USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot 180:sc= 0.0952 USER MOD Set 1.2: A 33 CYS SG : rot 180:sc= -1.71 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -5.99! C(o=-9!,f=-10!) USER MOD Set 1.4: A 49 CYS SG : rot -110:sc= -1.44 USER MOD Set 2.1: A 15 CYS SG : rot -155:sc= -2.32 USER MOD Set 2.2: A 20 CYS SG : rot -2:sc= -1.09 USER MOD Set 2.3: A 22 GLN : amide:sc= -2.41! C(o=-12!,f=-13!) USER MOD Set 2.4: A 38 CYS SG : rot -127:sc= -0.953 USER MOD Set 2.5: A 41 HIS : no HD1:sc= -4.98! C(o=-12!,f=-13!) USER MOD Single : A 12 THR OG1 : rot 48:sc= 0.654 USER MOD Single : A 13 ASN : amide:sc= -7.14! C(o=-7.1!,f=-5.4!) USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= 0.0259 (180deg=-0.489) USER MOD Single : A 25 MET CE :methyl -163:sc= -0.0607 (180deg=-0.415) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -63:sc= 0.789 USER MOD Single : A 36 ASN : amide:sc= -0.733 K(o=-0.73,f=-4.4!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -3.47! C(o=-3.5!,f=-4.9!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -8.947 -2.301 -7.081 1.00 0.00 N ATOM 152 CA THR A 12 -8.254 -2.050 -5.823 1.00 0.00 C ATOM 153 C THR A 12 -6.796 -2.488 -5.902 1.00 0.00 C ATOM 154 O THR A 12 -6.483 -3.667 -5.746 1.00 0.00 O ATOM 155 CB THR A 12 -8.935 -2.781 -4.651 1.00 0.00 C ATOM 156 OG1 THR A 12 -9.036 -4.181 -4.939 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.321 -2.211 -4.390 1.00 0.00 C ATOM 0 HA THR A 12 -8.299 -0.975 -5.646 1.00 0.00 H new ATOM 0 HB THR A 12 -8.326 -2.637 -3.759 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.172 -4.512 -5.261 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.782 -2.743 -3.558 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.239 -1.153 -4.143 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.937 -2.328 -5.282 1.00 0.00 H new ATOM 165 N ASN A 13 -5.908 -1.529 -6.144 1.00 0.00 N ATOM 166 CA ASN A 13 -4.482 -1.817 -6.244 1.00 0.00 C ATOM 167 C ASN A 13 -3.872 -2.028 -4.861 1.00 0.00 C ATOM 168 O ASN A 13 -4.428 -1.594 -3.852 1.00 0.00 O ATOM 169 CB ASN A 13 -3.759 -0.676 -6.963 1.00 0.00 C ATOM 170 CG ASN A 13 -4.582 -0.095 -8.097 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.389 -0.446 -9.262 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.505 0.798 -7.761 1.00 0.00 N ATOM 0 H ASN A 13 -6.151 -0.547 -6.274 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.361 -2.735 -6.820 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.525 0.111 -6.246 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.810 -1.041 -7.356 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.089 1.223 -8.481 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.630 1.059 -6.783 1.00 0.00 H new ATOM 179 N LYS A 14 -2.724 -2.697 -4.823 1.00 0.00 N ATOM 180 CA LYS A 14 -2.036 -2.965 -3.566 1.00 0.00 C ATOM 181 C LYS A 14 -0.691 -2.247 -3.518 1.00 0.00 C ATOM 182 O LYS A 14 0.205 -2.532 -4.313 1.00 0.00 O ATOM 183 CB LYS A 14 -1.829 -4.470 -3.385 1.00 0.00 C ATOM 184 CG LYS A 14 -0.958 -4.826 -2.192 1.00 0.00 C ATOM 185 CD LYS A 14 0.501 -4.972 -2.591 1.00 0.00 C ATOM 186 CE LYS A 14 1.330 -5.566 -1.463 1.00 0.00 C ATOM 187 NZ LYS A 14 2.788 -5.347 -1.672 1.00 0.00 N ATOM 0 H LYS A 14 -2.251 -3.063 -5.649 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.658 -2.590 -2.753 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.801 -4.951 -3.271 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.376 -4.877 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.052 -4.054 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.310 -5.757 -1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.576 -5.608 -3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.904 -3.997 -2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.028 -5.119 -0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.130 -6.635 -1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.325 -6.091 -1.