USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.75 K(o=-0.75,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -72:sc= -0.16 USER MOD Single : A 50 GLN : amide:sc= -0.0608 K(o=-0.061,f=-1.2) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -1.94! C(o=-2.6!,f=-1.9!) USER MOD Single : A 54 ASN : amide:sc=-0.00774 X(o=-0.0077,f=0) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.361 X(o=-0.36,f=0.024) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.597 -5.478 11.213 1.00 0.00 N ATOM 162 CA GLU A 15 -8.655 -4.217 10.494 1.00 0.00 C ATOM 163 C GLU A 15 -7.282 -3.542 10.496 1.00 0.00 C ATOM 164 O GLU A 15 -6.722 -3.270 11.557 1.00 0.00 O ATOM 165 CB GLU A 15 -9.721 -3.295 11.089 1.00 0.00 C ATOM 166 CG GLU A 15 -11.116 -3.672 10.586 1.00 0.00 C ATOM 167 CD GLU A 15 -12.094 -3.829 11.751 1.00 0.00 C ATOM 168 OE1 GLU A 15 -12.208 -2.859 12.531 1.00 0.00 O ATOM 169 OE2 GLU A 15 -12.708 -4.915 11.835 1.00 0.00 O ATOM 0 HA GLU A 15 -8.936 -4.422 9.461 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.694 -3.357 12.177 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.502 -2.261 10.823 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.480 -2.905 9.902 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.064 -4.603 10.022 1.00 0.00 H new ATOM 174 N VAL A 16 -6.780 -3.289 9.296 1.00 0.00 N ATOM 175 CA VAL A 16 -5.483 -2.651 9.147 1.00 0.00 C ATOM 176 C VAL A 16 -5.482 -1.324 9.907 1.00 0.00 C ATOM 177 O VAL A 16 -6.297 -0.445 9.631 1.00 0.00 O ATOM 178 CB VAL A 16 -5.147 -2.490 7.663 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.117 -1.379 7.451 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.660 -3.811 7.063 1.00 0.00 C ATOM 0 H VAL A 16 -7.248 -3.514 8.418 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.699 -3.273 9.579 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.061 -2.203 7.143 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.896 -1.286 6.388 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.518 -0.436 7.823 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.202 -1.623 7.992 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.428 -3.668 6.008 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.765 -4.142 7.589 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.440 -4.566 7.164 1.00 0.00 H new ATOM 190 N GLU A 17 -4.559 -1.220 10.852 1.00 0.00 N ATOM 191 CA GLU A 17 -4.442 -0.015 11.655 1.00 0.00 C ATOM 192 C GLU A 17 -3.637 1.047 10.903 1.00 0.00 C ATOM 193 O GLU A 17 -4.079 2.188 10.773 1.00 0.00 O ATOM 194 CB GLU A 17 -3.809 -0.322 13.015 1.00 0.00 C ATOM 195 CG GLU A 17 -3.240 0.946 13.652 1.00 0.00 C ATOM 196 CD GLU A 17 -2.830 0.694 15.105 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.741 0.700 15.961 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.616 0.499 15.327 1.00 0.00 O ATOM 0 H GLU A 17 -3.885 -1.951 11.079 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.443 0.376 11.837 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.555 -0.763 13.676 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.016 -1.060 12.893 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.377 1.288 13.081 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.984 1.742 13.613 1.00 0.00 H new ATOM 203 N ARG A 18 -2.471 0.634 10.429 1.00 0.00 N ATOM 204 CA ARG A 18 -1.601 1.536 9.693 1.00 0.00 C ATOM 205 C ARG A 18 -0.299 0.827 9.313 1.00 0.00 C ATOM 206 O ARG A 18 0.008 -0.239 9.843 1.00 0.00 O ATOM 207 CB ARG A 18 -1.273 2.781 10.520 1.00 0.00 C ATOM 208 CG ARG A 18 -0.081 2.526 11.446 1.00 0.00 C ATOM 209 CD ARG A 18 0.207 3.749 12.320 1.00 0.00 C ATOM 210 NE ARG A 18 -0.846 3.893 13.350 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.023 4.993 14.095 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.218 6.052 13.927 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.004 5.035 15.005 1.00 0.00 N ATOM 0 H ARG A 18 -2.108 -0.313 10.540 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.129 1.842 8.790 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.050 3.615 9.855 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.142 3.069 11.111 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.286 1.663 12.079 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.800 2.284 10.852 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.182 3.645 12.797 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.249 4.646 11.702 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.476 3.106 13.502 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.528 6.020 13.233 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.352 6.890 14.494 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.617 4.230 15.132 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.138 5.872 15.572 1.00 0.00 H new ATOM 224 N ILE A 19 0.429 1.447 8.397 1.00 0.00 N ATOM 225 CA ILE A 19 1.690 0.888 7.941 1.00 0.00 C ATOM 226 C ILE A 19 2.836 1.493 8.754 1.00 0.00 C ATOM 227 O ILE A 19 2.913 2.709 8.916 1.00 0.00 O ATOM 228 CB ILE A 19 1.844 1.077 6.429 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.502 0.893 5.715 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.924 0.150 5.868 1.00 0.00 C ATOM 231 CD1 ILE A 19 0.089 -0.580 5.696 1.00 0.00 C ATOM 0 H ILE A 19 0.170 2.331 7.958 1.00 0.00 H new ATOM 0 HA ILE A 19 1.712 -0.189 8.110 1.00 0.00 H new ATOM 0 HB ILE A 19 2.170 2.100 6.243 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.265 1.483 6.217 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.575 1.267 4.694 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.013 0.304 4.793 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.878 0.371 6.347 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.651 -0.887 6.064 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.867 -0.683 5.183 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.846 -1.163 5.172 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.007 -0.944 6.719 1.00 0.00 H new ATOM 242 N VAL A 20 3.698 0.615 9.245 1.00 0.00 N ATOM 243 CA VAL A 20 4.837 1.046 10.039 1.00 0.00 C ATOM 244 C VAL A 20 6.123 0.806 9.248 1.00 0.00 C ATOM 245 O VAL A 20 7.160 1.398 9.548 1.00 0.00 O ATOM 246 CB VAL A 20 4.827 0.338 11.395 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.699 1.346 12.539 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.714 -0.710 11.460 1.00 0.00 C ATOM 0 H VAL A 20 3.631 -0.394 9.108 1.00 0.00 H new ATOM 0 HA VAL A 20 4.777 2.115 10.246 1.00 0.00 H new ATOM 0 HB VAL A 20 5.780 -0.179 11.509 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.694 0.816 13.492 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.542 2.036 12.512 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.769 