM 0 H LYS A 47 6.971 1.727 3.535 1.00 0.00 H new ATOM 0 HA LYS A 47 6.214 3.663 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 47 8.520 3.243 2.502 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.544 1.697 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.658 2.974 0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.020 3.175 -0.465 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.824 5.353 0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.087 5.104 1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.818 5.336 0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.760 4.984 -1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 10.300 7.328 -1.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.637 7.105 -0.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.662 7.446 0.324 1.00 0.00 H new ATOM 704 N LEU A 48 6.376 0.572 0.463 1.00 0.00 N ATOM 705 CA LEU A 48 5.934 -0.281 -0.635 1.00 0.00 C ATOM 706 C LEU A 48 4.413 -0.420 -0.652 1.00 0.00 C ATOM 707 O LEU A 48 3.808 -0.575 -1.713 1.00 0.00 O ATOM 708 CB LEU A 48 6.588 -1.665 -0.539 1.00 0.00 C ATOM 709 CG LEU A 48 5.944 -2.631 0.458 1.00 0.00 C ATOM 710 CD1 LEU A 48 4.725 -3.302 -0.157 1.00 0.00 C ATOM 711 CD2 LEU A 48 6.953 -3.672 0.916 1.00 0.00 C ATOM 0 H LEU A 48 6.918 0.091 1.180 1.00 0.00 H new ATOM 0 HA LEU A 48 6.243 0.193 -1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.570 -2.125 -1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.635 -1.534 -0.267 1.00 0.00 H new ATOM 0 HG LEU A 48 5.618 -2.061 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.281 -3.985 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.994 -2.543 -0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.025 -3.859 -1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.479 -4.351 1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.309 -4.237 0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.795 -3.175 1.398 1.00 0.00 H new ATOM 723 N ILE A 49 3.801 -0.381 0.528 1.00 0.00 N ATOM 724 CA ILE A 49 2.353 -0.529 0.640 1.00 0.00 C ATOM 725 C ILE A 49 1.615 0.666 0.032 1.00 0.00 C ATOM 726 O ILE A 49 0.863 0.509 -0.926 1.00 0.00 O ATOM 727 CB ILE A 49 1.918 -0.727 2.113 1.00 0.00 C ATOM 728 CG1 ILE A 49 2.452 -2.061 2.640 1.00 0.00 C ATOM 729 CG2 ILE A 49 0.400 -0.684 2.255 1.00 0.00 C ATOM 730 CD1 ILE A 49 2.526 -2.130 4.150 1.00 0.00 C ATOM 0 H ILE A 49 4.283 -0.249 1.417 1.00 0.00 H new ATOM 0 HA ILE A 49 2.082 -1.421 0.076 1.00 0.00 H new ATOM 0 HB ILE A 49 2.336 0.091 2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.813 -2.867 2.279 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.446 -2.233 2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.128 -0.826 3.301 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.030 0.282 1.912 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.044 -1.477 1.654 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.913 -3.103 4.451 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.188 -1.346 4.518 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.530 -1.990 4.570 1.00 0.00 H new ATOM 742 N TYR A 50 1.795 1.851 0.607 1.00 0.00 N ATOM 743 CA TYR A 50 1.095 3.031 0.110 1.00 0.00 C ATOM 