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.002 -5.380 -2.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.057 -4.417 -1.292 1.00 0.00 H new ATOM 201 N CYS A 15 -0.556 -1.316 -2.579 1.00 0.00 N ATOM 202 CA CYS A 15 0.680 -0.558 -2.427 1.00 0.00 C ATOM 203 C CYS A 15 1.881 -1.492 -2.312 1.00 0.00 C ATOM 204 O CYS A 15 1.844 -2.479 -1.577 1.00 0.00 O ATOM 205 CB CYS A 15 0.601 0.343 -1.192 1.00 0.00 C ATOM 206 SG CYS A 15 2.002 1.495 -1.022 1.00 0.00 S ATOM 0 H CYS A 15 -1.287 -1.069 -1.912 1.00 0.00 H new ATOM 0 HA CYS A 15 0.808 0.062 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.325 0.917 -1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.549 -0.283 -0.301 1.00 0.00 H new ATOM 0 HG CYS A 15 2.151 1.816 0.229 1.00 0.00 H new ATOM 211 N GLU A 16 2.944 -1.173 -3.044 1.00 0.00 N ATOM 212 CA GLU A 16 4.156 -1.985 -3.024 1.00 0.00 C ATOM 213 C GLU A 16 5.226 -1.344 -2.145 1.00 0.00 C ATOM 214 O GLU A 16 6.420 -1.462 -2.418 1.00 0.00 O ATOM 215 CB GLU A 16 4.693 -2.174 -4.444 1.00 0.00 C ATOM 216 CG GLU A 16 3.685 -2.793 -5.398 1.00 0.00 C ATOM 217 CD GLU A 16 4.345 -3.588 -6.508 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.249 -4.395 -6.205 1.00 0.00 O ATOM 219 OE2 GLU A 16 3.958 -3.403 -7.681 1.00 0.00 O ATOM 0 H GLU A 16 2.991 -0.359 -3.657 1.00 0.00 H new ATOM 0 HA GLU A 16 3.903 -2.959 -2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.006 -1.207 -4.837 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.581 -2.805 -4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.014 -3.445 -4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.073 -2.005 -5.835 1.00 0.00 H new ATOM 226 N ARG A 17 4.788 -0.664 -1.090 1.00 0.00 N ATOM 227 CA ARG A 17 5.707 -0.003 -0.172 1.00 0.00 C ATOM 228 C ARG A 17 5.901 -0.832 1.094 1.00 0.00 C ATOM 229 O ARG A 17 5.045 -0.842 1.979 1.00 0.00 O ATOM 230 CB ARG A 17 5.185 1.388 0.191 1.00 0.00 C ATOM 231 CG ARG A 17 6.287 2.403 0.450 1.00 0.00 C ATOM 232 CD ARG A 17 6.877 2.243 1.842 1.00 0.00 C ATOM 233 NE ARG A 17 8.018 1.332 1.851 1.00 0.00 N ATOM 234 CZ ARG A 17 9.090 1.505 2.617 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.166 2.548 3.432 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.089 0.632 2.569 1.00 0.00 N ATOM 0 H ARG A 17 3.802 -0.557 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 17 6.671 0.097 -0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.551 1.751 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.557 1.311 1.079 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.074 2.285 -0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.888 3.411 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.188 3.218 2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.110 1.870 2.520 1.00 0.00 H new ATOM 0 HE ARG A 17 7.991 0.519 1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.400 3.221 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.990 2.678 4.019 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.034 -0.172 1.944 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.912 0.765 3.157 1.00 0.00 H new ATOM 250 N ALA A 18 7.031 -1.527 1.174 1.00 0.00 N ATOM 251 CA ALA A 18 7.338 -2.357 2.332 1.00 0.00 C ATOM 252 C ALA A 18 6.779 -1.743 3.611 1.00 0.00 C ATOM 253 O ALA A 18 6.958 -0.554 3.870 1.00 0.00 O ATOM 254 CB ALA A 18 8.841 -2.558 2.453 1.00 0.00 C ATOM 0 H ALA A 18 7.749 -1.532 0.450 1.00 0.00 H new ATOM 0 HA ALA A 18 6.863 -3.328 