1.904 12.430 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.730 -1.198 12.435 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.749 -0.225 11.313 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.869 -1.454 10.679 1.00 0.00 H new ATOM 258 N ASP A 21 6.017 -0.062 8.253 1.00 0.00 N ATOM 259 CA ASP A 21 7.160 -0.387 7.417 1.00 0.00 C ATOM 260 C ASP A 21 6.670 -1.035 6.121 1.00 0.00 C ATOM 261 O ASP A 21 5.500 -1.397 6.007 1.00 0.00 O ATOM 262 CB ASP A 21 8.092 -1.377 8.119 1.00 0.00 C ATOM 263 CG ASP A 21 9.545 -1.347 7.640 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.781 -0.725 6.582 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.386 -1.945 8.345 1.00 0.00 O ATOM 0 H ASP A 21 5.156 -0.551 8.007 1.00 0.00 H new ATOM 0 HA ASP A 21 7.703 0.536 7.213 1.00 0.00 H new ATOM 0 HB2 ASP A 21 8.074 -1.174 9.190 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.700 -2.384 7.979 1.00 0.00 H new ATOM 269 N LYS A 22 7.590 -1.163 5.176 1.00 0.00 N ATOM 270 CA LYS A 22 7.266 -1.762 3.892 1.00 0.00 C ATOM 271 C LYS A 22 8.561 -2.055 3.131 1.00 0.00 C ATOM 272 O LYS A 22 9.454 -1.211 3.068 1.00 0.00 O ATOM 273 CB LYS A 22 6.286 -0.876 3.120 1.00 0.00 C ATOM 274 CG LYS A 22 6.126 -1.363 1.678 1.00 0.00 C ATOM 275 CD LYS A 22 6.395 -0.232 0.684 1.00 0.00 C ATOM 276 CE LYS A 22 7.221 -0.730 -0.504 1.00 0.00 C ATOM 277 NZ LYS A 22 7.652 0.406 -1.349 1.00 0.00 N ATOM 0 H LYS A 22 8.560 -0.862 5.274 1.00 0.00 H new ATOM 0 HA LYS A 22 6.755 -2.715 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.317 -0.879 3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.642 0.154 3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.814 -2.188 1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.117 -1.749 1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.449 0.176 0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.924 0.579 1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.094 -1.275 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.631 -1.429 -1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.211 0.050 -2.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.815 0.909 -1.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.233 1.058 -0.784 1.00 0.00 H new ATOM 287 N ARG A 23 8.620 -3.254 2.570 1.00 0.00 N ATOM 288 CA ARG A 23 9.791 -3.670 1.815 1.00 0.00 C ATOM 289 C ARG A 23 9.415 -4.763 0.812 1.00 0.00 C ATOM 290 O ARG A 23 8.273 -5.220 0.787 1.00 0.00 O ATOM 291 CB ARG A 23 10.887 -4.195 2.744 1.00 0.00 C ATOM 292 CG ARG A 23 11.939 -3.117 3.015 1.00 0.00 C ATOM 293 CD ARG A 23 13.315 -3.554 2.511 1.00 0.00 C ATOM 294 NE ARG A 23 14.323 -3.391 3.583 1.00 0.00 N ATOM 295 CZ ARG A 23 14.324 -4.091 4.726 1.00 0.00 C ATOM 296 NH1 ARG A 23 13.372 -5.006 4.951 1.00 0.00 N ATOM 297 NH2 ARG A 23 15.277 -3.877 5.643 1.00 0.00 N ATOM 0 H ARG A 23 7.877 -3.951 2.623 1.00 0.00 H new ATOM 0 HA ARG A 23 10.169 -2.798 1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.445 -4.522 3.685 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.362 -5.067 2.295 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.647 -2.188 2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.988 -2.912 4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.280 -4.595 2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.598 -2.961 1.641 1.00 0.00 H new ATOM 0 HE ARG A 23 15.063 -2.703 3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.647 -5.170 4.253 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.372 -5.539 5.821 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.003 -3.181 5.472 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.277 -4.410 6.513 1.00 0.00 H new ATOM 308 N LYS A 24 10.397 -5.150 0.012 1.00 0.00 N ATOM 309 CA LYS A 24 10.183 -6.180 -0.990 1.00 0.00 C ATOM 310 C LYS A 24 10.742 -7.509 -0.476 1.00 0.00 C ATOM 311 O LYS A 24 11.700 -7.526 0.296 1.00 0.00 O ATOM 312 CB LYS A 24 10.767 -5.747 -2.337 1.00 0.00 C ATOM 313 CG LYS A 24 10.565 -6.832 -3.396 1.00 0.00 C ATOM 314 CD LYS A 24 10.245 -6.215 -4.759 1.00 0.00 C ATOM 315 CE LYS A 24 11.266 -5.134 -5.124 1.00 0.00 C ATOM 316 NZ LYS A 24 10.581 -3.919 -5.616 1.00 0.00 N ATOM 0 H LYS A 24 11.343 -4.769 0.037 1.00 0.00 H new ATOM 0 HA LYS A 24 9.117 -6.327 -1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.291 -4.822 -2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.831 -5.536 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.464 -7.443 -3.472 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.754 -7.494 -3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.244 -6.992 -5.523 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.244 -5.784 -4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.872 -4.889 -4.252 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.945 -5.510 -5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.288 -3.196 -5.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.022 -4.154 -6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.951 -3.551 -4.875 1.00 0.00 H new ATOM 326 N ASN A 25 10.121 -8.589 -0.926 1.00 0.00 N ATOM 327 CA ASN A 25 10.545 -9.919 -0.522 1.00 0.00 C ATOM 328 C ASN A 25 11.550 -10.461 -1.540 1.00 0.00 C ATOM 329 O ASN A 25 11.878 -9.784 -2.513 1.00 0.00 O ATOM 330 CB ASN A 25 9.358 -10.882 -0.469 1.00 0.00 C ATOM 331 CG ASN A 25 8.687 -10.851 0.905 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.181 -10.265 1.853 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.533 -11.513 0.959 1.00 0.00 N ATOM 0 H ASN A 25 9.327 -8.570 -1.567 1.00 0.00 H new ATOM 0 HA ASN A 25 10.993 -9.844 0.469 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.633 -10.614 -1.238 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.697 -11.894 -0.689 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.007 -11.550 1.832 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.175 -11.983 0.127 1.00 0.00 H new ATOM 339 N LYS A 26 12.010 -11.676 -1.280 1.00 0.00 N ATOM 340 CA LYS A 26 12.971 -12.316 -2.162 1.00 0.00 C ATOM 341 C LYS A 26 12.333 -12.530 -3.535 1.00 0.00 C ATOM 342 O LYS A 26 12.980 -12.331 -4.562 1.00 0.00 O ATOM 343 CB LYS A 26 13.507 -13.600 -1.526 1.00 0.00 C ATOM 344 CG LYS A 26 14.474 -14.317 -2.471 1.00 0.00 C ATOM 345 CD LYS A 26 13.729 -15.293 -3.383 1.00 0.00 C ATOM 346 CE LYS A 26 14.244 -15.202 -4.821 1.00 0.00 C ATOM 347 NZ LYS A 26 14.294 -16.546 -5.439 1.00 0.00 N ATOM 0 H LYS A 26 11.735 -12.234 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 26 13.839 -11.674 -2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.015 -13.363 -0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.677 -14.262 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.007 -13.584 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.223 -14.856 -1.890 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.854 -16.310 -3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 26 12.661 -15.074 -3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.595 -14.550 -5.406 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.237 -14.754 -4.