744 C TYR A 50 1.355 3.214 -1.387 1.00 0.00 C ATOM 745 O TYR A 50 0.453 3.566 -2.147 1.00 0.00 O ATOM 746 CB TYR A 50 1.486 4.288 0.911 1.00 0.00 C ATOM 747 CG TYR A 50 2.641 5.089 0.344 1.00 0.00 C ATOM 748 CD1 TYR A 50 3.940 4.608 0.389 1.00 0.00 C ATOM 749 CD2 TYR A 50 2.419 6.332 -0.234 1.00 0.00 C ATOM 750 CE1 TYR A 50 4.989 5.343 -0.129 1.00 0.00 C ATOM 751 CE2 TYR A 50 3.459 7.073 -0.754 1.00 0.00 C ATOM 752 CZ TYR A 50 4.744 6.575 -0.700 1.00 0.00 C ATOM 753 OH TYR A 50 5.786 7.310 -1.217 1.00 0.00 O ATOM 0 H TYR A 50 2.409 2.019 1.404 1.00 0.00 H new ATOM 0 HA TYR A 50 0.024 2.881 0.250 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.615 4.939 0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.740 3.986 1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.135 3.644 0.836 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.414 6.725 -0.277 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.996 4.955 -0.087 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.269 8.038 -1.201 1.00 0.00 H new ATOM 0 HH TYR A 50 6.167 7.877 -0.514 1.00 0.00 H new ATOM 763 N ASP A 51 2.595 2.964 -1.801 1.00 0.00 N ATOM 764 CA ASP A 51 2.975 3.089 -3.204 1.00 0.00 C ATOM 765 C ASP A 51 2.075 2.231 -4.087 1.00 0.00 C ATOM 766 O ASP A 51 1.782 2.591 -5.227 1.00 0.00 O ATOM 767 CB ASP A 51 4.438 2.684 -3.398 1.00 0.00 C ATOM 768 CG ASP A 51 5.373 3.877 -3.377 1.00 0.00 C ATOM 769 OD1 ASP A 51 4.894 5.010 -3.595 1.00 0.00 O ATOM 770 OD2 ASP A 51 6.583 3.679 -3.141 1.00 0.00 O ATOM 0 H ASP A 51 3.353 2.674 -1.184 1.00 0.00 H new ATOM 0 HA ASP A 51 2.855 4.132 -3.496 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.726 1.985 -2.613 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.544 2.158 -4.347 1.00 0.00 H new ATOM 775 N PHE A 52 1.635 1.098 -3.549 1.00 0.00 N ATOM 776 CA PHE A 52 0.747 0.202 -4.278 1.00 0.00 C ATOM 777 C PHE A 52 -0.576 0.902 -4.564 1.00 0.00 C ATOM 778 O PHE A 52 -1.140 0.774 -5.649 1.00 0.00 O ATOM 779 CB PHE A 52 0.512 -1.078 -3.467 1.00 0.00 C ATOM 780 CG PHE A 52 -0.500 -2.010 -4.065 1.00 0.00 C ATOM 781 CD1 PHE A 52 -0.161 -2.836 -5.123 1.00 0.00 C ATOM 782 CD2 PHE A 52 -1.781 -2.085 -3.542 1.00 0.00 C ATOM 783 CE1 PHE A 52 -1.090 -3.702 -5.668 1.00 0.00 C ATOM 784 CE2 PHE A 52 -2.713 -2.952 -4.080 1.00 0.00 C ATOM 785 CZ PHE A 52 -2.367 -3.760 -5.146 1.00 0.00 C ATOM 0 H PHE A 52 1.879 0.779 -2.611 1.00 0.00 H new ATOM 0 HA PHE A 52 1.211 -0.068 -5.226 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.459 -1.607 -3.363 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.188 -0.804 -2.463 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.840 -2.803 -5.527 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.054 -1.459 -2.705 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.817 -4.333 -6.501 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.710 -2.998 -3.668 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.094 -4.436 -5.570 1.00 0.00 H new ATOM 795 N ILE A 53 -1.038 1.683 -3.595 1.00 0.00 N ATOM 796 CA ILE A 53 -2.264 2.452 -3.751 1.00 0.00 C ATOM 797 C ILE A 53 -2.144 3.400 -4.940 1.00 0.00 C ATOM 798 O ILE A 53 -3.133 3.720 -5.599 1.00 0.00 O ATOM 799 CB ILE A 53 -2.576 