2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.056 -3.180 3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.216 -3.048 1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.329 -1.590 2.569 1.00 0.00 H new ATOM 260 N GLY A 19 6.099 -2.563 4.407 1.00 0.00 N ATOM 261 CA GLY A 19 5.523 -2.082 5.649 1.00 0.00 C ATOM 262 C GLY A 19 4.351 -1.148 5.422 1.00 0.00 C ATOM 263 O GLY A 19 4.124 -0.223 6.202 1.00 0.00 O ATOM 0 H GLY A 19 5.937 -3.551 4.214 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.195 -2.932 6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.290 -1.564 6.225 1.00 0.00 H new ATOM 267 N CYS A 20 3.604 -1.389 4.349 1.00 0.00 N ATOM 268 CA CYS A 20 2.450 -0.562 4.019 1.00 0.00 C ATOM 269 C CYS A 20 1.258 -1.427 3.620 1.00 0.00 C ATOM 270 O CYS A 20 1.341 -2.223 2.684 1.00 0.00 O ATOM 271 CB CYS A 20 2.796 0.404 2.884 1.00 0.00 C ATOM 272 SG CYS A 20 1.702 1.858 2.785 1.00 0.00 S ATOM 0 H CYS A 20 3.778 -2.151 3.693 1.00 0.00 H new ATOM 0 HA CYS A 20 2.180 0.012 4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.824 0.744 3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.753 -0.135 1.937 1.00 0.00 H new ATOM 0 HG CYS A 20 0.778 1.769 3.695 1.00 0.00 H new ATOM 277 N ARG A 21 0.149 -1.264 4.335 1.00 0.00 N ATOM 278 CA ARG A 21 -1.059 -2.029 4.056 1.00 0.00 C ATOM 279 C ARG A 21 -2.184 -1.115 3.579 1.00 0.00 C ATOM 280 O ARG A 21 -3.337 -1.275 3.978 1.00 0.00 O ATOM 281 CB ARG A 21 -1.504 -2.794 5.304 1.00 0.00 C ATOM 282 CG ARG A 21 -0.454 -3.757 5.835 1.00 0.00 C ATOM 283 CD ARG A 21 -0.271 -4.947 4.907 1.00 0.00 C ATOM 284 NE ARG A 21 -1.421 -5.846 4.935 1.00 0.00 N ATOM 285 CZ ARG A 21 -1.656 -6.708 5.918 1.00 0.00 C ATOM 286 NH1 ARG A 21 -0.824 -6.788 6.948 1.00 0.00 N ATOM 287 NH2 ARG A 21 -2.725 -7.493 5.873 1.00 0.00 N ATOM 0 H ARG A 21 0.063 -0.609 5.112 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.832 -2.741 3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.758 -2.079 6.087 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.412 -3.351 5.074 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.496 -3.234 5.950 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.747 -4.107 6.825 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.114 -4.591 3.889 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.625 -5.496 5.195 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.080 -5.810 4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.001 -6.187 6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.007 -7.451 7.701 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.367 -7.435 5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.904 -8.154 6.629 1.00 0.00 H new ATOM 301 N GLN A 22 -1.839 -0.157 2.725 1.00 0.00 N ATOM 302 CA GLN A 22 -2.820 0.783 2.195 1.00 0.00 C ATOM 303 C GLN A 22 -3.431 0.259 0.899 1.00 0.00 C ATOM 304 O GLN A 22 -2.840 -0.577 0.216 1.00 0.00 O ATOM 305 CB GLN A 22 -2.171 2.146 1.952 1.00 0.00 C ATOM 306 CG GLN A 22 -1.923 2.938 3.226 1.00 0.00 C ATOM 307 CD GLN A 22 -1.512 2.057 4.390 1.00 0.00 C ATOM 308 OE1 GLN A 22 -0.328 1.946 4.711 1.00 0.00 O ATOM 309 NE2 GLN A 22 -2.489 1.424 5.028 1.00 0.00 N ATOM 0 H GLN A 22 -0.888 -0.011 2.385 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.616 0.893 2.932 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.223 2.000 1.434 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.810 2.730 1.289 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.144 3.679 3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.828 3.485 3.491 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.456 1.545 4.728 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.272 0.817 5.818 1.00 0.00 H