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.646 -16.467 -6.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.932 -17.157 -4.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.340 -16.960 -5.447 1.00 0.00 H new ATOM 357 N LYS A 27 11.071 -12.931 -3.510 1.00 0.00 N ATOM 358 CA LYS A 27 10.338 -13.174 -4.741 1.00 0.00 C ATOM 359 C LYS A 27 10.041 -11.838 -5.424 1.00 0.00 C ATOM 360 O LYS A 27 9.606 -11.808 -6.575 1.00 0.00 O ATOM 361 CB LYS A 27 9.089 -14.014 -4.465 1.00 0.00 C ATOM 362 CG LYS A 27 9.468 -15.421 -3.995 1.00 0.00 C ATOM 363 CD LYS A 27 8.374 -16.430 -4.347 1.00 0.00 C ATOM 364 CE LYS A 27 8.799 -17.852 -3.976 1.00 0.00 C ATOM 365 NZ LYS A 27 8.420 -18.158 -2.578 1.00 0.00 N ATOM 0 H LYS A 27 10.537 -13.094 -2.656 1.00 0.00 H new ATOM 0 HA LYS A 27 10.941 -13.760 -5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.478 -13.525 -3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.483 -14.079 -5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.408 -15.722 -4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.631 -15.417 -2.917 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.454 -16.173 -3.821 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.156 -16.378 -5.414 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.328 -18.566 -4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.877 -17.960 -4.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.716 -19.127 -2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.889 -17.487 -1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.389 -18.075 -2.472 1.00 0.00 H new ATOM 375 N GLY A 28 10.287 -10.765 -4.687 1.00 0.00 N ATOM 376 CA GLY A 28 10.051 -9.429 -5.208 1.00 0.00 C ATOM 377 C GLY A 28 8.652 -8.934 -4.835 1.00 0.00 C ATOM 378 O GLY A 28 8.158 -7.966 -5.411 1.00 0.00 O ATOM 0 H GLY A 28 10.647 -10.793 -3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.801 -8.743 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.162 -9.433 -6.292 1.00 0.00 H new ATOM 382 N LYS A 29 8.052 -9.622 -3.874 1.00 0.00 N ATOM 383 CA LYS A 29 6.720 -9.264 -3.418 1.00 0.00 C ATOM 384 C LYS A 29 6.817 -8.088 -2.445 1.00 0.00 C ATOM 385 O LYS A 29 7.716 -8.045 -1.606 1.00 0.00 O ATOM 386 CB LYS A 29 6.008 -10.486 -2.836 1.00 0.00 C ATOM 387 CG LYS A 29 5.875 -11.595 -3.883 1.00 0.00 C ATOM 388 CD LYS A 29 4.484 -11.585 -4.519 1.00 0.00 C ATOM 389 CE LYS A 29 3.606 -12.693 -3.936 1.00 0.00 C ATOM 390 NZ LYS A 29 2.965 -12.240 -2.681 1.00 0.00 N ATOM 0 H LYS A 29 8.464 -10.425 -3.399 1.00 0.00 H new ATOM 0 HA LYS A 29 6.106 -8.934 -4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.563 -10.859 -1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.019 -10.199 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.633 -11.463 -4.655 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.059 -12.563 -3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.012 -10.617 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.573 -11.716 -5.597 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.842 -12.978 -4.659 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.210 -13.580 -3.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.372 -13.004 -2.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.698 -11.990 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.373 -11.407 -2.874 1.00 0.00 H new ATOM 400 N THR A 30 5.880 -7.163 -2.589 1.00 0.00 N ATOM 401 CA THR A 30 5.849 -5.989 -1.734 1.00 0.00 C ATOM 402 C THR A 30 5.081 -6.289 -0.445 1.00 0.00 C ATOM 403 O THR A 30 3.915 -6.678 -0.489 1.00 0.00 O ATOM 404 CB THR A 30 5.256 -4.832 -2.539 1.00 0.00 C ATOM 405 OG1 THR A 30 6.289 -4.481 -3.456 1.00 0.00 O ATOM 406 CG2 THR A 30 5.061 -3.569 -1.695 1.00 0.00 C ATOM 0 H THR A 30 5.136 -7.203 -3.286 1.00 0.00 H new ATOM 0 HA THR A 30 6.852 -5.703 -1.419 1.00 0.00 H new ATOM 0 HB THR A 30 4.298 -5.137 -2.961 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.988 -3.738 -4.020 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.638 -2.779 -2.315 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.383 -3.784 -0.869 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.023 -3.244 -1.300 1.00 0.00 H new ATOM 414 N GLU A 31 5.766 -6.097 0.674 1.00 0.00 N ATOM 415 CA GLU A 31 5.163 -6.342 1.972 1.00 0.00 C ATOM 416 C GLU A 31 5.053 -5.035 2.762 1.00 0.00 C ATOM 417 O GLU A 31 5.943 -4.189 2.693 1.00 0.00 O ATOM 418 CB GLU A 31 5.954 -7.392 2.755 1.00 0.00 C ATOM 419 CG GLU A 31 6.006 -8.719 1.995 1.00 0.00 C ATOM 420 CD GLU A 31 5.074 -9.752 2.630 1.00 0.00 C ATOM 421 OE1 GLU A 31 5.133 -9.881 3.872 1.00 0.00 O ATOM 422 OE2 GLU A 31 4.322 -10.388 1.860 1.00 0.00 O ATOM 0 H GLU A 31 6.733 -5.774 0.707 1.00 0.00 H new ATOM 0 HA GLU A 31 4.158 -6.735 1.816 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.967 -7.031 2.933 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.494 -7.546 3.731 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.721 -8.558 0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.027 -9.100 1.991 1.00 0.00 H new ATOM 427 N TYR A 32 3.955 -4.914 3.494 1.00 0.00 N ATOM 428 CA TYR A 32 3.719 -3.725 4.295 1.00 0.00 C ATOM 429 C TYR A 32 3.493 -4.091 5.764 1.00 0.00 C ATOM 430 O TYR A 32 2.589 -4.862 6.083 1.00 0.00 O ATOM 431 CB TYR A 32 2.443 -3.089 3.739 1.00 0.00 C ATOM 432 CG TYR A 32 2.661 -2.275 2.461 1.00 0.00 C ATOM 433 CD1 TYR A 32 3.142 -0.984 2.539 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.377 -2.832 1.231 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.347 -0.218 1.337 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.581 -2.066 0.029 1.00 0.00 C ATOM 437 CZ TYR A 32 3.056 -0.797 0.141 1.00 0.00 C ATOM 438 OH TYR A 32 3.249 -0.073 -0.994 1.00 0.00 O ATOM 0 H TYR A 32 3.220 -5.619 3.549 1.00 0.00 H new ATOM 0 HA TYR A 32 4.576 -3.053 4.248 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.715 -3.875 3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.010 -2.441 4.501 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.365 -0.548 3.502 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.002 -3.843 1.170 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.723 0.793 1.384 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.362 -2.490 -0.940 1.00 0.00 H new ATOM 0 HH TYR A 32 3.001 -0.613 -1.773 1.00 0.00 H new ATOM 447 N LEU A 33 4.329 -3.520 6.618 1.00 0.00 