3.254 -2.470 1.00 0.00 C ATOM 800 CG1 ILE A 53 -2.784 2.294 -1.296 1.00 0.00 C ATOM 801 CG2 ILE A 53 -3.799 4.144 -2.660 1.00 0.00 C ATOM 802 CD1 ILE A 53 -3.292 2.964 -0.039 1.00 0.00 C ATOM 0 H ILE A 53 -0.580 1.800 -2.691 1.00 0.00 H new ATOM 0 HA ILE A 53 -3.082 1.754 -3.931 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.728 3.903 -2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -3.490 1.519 -1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.840 1.796 -1.075 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -3.994 4.696 -1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.615 4.846 -3.473 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.664 3.527 -2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -3.414 2.219 0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.576 3.719 0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -4.252 3.438 -0.242 1.00 0.00 H new ATOM 814 N GLU A 54 -0.916 3.820 -5.227 1.00 0.00 N ATOM 815 CA GLU A 54 -0.655 4.712 -6.348 1.00 0.00 C ATOM 816 C GLU A 54 -0.897 3.996 -7.672 1.00 0.00 C ATOM 817 O GLU A 54 -1.420 4.584 -8.619 1.00 0.00 O ATOM 818 CB GLU A 54 0.783 5.232 -6.290 1.00 0.00 C ATOM 819 CG GLU A 54 0.889 6.742 -6.422 1.00 0.00 C ATOM 820 CD GLU A 54 2.304 7.205 -6.707 1.00 0.00 C ATOM 821 OE1 GLU A 54 3.198 6.342 -6.828 1.00 0.00 O ATOM 822 OE2 GLU A 54 2.518 8.432 -6.807 1.00 0.00 O ATOM 0 H GLU A 54 -0.086 3.556 -4.697 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.340 5.557 -6.279 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.234 4.926 -5.346 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.362 4.764 -7.086 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.232 7.080 -7.223 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.536 7.209 -5.502 1.00 0.00 H new ATOM 829 N ASP A 55 -0.522 2.721 -7.730 1.00 0.00 N ATOM 830 CA ASP A 55 -0.711 1.930 -8.939 1.00 0.00 C ATOM 831 C ASP A 55 -2.198 1.732 -9.225 1.00 0.00 C ATOM 832 O ASP A 55 -2.602 1.544 -10.373 1.00 0.00 O ATOM 833 CB ASP A 55 0.015 0.579 -8.821 1.00 0.00 C ATOM 834 CG ASP A 55 -0.740 -0.448 -7.995 1.00 0.00 C ATOM 835 OD1 ASP A 55 -1.899 -0.759 -8.341 1.00 0.00 O ATOM 836 OD2 ASP A 55 -0.158 -0.961 -7.018 1.00 0.00 O ATOM 0 H ASP A 55 -0.088 2.217 -6.957 1.00 0.00 H new ATOM 0 HA ASP A 55 -0.277 2.473 -9.779 1.00 0.00 H new ATOM 0 HB2 ASP A 55 0.182 0.177 -9.820 1.00 0.00 H new ATOM 0 HB3 ASP A 55 0.996 0.741 -8.375 1.00 0.00 H new ATOM 841 N GLN A 56 -3.010 1.801 -8.174 1.00 0.00 N ATOM 842 CA GLN A 56 -4.455 1.656 -8.307 1.00 0.00 C ATOM 843 C GLN A 56 -5.111 2.983 -8.688 1.00 0.00 C ATOM 844 O GLN A 56 -6.302 3.027 -8.993 1.00 0.00 O ATOM 845 CB GLN A 56 -5.052 1.145 -6.997 1.00 0.00 C ATOM 846 CG GLN A 56 -4.868 -0.348 -6.788 1.00 0.00 C ATOM 847 CD GLN A 56 -3.911 -0.658 -5.671 1.00 0.00 C ATOM 848 OE1 GLN A 56 -2.755 -1.009 -5.908 1.00 0.00 O ATOM 849 NE2 GLN A 56 -4.383 -0.534 -4.448 1.00 0.00 N ATOM 0 H GLN A 56 -2.690 1.957 -7.218 1.00 0.00 H new ATOM 0 HA GLN A 56 -4.649 0.936 -9.102 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -4.593 1.679 -6.165 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -6.117 1.378 -6.977 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -5.834 -0.803 -6.571 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -4.503 -0.799 -7.711 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -5.349 -0.240 -4.301 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -3.783 -0.732 -3.647 1.00 0.00 H new ATOM 858 N GLY A 57 -4.330 4.063 -8.672 1.00 0.00 N ATOM 859 CA GLY A 57 -4.862 5.370 -8.999 1.00 0.00 C ATOM 860 C GLY A 57 -4.881 6.293 -7.796 1.00 0.00 C ATOM 861 O GLY A 57 -5.632 7.268 -7.762 1.00 0.00 O ATOM 0 H GLY A 57 -3.337 4.052 -8.438 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -4.261 5.818 -9.790 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -5.874 5.262 -9.389 1.00 0.00 H new ATOM 865 N GLY A 58 -4.054 5.978 -6.803 1.00 0.00 N ATOM 866 CA GLY A 58 -3.984 6.793 -5.607 1.00 0.00 C ATOM 867 C GLY A 58 -5.054 6.442 -4.593 1.00 0.00 C ATOM 868 O GLY A 58 -5.961 5.660 -4.878 1.00 0.00 O ATOM 0 H GLY A 58 -3.431 5.171 -6.807 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.002 6.673 -5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.081 7.843 -5.882 1.00 0.00 H new ATOM 872 N LEU A 59 -4.944 7.027 -3.406 1.00 0.00 N ATOM 873 CA LEU A 59 -5.902 6.787 -2.333 1.00 0.00 C ATOM 874 C LEU A 59 -7.339 6.918 -2.837 1.00 0.00 C ATOM 875 O LEU A 59 -8.216 6.147 -2.449 1.00 0.00 O ATOM 876 CB LEU A 59 -5.642 7.774 -1.184 1.00 0.00 C ATOM 877 CG LEU A 59 -6.807 7.995 -0.214 1.00 0.00 C ATOM 878 CD1 LEU A 59 -7.271 6.673 0.375 1.00 0.00 C ATOM 879 CD2 LEU A 59 -6.404 8.964 0.887 1.00 0.00 C ATOM 0 H LEU A 59 -4.196 7.675 -3.161 1.00 0.00 H new ATOM 0 HA LEU A 59 -5.772 5.768 -1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.783 7.420 -0.614 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.365 8.737 -1.614 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.639 8.431 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -8.099 6.851 1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.600 6.013 -0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.447 6.206 0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.243 9.110 1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.556 8.557 1.438 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.124 9.920 0.445 1.00 0.00 H new ATOM 891 N GLU A 60 -7.573 7.910 -3.687 1.00 0.00 N ATOM 892 CA GLU A 60 -8.906 8.160 -4.222 1.00 0.00 C ATOM 893 C GLU A 60 -9.374 7.012 -5.112 1.00 0.00 C ATOM 894 O GLU A 60 -10.561 6.686 -5.145 1.00 0.00 O ATOM 895 CB GLU A 60 -8.919 9.469 -5.012 1.00 0.00 C ATOM 896 CG GLU A 60 -8.790 10.707 -4.140 1.00 0.00 C ATOM 897 CD GLU A 60 -10.104 11.110 -3.499 1.00 0.00 C ATOM 898 OE1 GLU A 60 -11.093 11.293 -4.239 1.00 0.00 O ATOM 899 OE2 GLU A 60 -10.143 11.244 -2.258 1.00 0.00 O ATOM 0 H GLU A 60 -6.857 8.555 -4.021 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.594 8.238 -3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.102 9.456 -5.734 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -9.846 9.531 -5.581 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.052 10.522 -3.360 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.416 11.534 -4.743 1.00 0.00 H new ATOM 906 N ALA A 61 -8.441 6.407 -5.840 1.00 0.00 N ATOM 907 CA ALA A 61 -8.771 5.310 -6.744 1.00 0.00 C ATOM 908 C ALA A 61 -9.095 4.029 -5.981 1.00 0.00 C ATOM 909 O ALA A 61 -9.952 3.250 -6.400 1.00 0.00 O ATOM 910 CB ALA A 61 -7.631 5.068 -7.718 1.00 0.00 C ATOM 0 H ALA A 61 -7.452 6.657 -5.822 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.662 5.598 -7.302 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.891 4.247 -8.386 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -7.455 5.970 -8.304 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -6.727 4.813 -7.164 1.00 0.00 H new ATOM 916 N VAL A 62 -8.410 3.811 -4.863 1.00 0.00 N ATOM 917 CA VAL A 62 -8.631 2.613 -4.060 1.00 0.00 C ATOM 918 C VAL A 62 -10.040 2.603 -3.483 1.00 0.00 C ATOM 919 O VAL A 62 -10.846 1.732 -3.806 1.00 0.00 O ATOM 920 CB VAL A 62 -7.608 2.502 -2.917 1.00 0.00 C ATOM 921 CG1 VAL A 62 -7.812 1.210 -2.141 1.00 0.00 C ATOM 922 CG2 VAL A 62 -6.194 2.586 -3.469 1.00 0.00 C ATOM 0 H VAL A 62 -7.701 4.444 -4.494 1.00 0.00 H new ATOM 0 HA VAL A 62 -8.505 1.755 -4.721 1.00 0.00 H new ATOM 0 HB VAL A 62 -7.759 3.335 -2.230 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.079 1.149 -1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.817 1.194 -1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -7.687 0.359 -2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.479 2.506 -2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -6.030 1.772 -4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.058 3.540 -3.978 1.00 0.00 H new ATOM 932 N ARG A 63 -10.352 3.592 -2.653 1.00 0.00 N ATOM 933 CA ARG A 63 -11.692 3.700 -2.083 1.00 0.00 C ATOM 934 C ARG A 63 -12.738 3.625 -3.194 1.00 0.00 C ATOM 935 O ARG A 63 -13.812 3.049 -3.021 1.00 0.00 O ATOM 936 CB ARG A 63 -11.853 5.005 -1.294 1.00 0.00 C ATOM 937 CG ARG A 63 -11.034 6.164 -1.840 1.00 0.00 C ATOM 938 CD ARG A 63 -11.751 7.493 -1.656 1.00 0.00 C ATOM 939 NE ARG A 63 -11.703 7.956 -0.271 1.00 0.00 N ATOM 940 CZ ARG A 63 -12.232 9.104 0.141 1.00 0.00 C ATOM 941 NH1 ARG A 63 -12.846 9.903 -0.722 1.00 0.00 N ATOM 942 NH2 ARG A 63 -12.146 9.455 1.417 1.00 0.00 N ATOM 0 H ARG A 63 -9.704 4.324 -2.361 1.00 0.00 H new ATOM 0 HA ARG A 63 -11.838 2.868 -1.394 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -12.906 5.288 -1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -11.567 4.828 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -10.069 6.198 -1.335 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -10.834 6.002 -2.899 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -11.297 8.242 -2.304 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.790 7.390 -1.968 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.238 7.365 0.418 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -12.913 9.637 -1.704 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -13.251 10.783 -0.403 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -11.674 8.844 2.083 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.552 10.336 1.732 1.00 0.00 H new ATOM 956 N GLN A 64 -12.398 4.209 -4.341 1.00 0.00 N ATOM 957 CA GLN A 64 -13.277 4.210 -5.506 1.00 0.00 C ATOM 958 C GLN A 64 -13.491 2.802 -6.059 1.00 0.00 C ATOM 959 O GLN A 64 -14.626 2.382 -6.283 1.00 0.00 O ATOM 960 