new ATOM 318 N ARG A 23 -4.618 0.757 0.567 1.00 0.00 N ATOM 319 CA ARG A 23 -5.309 0.338 -0.646 1.00 0.00 C ATOM 320 C ARG A 23 -5.961 1.531 -1.340 1.00 0.00 C ATOM 321 O ARG A 23 -6.895 2.133 -0.812 1.00 0.00 O ATOM 322 CB ARG A 23 -6.369 -0.715 -0.317 1.00 0.00 C ATOM 323 CG ARG A 23 -5.794 -2.097 -0.058 1.00 0.00 C ATOM 324 CD ARG A 23 -6.852 -3.179 -0.209 1.00 0.00 C ATOM 325 NE ARG A 23 -6.262 -4.510 -0.325 1.00 0.00 N ATOM 326 CZ ARG A 23 -5.756 -4.993 -1.454 1.00 0.00 C ATOM 327 NH1 ARG A 23 -5.768 -4.258 -2.558 1.00 0.00 N ATOM 328 NH2 ARG A 23 -5.237 -6.214 -1.481 1.00 0.00 N ATOM 0 H ARG A 23 -5.121 1.451 1.121 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.572 -0.096 -1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.928 -0.393 0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.078 -0.775 -1.143 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.976 -2.288 -0.752 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.374 -2.135 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.522 -3.153 0.650 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.458 -2.973 -1.091 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.237 -5.101 0.506 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.167 -3.319 -2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.379 -4.632 -3.424 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.226 -6.783 -0.634 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.849 -6.584 -2.349 1.00 0.00 H new ATOM 342 N GLU A 24 -5.460 1.866 -2.525 1.00 0.00 N ATOM 343 CA GLU A 24 -5.993 2.988 -3.289 1.00 0.00 C ATOM 344 C GLU A 24 -6.896 2.497 -4.417 1.00 0.00 C ATOM 345 O GLU A 24 -6.444 1.813 -5.335 1.00 0.00 O ATOM 346 CB GLU A 24 -4.852 3.830 -3.864 1.00 0.00 C ATOM 347 CG GLU A 24 -4.396 4.947 -2.940 1.00 0.00 C ATOM 348 CD GLU A 24 -5.455 6.015 -2.749 1.00 0.00 C ATOM 349 OE1 GLU A 24 -6.111 6.386 -3.744 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.627 6.480 -1.602 1.00 0.00 O ATOM 0 H GLU A 24 -4.687 1.377 -2.976 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.586 3.605 -2.614 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.004 3.179 -4.080 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.172 4.262 -4.812 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.131 4.526 -1.970 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.494 5.404 -3.346 1.00 0.00 H new ATOM 357 N MET A 25 -8.174 2.852 -4.341 1.00 0.00 N ATOM 358 CA MET A 25 -9.141 2.449 -5.355 1.00 0.00 C ATOM 359 C MET A 25 -8.580 2.665 -6.757 1.00 0.00 C ATOM 360 O MET A 25 -8.814 1.862 -7.660 1.00 0.00 O ATOM 361 CB MET A 25 -10.444 3.233 -5.189 1.00 0.00 C ATOM 362 CG MET A 25 -11.211 2.877 -3.925 1.00 0.00 C ATOM 363 SD MET A 25 -11.659 1.132 -3.853 1.00 0.00 S ATOM 364 CE MET A 25 -12.770 1.010 -5.252 1.00 0.00 C ATOM 0 H MET A 25 -8.564 3.418 -3.588 1.00 0.00 H new ATOM 0 HA MET A 25 -9.346 1.386 -5.224 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.218 4.299 -5.179 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.081 3.050 -6.054 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.606 3.129 -3.054 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.115 3.483 -3.871 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.359 0.097 -5.170 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.437 1.872 -5.263 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.191 0.987 -6.175 1.00 0.00 H new ATOM 374 N MET A 26 -7.839 3.754 -6.932 1.00 0.00 N ATOM 375 CA MET A 26 -7.244 4.074 -8.224 1.00 0.00 C ATOM 376 C MET A 26 -5.841 3.485 -8.338 1.00 0.00 C ATOM 377 O MET A 26 -5.196 3.192 -7.330 1.00 0.00 O ATOM 378 CB MET A 26 -7.191 5.590 -8.424 1.00 