N ATOM 448 CA LEU A 33 4.232 -3.775 8.045 1.00 0.00 C ATOM 449 C LEU A 33 3.003 -3.056 8.605 1.00 0.00 C ATOM 450 O LEU A 33 2.983 -1.829 8.691 1.00 0.00 O ATOM 451 CB LEU A 33 5.538 -3.399 8.747 1.00 0.00 C ATOM 452 CG LEU A 33 5.538 -3.516 10.273 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.921 -4.930 10.714 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.440 -2.453 10.904 1.00 0.00 C ATOM 0 H LEU A 33 5.077 -2.881 6.349 1.00 0.00 H new ATOM 0 HA LEU A 33 4.092 -4.840 8.233 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.334 -4.032 8.354 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.787 -2.372 8.481 1.00 0.00 H new ATOM 0 HG LEU A 33 4.525 -3.331 10.631 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.913 -4.986 11.803 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.204 -5.644 10.309 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.919 -5.168 10.345 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.422 -2.558 11.989 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.461 -2.581 10.544 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.080 -1.461 10.630 1.00 0.00 H new ATOM 465 N VAL A 34 2.008 -3.851 8.971 1.00 0.00 N ATOM 466 CA VAL A 34 0.779 -3.305 9.521 1.00 0.00 C ATOM 467 C VAL A 34 0.535 -3.904 10.908 1.00 0.00 C ATOM 468 O VAL A 34 0.784 -5.088 11.129 1.00 0.00 O ATOM 469 CB VAL A 34 -0.381 -3.550 8.553 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.129 -4.793 7.698 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.709 -3.662 9.304 1.00 0.00 C ATOM 0 H VAL A 34 2.028 -4.868 8.897 1.00 0.00 H new ATOM 0 HA VAL A 34 0.862 -2.225 9.643 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.446 -2.691 7.885 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.968 -4.944 7.019 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.785 -4.658 7.120 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.024 -5.664 8.345 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.516 -3.836 8.592 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.660 -4.493 10.007 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.898 -2.737 9.848 1.00 0.00 H new ATOM 481 N ARG A 35 0.052 -3.058 11.806 1.00 0.00 N ATOM 482 CA ARG A 35 -0.227 -3.488 13.166 1.00 0.00 C ATOM 483 C ARG A 35 -1.604 -4.151 13.240 1.00 0.00 C ATOM 484 O ARG A 35 -2.327 -4.202 12.246 1.00 0.00 O ATOM 485 CB ARG A 35 -0.184 -2.307 14.137 1.00 0.00 C ATOM 486 CG ARG A 35 1.249 -2.023 14.592 1.00 0.00 C ATOM 487 CD ARG A 35 1.263 -1.130 15.834 1.00 0.00 C ATOM 488 NE ARG A 35 1.367 0.291 15.434 1.00 0.00 N ATOM 489 CZ ARG A 35 1.197 1.322 16.274 1.00 0.00 C ATOM 490 NH1 ARG A 35 0.912 1.096 17.563 1.00 0.00 N ATOM 491 NH2 ARG A 35 1.310 2.579 15.823 1.00 0.00 N ATOM 0 H ARG A 35 -0.153 -2.077 11.618 1.00 0.00 H new ATOM 0 HA ARG A 35 0.542 -4.206 13.452 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.599 -1.421 13.656 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.809 -2.521 15.004 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.758 -2.962 14.809 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.801 -1.540 13.786 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.354 -1.287 16.415 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.102 -1.398 16.476 1.00 0.00 H new ATOM 0 HE ARG A 35 1.581 0.499 14.459 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.824 0.139 17.906 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.783 1.881 18.202 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.525 2.751 14.841 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.181 3.364 16.462 1.00 0.00 H new ATOM 502 N TRP A 36 -1.925 -4.642 14.427 1.00 0.00 N ATOM 503 CA TRP A 36 -3.202 -5.300 14.645 1.00 0.00 C ATOM 504 C TRP A 36 -3.460 -5.346 16.152 1.00 0.00 C ATOM 505 O TRP A 36 -2.522 -5.416 16.944 1.00 0.00 O ATOM 506 CB TRP A 36 -3.226 -6.683 13.991 1.00 0.00 C ATOM 507 CG TRP A 36 -2.458 -6.760 12.669 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.156 -7.013 12.486 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.003 -6.570 11.347 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.823 -7.001 11.147 1.00 0.00 N ATOM 511 CE2 TRP A 36 -1.982 -6.723 10.432 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.316 -6.280 10.937 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.166 -6.603 9.049 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.484 -6.163 9.552 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.466 -6.313 8.618 1.00 0.00 C ATOM 0 H TRP A 36 -1.323 -4.598 15.249 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.009 -4.741 14.171 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.806 -7.410 14.686 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.262 -6.972 13.815 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.455 -7.203 13.285 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.104 -7.166 10.754 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.131 -6.157 11.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.350 -6.727 8.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.475 -5.940 9.184 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.677 -6.206 7.564 1.00 0.00 H new ATOM 525 N LYS A 37 -4.737 -5.306 16.503 1.00 0.00 N ATOM 526 CA LYS A 37 -5.130 -5.342 17.902 1.00 0.00 C ATOM 527 C LYS A 37 -4.649 -6.653 18.528 1.00 0.00 C ATOM 528 O LYS A 37 -4.566 -7.676 17.850 1.00 0.00 O ATOM 529 CB LYS A 37 -6.636 -5.111 18.041 1.00 0.00 C ATOM 530 CG LYS A 37 -6.925 -3.887 18.912 1.00 0.00 C ATOM 531 CD LYS A 37 -7.594 -4.293 20.225 1.00 0.00 C ATOM 532 CE LYS A 37 -8.356 -3.117 20.840 1.00 0.00 C ATOM 533 NZ LYS A 37 -9.554 -3.597 21.566 1.00 0.00 N ATOM 0 H LYS A 37 -5.513 -5.249 15.843 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.654 -4.531 18.453 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.079 -4.973 17.055 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.104 -5.992 18.480 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.995 -3.358 19.122 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.570 -3.195 18.370 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.279 -5.122 20.047 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.840 -4.649 20.927 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.705 -2.571 21.522 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.653 -2.420 20.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.059 -2.786 21.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.182 -4.098 20.