CB GLN A 64 -12.695 5.110 -6.598 1.00 0.00 C ATOM 961 CG GLN A 64 -13.270 6.517 -6.600 1.00 0.00 C ATOM 962 CD GLN A 64 -12.681 7.385 -7.694 1.00 0.00 C ATOM 963 OE1 GLN A 64 -13.117 7.336 -8.845 1.00 0.00 O ATOM 964 NE2 GLN A 64 -11.682 8.186 -7.341 1.00 0.00 N ATOM 0 H GLN A 64 -11.511 4.692 -4.488 1.00 0.00 H new ATOM 0 HA GLN A 64 -14.246 4.594 -5.187 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -11.614 5.169 -6.470 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.877 4.651 -7.570 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.351 6.464 -6.726 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.085 6.983 -5.632 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.352 8.195 -6.376 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.245 8.792 -8.035 1.00 0.00 H new ATOM 973 N GLU A 65 -12.395 2.086 -6.309 1.00 0.00 N ATOM 974 CA GLU A 65 -12.478 0.748 -6.889 1.00 0.00 C ATOM 975 C GLU A 65 -13.100 -0.243 -5.912 1.00 0.00 C ATOM 976 O GLU A 65 -13.897 -1.095 -6.303 1.00 0.00 O ATOM 977 CB GLU A 65 -11.092 0.260 -7.327 1.00 0.00 C ATOM 978 CG GLU A 65 -10.197 -0.175 -6.178 1.00 0.00 C ATOM 979 CD GLU A 65 -8.829 -0.630 -6.645 1.00 0.00 C ATOM 980 OE1 GLU A 65 -8.716 -1.086 -7.802 1.00 0.00 O ATOM 981 OE2 GLU A 65 -7.869 -0.528 -5.852 1.00 0.00 O ATOM 0 H GLU A 65 -11.446 2.408 -6.120 1.00 0.00 H new ATOM 0 HA GLU A 65 -13.122 0.809 -7.766 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.214 -0.576 -8.016 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.595 1.058 -7.879 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.081 0.653 -5.479 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.680 -0.987 -5.634 1.00 0.00 H new ATOM 988 N MET A 66 -12.732 -0.130 -4.643 1.00 0.00 N ATOM 989 CA MET A 66 -13.270 -1.013 -3.617 1.00 0.00 C ATOM 990 C MET A 66 -14.792 -0.932 -3.587 1.00 0.00 C ATOM 991 O MET A 66 -15.469 -1.883 -3.198 1.00 0.00 O ATOM 992 CB MET A 66 -12.700 -0.644 -2.247 1.00 0.00 C ATOM 993 CG MET A 66 -11.476 -1.456 -1.859 1.00 0.00 C ATOM 994 SD MET A 66 -11.878 -3.167 -1.455 1.00 0.00 S ATOM 995 CE MET A 66 -11.038 -3.347 0.116 1.00 0.00 C ATOM 0 H MET A 66 -12.066 0.562 -4.300 1.00 0.00 H new ATOM 0 HA MET A 66 -12.979 -2.036 -3.857 1.00 0.00 H new ATOM 0 HB2 MET A 66 -12.439 0.414 -2.244 1.00 0.00 H new ATOM 0 HB3 MET A 66 -13.473 -0.784 -1.491 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.759 -1.439 -2.679 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.991 -0.989 -1.002 1.00 0.00 H new ATOM 0 HE1 MET A 66 -10.513 -4.302 0.140 1.00 0.00 H new ATOM 0 HE2 MET A 66 -10.321 -2.535 0.241 1.00 0.00 H new ATOM 0 HE3 MET A 66 -11.768 -3.314 0.925 1.00 0.00 H new ATOM 1200 N VAL A 82 -7.201 -7.023 -3.995 1.00 0.00 N ATOM 1201 CA VAL A 82 -6.604 -7.619 -2.802 1.00 0.00 C ATOM 1202 C VAL A 82 -5.551 -8.654 -3.181 1.00 0.00 C ATOM 1203 O VAL A 82 -4.606 -8.897 -2.430 1.00 0.00 O ATOM 1204 CB VAL A 82 -7.663 -8.295 -1.907 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -7.041 -8.744 -0.593 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -8.838 -7.364 -1.655 1.00 0.00 C ATOM 0 HA VAL A 82 -6.140 -6.805 -2.245 1.00 0.00 H new ATOM 0 HB VAL A 82 -8.038 -9.175 