0.00 C ATOM 379 CG MET A 26 -6.245 6.296 -7.467 1.00 0.00 C ATOM 380 SD MET A 26 -6.662 8.036 -7.237 1.00 0.00 S ATOM 381 CE MET A 26 -6.121 8.723 -8.800 1.00 0.00 C ATOM 0 H MET A 26 -7.636 4.430 -6.195 1.00 0.00 H new ATOM 0 HA MET A 26 -7.868 3.634 -9.002 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.884 5.803 -9.448 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.193 6.000 -8.300 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.267 5.790 -6.502 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.226 6.217 -7.845 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.313 9.796 -8.812 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.053 8.544 -8.926 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.667 8.248 -9.615 1.00 0.00 H new ATOM 391 N LYS A 27 -5.374 3.314 -9.570 1.00 0.00 N ATOM 392 CA LYS A 27 -4.047 2.761 -9.815 1.00 0.00 C ATOM 393 C LYS A 27 -2.987 3.858 -9.787 1.00 0.00 C ATOM 394 O LYS A 27 -3.032 4.800 -10.579 1.00 0.00 O ATOM 395 CB LYS A 27 -4.014 2.040 -11.165 1.00 0.00 C ATOM 396 CG LYS A 27 -2.622 1.604 -11.588 1.00 0.00 C ATOM 397 CD LYS A 27 -2.677 0.521 -12.652 1.00 0.00 C ATOM 398 CE LYS A 27 -2.826 1.114 -14.044 1.00 0.00 C ATOM 399 NZ LYS A 27 -3.466 0.157 -14.989 1.00 0.00 N ATOM 0 H LYS A 27 -5.895 3.550 -10.415 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.826 2.046 -9.022 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.661 1.164 -11.115 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.427 2.698 -11.929 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.071 2.463 -11.970 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.076 1.235 -10.720 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.769 -0.081 -12.607 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.513 -0.148 -12.449 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.423 2.024 -13.989 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.845 1.399 -14.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.550 0.599 -15.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.883 -0.701 -15.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.412 -0.095 -14.640 1.00 0.00 H new ATOM 413 N LEU A 28 -2.034 3.729 -8.871 1.00 0.00 N ATOM 414 CA LEU A 28 -0.960 4.708 -8.740 1.00 0.00 C ATOM 415 C LEU A 28 0.402 4.055 -8.954 1.00 0.00 C ATOM 416 O LEU A 28 0.947 3.421 -8.050 1.00 0.00 O ATOM 417 CB LEU A 28 -1.011 5.369 -7.362 1.00 0.00 C ATOM 418 CG LEU A 28 -2.250 6.217 -7.069 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.513 6.280 -5.573 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.086 7.617 -7.643 1.00 0.00 C ATOM 0 H LEU A 28 -1.983 2.956 -8.208 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.101 5.470 -9.507 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.942 4.589 -6.604 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.129 6.000 -7.251 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.109 5.748 -7.548 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.398 6.888 -5.384 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.676 5.273 -5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.654 6.725 -5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.977 8.206 -7.425 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.216 8.095 -7.193 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.948 7.554 -8.722 1.00 0.00 H new ATOM 432 N THR A 29 0.948 4.216 -10.155 1.00 0.00 N ATOM 433 CA THR A 29 2.246 3.644 -10.487 1.00 0.00 C ATOM 434 C THR A 29 3.315 4.726 -10.588 1.00 0.00 C ATOM 435 O THR A 29 3.133 5.729 -11.280 1.00 0.00 O ATOM 436 CB THR A 29 2.194 2.864 -11.814 1.00 0.00 C ATOM 437 OG1 THR A 29 1.066 1.982 -11.820 1.00 0.00 O ATOM 438 CG2 THR A 29 3.471 2.064 -12.023 1.00 0.00 C ATOM 0 H THR A 29 0.511 4.738 -10.914 1.00 0.00 H new ATOM 0 HA THR A 29 2.503 2.957 -9.681 1.00 0.00 H new ATOM 0 HB THR A 29 2.097 3.582 -12.628 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.039 1.491 -12.668 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.410 1.522 -12.967 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.325 2.741 -12.048 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.594 1.355 -11.204 1.00 0.00 H new ATOM 446 N CYS A 30 4.430 4.518 -9.896 1.00 0.00 N ATOM 447 CA CYS A 30 5.528 5.476 -9.908 1.00 0.00 C ATOM 448 C CYS A 30 6.001 5.744 -11.334 1.00 0.00 C ATOM 449 O CYS A 30 5.655 5.012 -12.261 1.00 0.00 O ATOM 450 CB CYS A 30 6.693 4.958 -9.062 1.00 0.00 C ATOM 451 SG CYS A 30 7.957 6.216 -8.687 1.00 0.00 S ATOM 0 H CYS A 30 4.597 3.693 -9.319 1.00 0.00 H new ATOM 0 HA CYS A 30 5.165 6.412 -9.482 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.300 4.563 -8.125 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.167 4.127 -9.585 1.00 0.00 H new ATOM 0 HG CYS A 30 8.899 5.683 -7.967 1.00 0.00 H new ATOM 456 N GLU A 31 6.794 6.798 -11.501 1.00 0.00 N ATOM 457 CA GLU A 31 7.313 7.162 -12.814 1.00 0.00 C ATOM 458 C GLU A 31 8.770 6.733 -12.961 1.00 0.00 C ATOM 459 O GLU A 31 9.314 6.715 -14.065 1.00 0.00 O ATOM 460 CB GLU A 31 7.190 8.671 -13.035 1.00 0.00 C ATOM 461 CG GLU A 31 8.121 9.207 -14.110 1.00 0.00 C ATOM 462 CD GLU A 31 7.601 10.479 -14.751 1.00 0.00 C ATOM 463 OE1 GLU A 31 6.864 11.226 -14.075 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.931 10.726 -15.930 1.00 0.00 O ATOM 0 H GLU A 31 7.091 7.414 -10.744 1.00 0.00 H new ATOM 0 HA GLU A 31 6.721 6.642 -13.567 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.161 8.907 -13.307 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.398 9.185 -12.097 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.101 9.399 -13.674 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.258 8.447 -14.879 1.00 0.00 H new ATOM 471 N ARG A 32 9.395 6.388 -11.840 1.00 0.00 N ATOM 472 CA ARG A 32 10.789 5.961 -11.844 1.00 0.00 C ATOM 473 C ARG A 32 10.891 4.439 -11.786 1.00 0.00 C ATOM 474 O ARG A 32 11.471 3.812 -12.673 1.00 0.00 O ATOM 475 CB ARG A 32 11.537 6.578 -10.660 1.00 0.00 C ATOM 476 CG ARG A 32 11.602 8.096 -10.705 1.00 0.00 C ATOM 477 CD ARG A 32 12.501 8.647 -9.610 1.00 0.00 C ATOM 478 NE ARG A 32 13.906 8.320 -9.839 1.00 0.00 N ATOM 479 CZ ARG A 32 14.640 8.866 -10.803 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.104 9.761 -11.622 1.00 0.00 N ATOM 481 NH2 ARG A 32 15.911 8.517 -10.948 1.00 0.00 N ATOM 0 H ARG A 32 8.958 6.396 -10.918 1.00 0.00 H new ATOM 0 HA ARG A 32 11.246 6.304 -12.772 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.051 6.271 -9.734 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.551 6.180 -10.635 1.00 0.00 H new ATOM 0 HG2 ARG A 32 11.974 8.417 -11.678 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.599 8.508 -10.595 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.385 9.729 -9.556 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.187 8.244 -8.647 1.00 0.00 H new ATOM 0 HE ARG A 32 14.348 7.635 -9.226 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.127 10.032 -11.513 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.669 10.179 -12.361 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.326 7.829 -10.319 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.474 8.936 -11.688 1.00 0.00 H new ATOM 495 N CYS A 33 10.325 3.852 -10.738 1.00 0.00 N ATOM 496 CA CYS A 33 10.352 2.405 -10.563 1.00 0.00 C ATOM 497 C CYS A 33 9.163 1.751 -11.261 1.00 0.00 C