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.263 -4.245 22.326 1.00 0.00 H new ATOM 543 N GLY A 38 -4.343 -6.579 19.816 1.00 0.00 N ATOM 544 CA GLY A 38 -3.873 -7.746 20.541 1.00 0.00 C ATOM 545 C GLY A 38 -2.385 -7.990 20.280 1.00 0.00 C ATOM 546 O GLY A 38 -1.602 -8.138 21.217 1.00 0.00 O ATOM 0 H GLY A 38 -4.412 -5.729 20.375 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.041 -7.607 21.609 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.447 -8.622 20.239 1.00 0.00 H new ATOM 550 N TYR A 39 -2.039 -8.025 19.001 1.00 0.00 N ATOM 551 CA TYR A 39 -0.659 -8.248 18.604 1.00 0.00 C ATOM 552 C TYR A 39 0.272 -7.224 19.257 1.00 0.00 C ATOM 553 O TYR A 39 0.071 -6.019 19.116 1.00 0.00 O ATOM 554 CB TYR A 39 -0.621 -8.060 17.087 1.00 0.00 C ATOM 555 CG TYR A 39 -1.019 -9.307 16.295 1.00 0.00 C ATOM 556 CD1 TYR A 39 -2.346 -9.538 15.992 1.00 0.00 C ATOM 557 CD2 TYR A 39 -0.052 -10.201 15.882 1.00 0.00 C ATOM 558 CE1 TYR A 39 -2.721 -10.712 15.248 1.00 0.00 C ATOM 559 CE2 TYR A 39 -0.427 -11.375 15.137 1.00 0.00 C ATOM 560 CZ TYR A 39 -1.743 -11.573 14.856 1.00 0.00 C ATOM 561 OH TYR A 39 -2.098 -12.681 14.153 1.00 0.00 O ATOM 0 H TYR A 39 -2.691 -7.903 18.226 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.327 -9.240 18.911 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.288 -7.242 16.816 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.385 -7.762 16.793 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.103 -8.838 16.313 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.986 -10.020 16.118 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.756 -10.905 15.006 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.320 -12.082 14.809 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.297 -13.203 13.939 1.00 0.00 H new ATOM 570 N ASP A 40 1.271 -7.742 19.956 1.00 0.00 N ATOM 571 CA ASP A 40 2.234 -6.887 20.631 1.00 0.00 C ATOM 572 C ASP A 40 3.006 -6.076 19.590 1.00 0.00 C ATOM 573 O ASP A 40 2.705 -6.141 18.399 1.00 0.00 O ATOM 574 CB ASP A 40 3.242 -7.717 21.428 1.00 0.00 C ATOM 575 CG ASP A 40 2.846 -7.998 22.879 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.970 -8.870 23.069 1.00 0.00 O ATOM 577 OD2 ASP A 40 3.427 -7.336 23.765 1.00 0.00 O ATOM 0 H ASP A 40 1.435 -8.742 20.070 1.00 0.00 H new ATOM 0 HA ASP A 40 1.688 -6.233 21.311 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.391 -8.668 20.917 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.201 -7.199 21.423 1.00 0.00 H new ATOM 581 N SER A 41 3.988 -5.331 20.076 1.00 0.00 N ATOM 582 CA SER A 41 4.806 -4.507 19.202 1.00 0.00 C ATOM 583 C SER A 41 5.634 -5.396 18.271 1.00 0.00 C ATOM 584 O SER A 41 5.721 -5.133 17.073 1.00 0.00 O ATOM 585 CB SER A 41 5.722 -3.587 20.011 1.00 0.00 C ATOM 586 OG SER A 41 5.859 -2.304 19.407 1.00 0.00 O ATOM 0 H SER A 41 4.236 -5.281 21.064 1.00 0.00 H new ATOM 0 HA SER A 41 4.145 -3.881 18.604 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.322 -3.472 21.019 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.705 -4.048 20.108 1.00 0.00 H new ATOM 0 HG SER A 41 6.450 -1.746 19.955 1.00 0.00 H new ATOM 591 N GLU A 42 6.221 -6.428 18.857 1.00 0.00 N ATOM 592 CA GLU A 42 7.039 -7.356 18.095 1.00 0.00 C ATOM 593 C GLU A 42 6.183 -8.511 17.572 1.00 0.00 C ATOM 594 O GLU A 42 6.700 -9.589 17.278 1.00 0.00 O ATOM 595 CB GLU A 42 8.207 -7.877 18.936 1.00 0.00 C ATOM 596 CG GLU A 42 9.531 -7.269 18.470 1.00 0.00 C ATOM 597 CD GLU A 42 10.427 -8.331 17.829 1.00 0.00 C ATOM 598 OE1 GLU A 42 10.304 -9.503 18.247 1.00 0.00 O ATOM 599 OE2 GLU A 42 11.214 -7.947 16.938 1.00 0.00 O ATOM 0 H GLU A 42 6.147 -6.643 19.851 1.00 0.00 H new ATOM 0 HA GLU A 42 7.458 -6.823 17.241 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.041 -7.635 19.986 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.256 -8.963 18.864 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.337 -6.471 17.753 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.046 -6.817 19.318 1.00 0.00 H new ATOM 604 N ASP A 43 4.889 -8.248 17.470 1.00 0.00 N ATOM 605 CA ASP A 43 3.956 -9.252 16.987 1.00 0.00 C ATOM 606 C ASP A 43 3.436 -8.837 15.609 1.00 0.00 C ATOM 607 O ASP A 43 2.915 -9.666 14.864 1.00 0.00 O ATOM 608 CB ASP A 43 2.755 -9.384 17.925 1.00 0.00 C ATOM 609 CG ASP A 43 2.227 -10.809 18.104 1.00 0.00 C ATOM 610 OD1 ASP A 43 2.575 -11.655 17.250 1.00 0.00 O ATOM 611 OD2 ASP A 43 1.489 -11.023 19.090 1.00 0.00 O ATOM 0 H ASP A 43 4.464 -7.353 17.714 1.00 0.00 H new ATOM 0 HA ASP A 43 4.482 -10.206 16.938 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.032 -8.990 18.903 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.947 -8.758 17.546 1.00 0.00 H new ATOM 615 N ASP A 44 3.597 -7.557 15.312 1.00 0.00 N ATOM 616 CA ASP A 44 3.151 -7.023 14.035 1.00 0.00 C ATOM 617 C ASP A 44 3.523 -8.002 12.920 1.00 0.00 C ATOM 618 O ASP A 44 4.546 -8.680 13.000 1.00 0.00 O ATOM 619 CB ASP A 44 3.825 -5.683 13.734 1.00 0.00 C ATOM 620 CG ASP A 44 3.943 -4.734 14.928 1.00 0.00 C ATOM 621 OD1 ASP A 44 3.140 -4.907 15.871 1.00 0.00 O ATOM 622 OD2 ASP A 44 4.834 -3.860 14.872 1.00 0.00 O ATOM 0 H ASP A 44 4.030 -6.873 15.933 1.00 0.00 H new ATOM 0 HA ASP A 44 2.072 -6.880 14.087 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.824 -5.876 13.343 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.265 -5.181 12.945 1.00 0.00 H new ATOM 626 N THR A 45 2.672 -8.044 11.905 1.00 0.00 N ATOM 627 CA THR A 45 2.898 -8.928 10.775 1.00 0.00 C ATOM 628 C THR A 45 3.063 -8.117 9.488 1.00 0.00 C ATOM 629 O THR A 45 2.647 -6.961 9.420 1.00 0.00 O ATOM 630 CB THR A 45 1.743 -9.928 10.718 1.00 0.00 C ATOM 631 OG1 THR A 45 0.577 -9.111 10.663 1.00 0.00 O ATOM 632 CG2 THR A 45 1.585 -10.714 12.021 1.00 0.00 C ATOM 0 H THR A 45 1.825 -7.480 11.842 1.00 0.00 H new ATOM 0 HA THR A 45 3.826 -9.488 10.891 1.00 0.00 H new ATOM 0 HB THR A 45 1.904 -10.621 9.892 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.432 -8.688 11.535 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.751 -11.410 11.927 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.500 -11.270 12.224 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.391 -10.023 12.841 1.00 0.00 H new ATOM 640 N TRP A 46 3.670 -8.754 8.498 1.00 0.00 N ATOM 641 CA TRP A 46 3.895 -8.106 7.216 1.00 0.00 C ATOM 642 C TRP A 46 2.844 -8.627 6.233 1.00 0.00 C ATOM 643 O TRP A 46 2.788 -9.823 5.955 1.00 0.00 O ATOM 644 CB TRP A 46 5.329 -8.330 6.733 1.00 0.00 C ATOM 645 CG TRP A 46 6.375 -7.504 7.483 1.00 0.00 C ATOM 646 CD1 TRP A 46 6.794 -7.656 8.748 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.123 -6.385 6.964 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.753 -6.721 9.079 1.00 0.00 N ATOM 649 CE2 TRP A 46 7.959 -5.923 7.959 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.094 -5.783 5.693 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.828 -4.839 7.788 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.969 -4.702 5.539 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.817 -4.224 6.530 1.00 0.00 C ATOM 0 H TRP A 46 4.013 -9.713 8.557 1.00 0.00 H new ATOM 0 HA TRP A 46 3.784 -7.025 7.304 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.575 -9.387 6.835 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.385 -8.091 5.671 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.427 -8.415 9.423 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.224 -6.632 9.979 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.448 -6.128 4.