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -7.802 -9.219 0.026 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -6.241 -9.456 -0.794 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -6.634 -7.879 -0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -9.570 -7.865 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -8.486 -6.460 -1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -9.302 -7.098 -2.605 1.00 0.00 H new ATOM 1216 N GLY A 83 -5.722 -9.265 -4.348 1.00 0.00 N ATOM 1217 CA GLY A 83 -4.781 -10.271 -4.802 1.00 0.00 C ATOM 1218 C GLY A 83 -3.436 -9.680 -5.178 1.00 0.00 C ATOM 1219 O GLY A 83 -2.393 -10.277 -4.911 1.00 0.00 O ATOM 0 H GLY A 83 -6.495 -9.081 -4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -4.641 -11.014 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.199 -10.792 -5.663 1.00 0.00 H new ATOM 1223 N ALA A 84 -3.460 -8.506 -5.800 1.00 0.00 N ATOM 1224 CA ALA A 84 -2.233 -7.833 -6.212 1.00 0.00 C ATOM 1225 C ALA A 84 -1.392 -7.439 -5.001 1.00 0.00 C ATOM 1226 O ALA A 84 -0.223 -7.811 -4.899 1.00 0.00 O ATOM 1227 CB ALA A 84 -2.560 -6.610 -7.056 1.00 0.00 C ATOM 0 H ALA A 84 -4.316 -8.001 -6.030 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.649 -8.528 -6.815 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -1.635 -6.117 -7.356 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -3.112 -6.918 -7.944 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -3.167 -5.917 -6.473 1.00 0.00 H new ATOM 1233 N LEU A 85 -1.995 -6.688 -4.083 1.00 0.00 N ATOM 1234 CA LEU A 85 -1.302 -6.251 -2.875 1.00 0.00 C ATOM 1235 C LEU A 85 -0.617 -7.428 -2.188 1.00 0.00 C ATOM 1236 O LEU A 85 0.514 -7.310 -1.716 1.00 0.00 O ATOM 1237 CB LEU A 85 -2.287 -5.586 -1.910 1.00 0.00 C ATOM 1238 CG LEU A 85 -1.683 -5.123 -0.582 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.365 -4.399 -0.814 1.00 0.00 C ATOM 1240 CD2 LEU A 85 -2.660 -4.227 0.164 1.00 0.00 C ATOM 0 H LEU A 85 -2.962 -6.370 -4.153 1.00 0.00 H new ATOM 0 HA LEU A 85 -0.540 -5.526 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.734 -4.725 -2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.094 -6.287 -1.699 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.486 -6.003 0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.047 -4.078 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.338 -5.072 -1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -0.535 -3.527 -1.446 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.214 -3.907 1.106 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -2.889 -3.352 -0.445 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -3.578 -4.779 0.366 1.00 0.00 H new ATOM 1252 N MET A 86 -1.305 -8.564 -2.144 1.00 0.00 N ATOM 1253 CA MET A 86 -0.753 -9.764 -1.530 1.00 0.00 C ATOM 1254 C MET A 86 0.602 -10.099 -2.142 1.00 0.00 C ATOM 1255 O MET A 86 1.556 -10.418 -1.431 1.00 0.00 O ATOM 1256 CB MET A 86 -1.713 -10.942 -1.704 1.00 0.00 C ATOM 1257 CG MET A 86 -2.833 -10.968 -0.676 1.00 0.00 C ATOM 1258 SD MET A 86 -3.125 -12.618 -0.010 1.00 0.00 S ATOM 1259 CE MET A 86 -4.592 -13.094 -0.919 1.00 0.00 C ATOM 0 H MET A 86 -2.244 -8.678 -2.526 1.00 0.00 H new ATOM 0 HA MET A 86 -0.619 -9.575 -0.465 1.00 