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.472 -4.495 8.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.986 -4.204 4.581 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.464 -3.383 6.331 1.00 0.00 H new ATOM 663 N GLU A 47 2.037 -7.701 5.734 1.00 0.00 N ATOM 664 CA GLU A 47 0.992 -8.051 4.787 1.00 0.00 C ATOM 665 C GLU A 47 1.334 -7.514 3.396 1.00 0.00 C ATOM 666 O GLU A 47 1.688 -6.345 3.248 1.00 0.00 O ATOM 667 CB GLU A 47 -0.368 -7.532 5.257 1.00 0.00 C ATOM 668 CG GLU A 47 -1.031 -8.521 6.219 1.00 0.00 C ATOM 669 CD GLU A 47 -1.310 -9.856 5.524 1.00 0.00 C ATOM 670 OE1 GLU A 47 -2.220 -9.870 4.668 1.00 0.00 O ATOM 671 OE2 GLU A 47 -0.609 -10.832 5.867 1.00 0.00 O ATOM 0 H GLU A 47 2.086 -6.709 5.968 1.00 0.00 H new ATOM 0 HA GLU A 47 0.929 -9.138 4.729 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.243 -6.568 5.750 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.016 -7.367 4.396 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.385 -8.684 7.082 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.964 -8.100 6.594 1.00 0.00 H new ATOM 676 N PRO A 48 1.213 -8.416 2.386 1.00 0.00 N ATOM 677 CA PRO A 48 1.504 -8.045 1.012 1.00 0.00 C ATOM 678 C PRO A 48 0.382 -7.185 0.426 1.00 0.00 C ATOM 679 O PRO A 48 -0.796 -7.486 0.611 1.00 0.00 O ATOM 680 CB PRO A 48 1.686 -9.364 0.278 1.00 0.00 C ATOM 681 CG PRO A 48 1.036 -10.421 1.155 1.00 0.00 C ATOM 682 CD PRO A 48 0.795 -9.808 2.524 1.00 0.00 C ATOM 0 HA PRO A 48 2.399 -7.428 0.924 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.218 -9.331 -0.706 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.743 -9.582 0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.096 -10.756 0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.679 -11.297 1.237 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.254 -9.880 2.811 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.372 -10.320 3.294 1.00 0.00 H new ATOM 687 N GLU A 49 0.788 -6.132 -0.269 1.00 0.00 N ATOM 688 CA GLU A 49 -0.169 -5.227 -0.883 1.00 0.00 C ATOM 689 C GLU A 49 -1.307 -6.018 -1.532 1.00 0.00 C ATOM 690 O GLU A 49 -2.470 -5.632 -1.435 1.00 0.00 O ATOM 691 CB GLU A 49 0.516 -4.315 -1.902 1.00 0.00 C ATOM 692 CG GLU A 49 -0.163 -2.945 -1.956 1.00 0.00 C ATOM 693 CD GLU A 49 -0.819 -2.710 -3.318 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.520 -3.637 -3.778 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.602 -1.610 -3.869 1.00 0.00 O ATOM 0 H GLU A 49 1.766 -5.886 -0.420 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.592 -4.593 -0.104 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.567 -4.194 -1.638 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.486 -4.779 -2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.915 -2.877 -1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.572 -2.163 -1.763 1.00 0.00 H new ATOM 700 N GLN A 50 -0.930 -7.110 -2.180 1.00 0.00 N ATOM 701 CA GLN A 50 -1.905 -7.959 -2.845 1.00 0.00 C ATOM 702 C GLN A 50 -3.002 -8.378 -1.864 1.00 0.00 C ATOM 703 O GLN A 50 -4.180 -8.402 -2.217 1.00 0.00 O ATOM 704 CB GLN A 50 -1.231 -9.182 -3.470 1.00 0.00 C ATOM 705 CG GLN A 50 -2.269 -10.133 -4.071 1.00 0.00 C ATOM 706 CD GLN A 50 -1.690 -10.890 -5.268 1.00 0.00 C ATOM 707 OE1 GLN A 50 -0.492 -10.923 -5.494 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.606 -11.493 -6.021 1.00 0.00 N ATOM 0 H GLN A 50 0.036 -7.427 -2.259 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.365 -7.388 -3.651 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.534 -8.862 -4.245 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.647 -9.706 -2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.600 -10.843 -3.313 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.147 -9.568 -4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.594 -11.425 -5.775 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.321 -12.023 -6.844 1.00 0.00 H new ATOM 715 N HIS A 51 -2.575 -8.697 -0.651 1.00 0.00 N ATOM 716 CA HIS A 51 -3.507 -9.114 0.383 1.00 0.00 C ATOM 717 C HIS A 51 -4.235 -7.889 0.942 1.00 0.00 C ATOM 718 O HIS A 51 -5.394 -7.981 1.341 1.00 0.00 O ATOM 719 CB HIS A 51 -2.789 -9.923 1.466 1.00 0.00 C ATOM 720 CG HIS A 51 -2.283 -11.265 0.996 1.00 0.00 C ATOM 721 ND1 HIS A 51 -1.944 -11.703 -0.249 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -2.078 -12.332 1.855 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.552 -12.968 -0.158 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.635 -13.359 1.146 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.597 -8.675 -0.361 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.259 -9.776 -0.045 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.948 -9.341 1.842 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.471 -10.076 2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.250 -12.327 2.921 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.222 -13.585 -0.980 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.397 -14.281 1.511 1.00 0.00 H new ATOM 731 N LEU A 52 -3.523 -6.772 0.953 1.00 0.00 N ATOM 732 CA LEU A 52 -4.087 -5.531 1.456 1.00 0.00 C ATOM 733 C LEU A 52 -5.005 -4.925 0.393 1.00 0.00 C ATOM 734 O LEU A 52 -4.719 -3.856 -0.143 1.00 0.00 O ATOM 735 CB LEU A 52 -2.975 -4.587 1.920 1.00 0.00 C ATOM 736 CG LEU A 52 -2.194 -5.027 3.158 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.825 -4.345 3.215 1.00 0.00 C ATOM 738 CD2 LEU A 52 -3.007 -4.789 4.433 1.00 0.00 C ATOM 0 H LEU A 52 -2.561 -6.700 0.622 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.701 -5.720 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.271 -4.456 1.098 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.415 -3.610 2.121 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.016 -6.100 3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.290 -4.676 4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.250 -4.609 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.958 -3.264 3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.428 -5.111 5.299 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.238 -3.728 4.525 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.935 -5.359 4.385 1.00 0.00 H new ATOM 749 N VAL A 53 -6.090 -5.634 0.121 1.00 0.00 N ATOM 750 CA VAL A 53 -7.053 -5.180 -0.869 1.00 0.00 C ATOM 751 C VAL A 53 -8.072 -4.258 -0.196 1.00 0.00 C ATOM 752 O VAL A 53 -8.525 -4.532 0.914 1.00 0.00 O ATOM 753 CB VAL A 53 -7.699 -6.382 -1.561 1.00 0.00 C ATOM 754 CG1 VAL A 53 -8.908 -5.951 -2.392 1.00 0.00 C ATOM 755 CG2 VAL A 53 -6.681 -7.131 -2.421 1.00 0.00 C ATOM 0 H VAL A 53 -6.324 -6.520 0.569 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.556 -4.602 -1.649 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.051 -7.065 -0.788 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.349 -6.824 -2.873 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.648 -5.483 -1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.591 -5.238 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.166 -7.981 -2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.285 -6.460 -3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.865 -7.487 -1.792 1.00 0.00 H new ATOM 765 N ASN A 54 -8.403 -3.183 -0.898 1.00 0.00 N ATOM 766 CA ASN A 54 -9.360 -2.220 -0.383 1.00 0.00 C ATOM 767 C ASN A 54 -8.750 -1.492 0.816 1.00 0.00 C ATOM 768 O ASN A 54 -9.444 -0.762 1.523 1.00 0.00 O ATOM 769 CB ASN A 54 -10.641 -2.912 0.086 1.00 0.00 C ATOM 770 CG ASN A 54 -11.852 -2.426 -0.713 1.00 0.00 C ATOM 771 OD1 ASN A 54 -12.294 -1.295 -0.595 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.362 -3.341 -1.533 1.00 0.00 N ATOM 0 H ASN A 54 -8.025 -2.959 -1.818 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.600 -1.522 -1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.537 -3.991 -0.025 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.798 -2.715 1.146 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.171 -3.114 -2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.944 -4.270 -1.584 1.00 0.00 H new ATOM 778 N CYS A 55 -7.459 -1.715 1.009 1.00 0.00 N ATOM 779 CA CYS A 55 -6.747 -1.090 2.110 1.00 0.00 C ATOM 780 C CYS A 55 -5.645 -0.201 1.528 1.00 0.00 C ATOM 781 O CYS A 55 -4.692 0.147 2.222 1.00 0.00 O ATOM 782 CB CYS A 55 -6.186 -2.128 3.084 1.00 0.00 C ATOM 783 SG CYS A 55 -7.513 -2.727 4.193 1.00 0.00 S ATOM 0 H CYS A 55 -6.887 -2.321 0.421 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.438 -0.479 2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.758 -2.964 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.380 -1.689 3.672 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.027 -3.609 5.015 1.00 0.00 H new ATOM 788 N GLU A 56 -5.815 0.142 0.260 1.00 0.00 N ATOM 789 CA GLU A 56 -4.848 0.984 -0.424 1.00 0.00 C ATOM 790 C GLU A 56 -4.726 2.334 0.286 1.00 0.00 C ATOM 791 O GLU A 56 -3.642 2.914 0.340 1.00 0.00 O ATOM 792 CB GLU A 56 -5.225 1.169 -1.895 1.00 0.00 C ATOM 793 CG GLU A 56 -4.169 0.552 -2.814 1.00 0.00 C ATOM 794 CD GLU A 56 -4.810 -0.019 -4.080 1.00 0.00 C ATOM 795 OE1 GLU A 56 -6.002 -0.391 -3.995 1.00 0.00 O ATOM 796 OE2 GLU A 56 -4.096 -0.072 -5.104 1.00 0.00 O ATOM 0 H GLU A 56 -6.608 -0.148 -0.312 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.877 0.490 -0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.193 0.707 -2.087 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.329 2.231 -2.117 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.431 1.307 -3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.637 -0.238 -2.284 1.00 0.00 H new ATOM 801 N GLU A 57 -5.851 2.795 0.811 1.00 0.00 N ATOM 802 CA GLU A 57 -5.882 4.066 1.514 1.00 0.00 C ATOM 803 C GLU A 57 -4.683 4.181 2.456 1.00 0.00 C ATOM 804 O GLU A 57 -3.825 5.045 2.273 1.00 0.00 O ATOM 805 CB GLU A 57 -7.197 4.238 2.277 1.00 0.00 C ATOM 806 CG GLU A 57 -7.433 5.704 2.641 1.00 0.00 C ATOM 807 CD GLU A 57 -8.644 5.853 3.564 1.00 0.00 C ATOM 808 OE1 GLU A 57 -8.823 4.956 4.415 1.00 0.00 O ATOM 809 OE2 GLU A 57 -9.364 6.862 3.398 1.00 0.00 O ATOM 0 H GLU A 57 -6.748 2.311 0.764 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.819 4.868 0.778 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.025 3.873 1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.177 3.633 3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -6.547 6.108 3.130 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -7.589 6.287 1.733 1.00 0.00 H new ATOM 814 N TYR A 58 -4.660 3.300 3.444 1.00 0.00 N ATOM 815 CA TYR A 58 -3.579 3.291 4.416 1.00 0.00 C ATOM 816 C TYR A 58 -2.217 3.333 3.721 1.00 0.00 C ATOM 817 O TYR A 58 -1.444 4.270 3.915 1.00 0.00 O ATOM 818 CB TYR A 58 -3.709 1.973 5.180 1.00 0.00 C ATOM 819 CG TYR A 58 -5.051 1.797 5.894 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.458 2.720 6.835 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.854 0.715 5.596 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.722 2.554 7.506 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.117 0.549 6.267 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.488 1.476 7.189 1.00 0.00 C ATOM 825 OH TYR A 58 -8.681 1.320 7.824 1.00 0.00 O ATOM 0 H TYR A 58 -5.373 2.586 3.593 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.644 4.160 5.070 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.568 1.146 4.484 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.907 1.911 5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.829 3.567 7.069 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.535 -0.007 4.859 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.054 3.269 8.244 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.755 -0.293 6.043 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.122 0.508 7.498 1.00 0.00 H new ATOM 834 N ILE A 59 -1.964 2.305 2.924 1.00 0.00 N ATOM 835 CA ILE A 59 -0.708 2.211 2.200 1.00 0.00 C ATOM 836 C ILE A 59 -0.425 3.545 1.505 1.00 0.00 C ATOM 837 O ILE A 59 0.711 4.017 1.500 1.00 0.00 O ATOM 838 CB ILE A 59 -0.727 1.013 1.247 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.917 -0.296 2.017 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.529 0.987 0.373 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.748 -1.292 1.206 1.00 0.00 C ATOM 0 H ILE A 59 -2.608 1.530 2.764 1.00 0.00 H new ATOM 0 HA ILE A 59 0.117 2.028 2.889 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.581 1.121 0.579 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.055 -0.731 2.248 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.410 -0.095 2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.490 0.126 -0.295 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.581 1.902 -0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.412 0.914 1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.869 -2.214 1.775 