0.00 H new ATOM 0 HB2 MET A 86 -2.148 -10.902 -2.703 1.00 0.00 H new ATOM 0 HB3 MET A 86 -1.149 -11.873 -1.639 1.00 0.00 H new ATOM 0 HG2 MET A 86 -2.588 -10.289 0.140 1.00 0.00 H new ATOM 0 HG3 MET A 86 -3.750 -10.598 -1.134 1.00 0.00 H new ATOM 0 HE1 MET A 86 -4.898 -14.096 -0.617 1.00 0.00 H new ATOM 0 HE2 MET A 86 -5.396 -12.389 -0.707 1.00 0.00 H new ATOM 0 HE3 MET A 86 -4.376 -13.087 -1.987 1.00 0.00 H new ATOM 1269 N HIS A 87 0.683 -10.009 -3.466 1.00 0.00 N ATOM 1270 CA HIS A 87 1.927 -10.277 -4.175 1.00 0.00 C ATOM 1271 C HIS A 87 2.980 -9.240 -3.806 1.00 0.00 C ATOM 1272 O HIS A 87 4.138 -9.577 -3.554 1.00 0.00 O ATOM 1273 CB HIS A 87 1.688 -10.266 -5.686 1.00 0.00 C ATOM 1274 CG HIS A 87 2.198 -11.489 -6.383 1.00 0.00 C ATOM 1275 ND1 HIS A 87 1.972 -12.769 -5.921 1.00 0.00 N ATOM 1276 CD2 HIS A 87 2.925 -11.625 -7.518 1.00 0.00 C ATOM 1277 CE1 HIS A 87 2.539 -13.638 -6.740 1.00 0.00 C ATOM 1278 NE2 HIS A 87 3.123 -12.969 -7.716 1.00 0.00 N ATOM 0 H HIS A 87 -0.099 -9.752 -4.069 1.00 0.00 H new ATOM 0 HA HIS A 87 2.288 -11.263 -3.882 1.00 0.00 H new ATOM 0 HB2 HIS A 87 0.619 -10.169 -5.876 1.00 0.00 H new ATOM 0 HB3 HIS A 87 2.169 -9.387 -6.115 1.00 0.00 H new ATOM 0 HD2 HIS A 87 3.282 -10.825 -8.150 1.00 0.00 H new ATOM 0 HE1 HIS A 87 2.526 -14.712 -6.629 1.00 0.00 H new ATOM 0 HE2 HIS A 87 3.638 -13.384 -8.492 1.00 0.00 H new ATOM 1287 N VAL A 88 2.565 -7.978 -3.763 1.00 0.00 N ATOM 1288 CA VAL A 88 3.464 -6.890 -3.402 1.00 0.00 C ATOM 1289 C VAL A 88 4.110 -7.154 -2.047 1.00 0.00 C ATOM 1290 O VAL A 88 5.302 -6.915 -1.857 1.00 0.00 O ATOM 1291 CB VAL A 88 2.721 -5.541 -3.351 1.00 0.00 C ATOM 1292 CG1 VAL A 88 3.675 -4.411 -2.996 1.00 0.00 C ATOM 1293 CG2 VAL A 88 2.027 -5.266 -4.677 1.00 0.00 C ATOM 0 H VAL A 88 1.611 -7.684 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 88 4.235 -6.839 -4.171 1.00 0.00 H new ATOM 0 HB VAL A 88 1.962 -5.597 -2.571 1.00 0.00 H new ATOM 0 HG11 VAL A 88 3.128 -3.469 -2.966 1.00 0.00 H new ATOM 0 HG12 VAL A 88 4.120 -4.604 -2.020 1.00 0.00 H new ATOM 0 HG13 VAL A 88 4.462 -4.350 -3.748 1.00 0.00 H new ATOM 0 HG21 VAL A 88 1.507 -4.310 -4.624 1.00 0.00 H new ATOM 0 HG22 VAL A 88 2.768 -5.232 -5.475 1.00 0.00 H new ATOM 0 HG23 VAL A 88 1.308 -6.059 -4.883 1.00 0.00 H new ATOM 1303 N MET A 89 3.310 -7.647 -1.107 1.00 0.00 N ATOM 1304 CA MET A 89 3.802 -7.955 0.230 1.00 0.00 C ATOM 1305 C MET A 89 4.846 -9.064 0.178 1.00 0.00 C ATOM 1306 O MET A 89 5.777 -9.095 0.984 1.00 0.00 O ATOM 1307 CB MET A 89 2.644 -8.368 1.139 1.00 0.00 C ATOM 1308 CG MET A 89 1.611 -7.272 1.343 1.00 0.00 C ATOM 1309 SD MET A 89 2.351 -5.709 1.857 1.00 0.00 S ATOM 1310 CE MET A 89 2.607 -6.015 3.603 1.00 0.00 C ATOM 0 H MET A 89 2.319 -7.842 -1.247 1.00 0.00 H new ATOM 0 HA MET A 89 4.269 -7.058 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 89 2.154 -9.244 0.714 1.00 0.00 H new ATOM 0 HB3 MET A 89 3.043 -8.665 2.109 1.00 0.00 H new ATOM 0 HG2 MET A 89 1.059 -7.121 0.415 1.00 0.00 H new ATOM 0 HG3 MET A 89 0.890 -7.593 2.095 1.00 0.00 H new ATOM 0 HE1 MET A 89 2.108 -5.240 4.185 1.00 0.00 H new ATOM 0 HE2 MET A 89 2.194 -6.989 3.866 1.00 0.00 H new ATOM 0 HE3 MET A 89 3.675 -6.003 3.822 1.00 0.00 H new