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.728 -0.863 0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.240 -1.510 0.266 1.00 0.00 H new ATOM 852 N HIS A 60 -1.477 4.113 0.934 1.00 0.00 N ATOM 853 CA HIS A 60 -1.355 5.383 0.238 1.00 0.00 C ATOM 854 C HIS A 60 -0.896 6.464 1.219 1.00 0.00 C ATOM 855 O HIS A 60 0.022 7.227 0.921 1.00 0.00 O ATOM 856 CB HIS A 60 -2.663 5.742 -0.469 1.00 0.00 C ATOM 857 CG HIS A 60 -2.737 5.268 -1.902 1.00 0.00 C ATOM 858 ND1 HIS A 60 -2.351 6.054 -2.972 1.00 0.00 N ATOM 859 CD2 HIS A 60 -3.156 4.080 -2.427 1.00 0.00 C ATOM 860 CE1 HIS A 60 -2.534 5.362 -4.087 1.00 0.00 C ATOM 861 NE2 HIS A 60 -3.033 4.139 -3.747 1.00 0.00 N ATOM 0 H HIS A 60 -2.417 3.718 0.939 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.597 5.303 -0.542 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.495 5.312 0.089 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.790 6.824 -0.448 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.525 3.235 -1.864 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.325 5.706 -5.089 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.272 3.393 -4.400 1.00 0.00 H new ATOM 868 N ASP A 61 -1.554 6.493 2.368 1.00 0.00 N ATOM 869 CA ASP A 61 -1.223 7.467 3.394 1.00 0.00 C ATOM 870 C ASP A 61 0.219 7.249 3.855 1.00 0.00 C ATOM 871 O ASP A 61 0.984 8.203 3.987 1.00 0.00 O ATOM 872 CB ASP A 61 -2.136 7.314 4.613 1.00 0.00 C ATOM 873 CG ASP A 61 -2.449 8.616 5.353 1.00 0.00 C ATOM 874 OD1 ASP A 61 -2.801 9.594 4.659 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.329 8.604 6.598 1.00 0.00 O ATOM 0 H ASP A 61 -2.314 5.858 2.611 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.352 8.462 2.967 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.074 6.862 4.291 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.671 6.619 5.312 1.00 0.00 H new ATOM 879 N PHE A 62 0.549 5.987 4.086 1.00 0.00 N ATOM 880 CA PHE A 62 1.886 5.631 4.528 1.00 0.00 C ATOM 881 C PHE A 62 2.935 6.052 3.497 1.00 0.00 C ATOM 882 O PHE A 62 4.017 6.512 3.858 1.00 0.00 O ATOM 883 CB PHE A 62 1.918 4.108 4.677 1.00 0.00 C ATOM 884 CG PHE A 62 3.327 3.512 4.673 1.00 0.00 C ATOM 885 CD1 PHE A 62 4.041 3.449 5.828 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.864 3.044 3.514 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.349 2.895 5.824 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.171 2.491 3.511 1.00 0.00 C ATOM 889 CZ PHE A 62 5.887 2.427 4.666 1.00 0.00 C ATOM 0 H PHE A 62 -0.087 5.198 3.975 1.00 0.00 H new ATOM 0 HA PHE A 62 2.114 6.137 5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.421 3.834 5.608 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.343 3.662 3.865 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.614 3.820 6.748 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.296 3.093 2.597 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.917 2.845 6.741 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.598 2.121 2.591 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.881 2.005 4.663 1.00 0.00 H new ATOM 898 N ASN A 63 2.578 5.881 2.232 1.00 0.00 N ATOM 899 CA ASN A 63 3.474 6.237 1.146 1.00 0.00 C ATOM 900 C ASN A 63 3.716 7.749 1.165 1.00 0.00 C ATOM 901 O ASN A 63 4.857 8.199 1.095 1.00 0.00 O ATOM 902 CB ASN A 63 2.869 5.872 -0.210 1.00 0.00 C ATOM 903 CG ASN A 63 3.678 4.766 -0.891 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.729 4.994 -1.468 1.00 0.00 O ATOM 905 ND2 ASN A 63 3.131 3.557 -0.791 1.00 0.00 N ATOM 0 H ASN A 63 1.679 5.500 1.936 1.00 0.00 H new ATOM 0 HA ASN A 63 4.406 5.688 1.284 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.838 5.544 -0.076 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.842 6.754 -0.850 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.594 2.751 -1.212 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.249 3.436 -0.294 1.00 0.00 H new ATOM 911 N ARG A 64 2.620 8.489 1.261 1.00 0.00 N ATOM 912 CA ARG A 64 2.698 9.939 1.289 1.00 0.00 C ATOM 913 C ARG A 64 3.571 10.401 2.458 1.00 0.00 C ATOM 914 O ARG A 64 4.485 11.203 2.275 1.00 0.00 O ATOM 915 CB ARG A 64 1.307 10.562 1.423 1.00 0.00 C ATOM 916 CG ARG A 64 0.391 10.107 0.286 1.00 0.00 C ATOM 917 CD ARG A 64 0.340 11.153 -0.830 1.00 0.00 C ATOM 918 NE ARG A 64 0.337 10.484 -2.151 1.00 0.00 N ATOM 919 CZ ARG A 64 -0.024 11.082 -3.295 1.00 0.00 C ATOM 920 NH1 ARG A 64 -0.413 12.364 -3.286 1.00 0.00 N ATOM 921 NH2 ARG A 64 0.004 10.398 -4.446 1.00 0.00 N ATOM 0 H ARG A 64 1.674 8.111 1.320 1.00 0.00 H new ATOM 0 HA ARG A 64 3.141 10.266 0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 64 0.870 10.282 2.381 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.389 11.649 1.416 1.00 0.00 H new ATOM 0 HG2 ARG A 64 0.748 9.159 -0.116 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.613 9.932 0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.553 11.768 -0.723 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.198 11.821 -0.753 1.00 0.00 H new ATOM 0 HE ARG A 64 0.628 9.507 -2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.434 12.884 -2.409 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.688 12.820 -4.156 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.300 9.422 -4.452 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.271 10.853 -5.317 1.00 0.00 H new ATOM 932 N ARG A 65 3.256 9.875 3.633 1.00 0.00 N ATOM 933 CA ARG A 65 4.000 10.224 4.832 1.00 0.00 C ATOM 934 C ARG A 65 5.481 9.878 4.657 1.00 0.00 C ATOM 935 O ARG A 65 6.347 10.732 4.841 1.00 0.00 O ATOM 936 CB ARG A 65 3.453 9.484 6.054 1.00 0.00 C ATOM 937 CG ARG A 65 2.412 10.332 6.787 1.00 0.00 C ATOM 938 CD ARG A 65 2.107 9.753 8.170 1.00 0.00 C ATOM 939 NE ARG A 65 0.652 9.811 8.433 1.00 0.00 N ATOM 940 CZ ARG A 65 0.014 10.898 8.888 1.00 0.00 C ATOM 941 NH1 ARG A 65 0.698 12.024 9.132 1.00 0.00 N ATOM 942 NH2 ARG A 65 -1.309 10.859 9.098 1.00 0.00 N ATOM 0 H ARG A 65 2.496 9.210 3.780 1.00 0.00 H new ATOM 0 HA ARG A 65 3.889 11.297 4.990 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.005 8.541 5.742 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.271 9.239 6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.777 11.354 6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 65 1.496 10.378 6.198 1.00 0.00 H new ATOM 0 HD2 ARG A 65 2.454 8.721 8.226 1.00 0.00 H new ATOM 0 HD3 ARG A 65 2.646 10.313 8.935 1.00 0.00 H new ATOM 0 HE ARG A 65 0.100 8.971 8.257 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.705 12.054 8.971 1.00 0.00 H new ATOM 0 HH12 ARG A 65 0.212 12.851 9.478 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -1.830 10.002 8.912 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -1.795 11.686 9.444 1.00 0.00 H new