ATOM 498 O CYS A 33 9.162 0.545 -11.508 1.00 0.00 O ATOM 499 CB CYS A 33 10.344 2.050 -9.075 1.00 0.00 C ATOM 500 SG CYS A 33 8.994 2.830 -8.132 1.00 0.00 S ATOM 0 H CYS A 33 9.841 4.357 -9.996 1.00 0.00 H new ATOM 0 HA CYS A 33 11.269 2.026 -11.014 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.267 0.968 -8.971 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.297 2.346 -8.637 1.00 0.00 H new ATOM 0 HG CYS A 33 9.070 2.468 -6.886 1.00 0.00 H new ATOM 505 N SER A 34 8.153 2.555 -11.575 1.00 0.00 N ATOM 506 CA SER A 34 6.956 2.054 -12.241 1.00 0.00 C ATOM 507 C SER A 34 6.278 0.975 -11.401 1.00 0.00 C ATOM 508 O SER A 34 5.883 -0.071 -11.916 1.00 0.00 O ATOM 509 CB SER A 34 7.310 1.495 -13.620 1.00 0.00 C ATOM 510 OG SER A 34 7.815 0.175 -13.521 1.00 0.00 O ATOM 0 H SER A 34 8.139 3.556 -11.379 1.00 0.00 H new ATOM 0 HA SER A 34 6.262 2.886 -12.361 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.425 1.502 -14.257 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.051 2.136 -14.097 1.00 0.00 H new ATOM 0 HG SER A 34 8.650 0.182 -13.008 1.00 0.00 H new ATOM 516 N ARG A 35 6.148 1.238 -10.105 1.00 0.00 N ATOM 517 CA ARG A 35 5.520 0.290 -9.193 1.00 0.00 C ATOM 518 C ARG A 35 4.286 0.902 -8.537 1.00 0.00 C ATOM 519 O ARG A 35 4.171 2.122 -8.426 1.00 0.00 O ATOM 520 CB ARG A 35 6.515 -0.153 -8.119 1.00 0.00 C ATOM 521 CG ARG A 35 7.558 -1.137 -8.623 1.00 0.00 C ATOM 522 CD ARG A 35 8.537 -1.523 -7.525 1.00 0.00 C ATOM 523 NE ARG A 35 9.365 -2.664 -7.906 1.00 0.00 N ATOM 524 CZ ARG A 35 10.346 -3.145 -7.151 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.621 -2.587 -5.980 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.055 -4.187 -7.567 1.00 0.00 N ATOM 0 H ARG A 35 6.469 2.099 -9.663 1.00 0.00 H new ATOM 0 HA ARG A 35 5.209 -0.580 -9.771 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.021 0.726 -7.719 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.967 -0.608 -7.294 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.063 -2.031 -9.001 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.102 -0.696 -9.458 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.177 -0.671 -7.294 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.986 -1.763 -6.616 1.00 0.00 H new ATOM 0 HE ARG A 35 9.180 -3.116 -8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.078 -1.786 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.375 -2.959 -5.402 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.847 -4.619 -8.467 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.808 -4.556 -6.987 1.00 0.00 H new ATOM 540 N ASN A 36 3.366 0.047 -8.104 1.00 0.00 N ATOM 541 CA ASN A 36 2.140 0.504 -7.460 1.00 0.00 C ATOM 542 C ASN A 36 2.425 1.020 -6.052 1.00 0.00 C ATOM 543 O ASN A 36 3.291 0.497 -5.351 1.00 0.00 O ATOM 544 CB ASN A 36 1.116 -0.631 -7.401 1.00 0.00 C ATOM 545 CG ASN A 36 -0.298 -0.124 -7.196 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.893 -0.320 -6.136 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.845 0.532 -8.214 1.00 0.00 N ATOM 0 H ASN A 36 3.446 -0.966 -8.187 1.00 0.00 H new ATOM 0 HA ASN A 36 1.731 1.322 -8.053 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.162 -1.207 -8.325 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.377 -1.310 -6.589 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.795 0.896 -8.135 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.315 0.672 -9.074 1.00 0.00 H new ATOM 554 N PHE A 37 1.690 2.050 -5.646 1.00 0.00 N ATOM 555 CA PHE A 37 1.863 2.638 -4.322 1.00 0.00 C ATOM 556 C PHE A 37 0.638 3.458 -3.927 1.00 0.00 C ATOM 557 O PHE A 37 -0.258 3.688 -4.740 1.00 0.00 O ATOM 558 CB PHE A 37 3.113 3.520 -4.293 1.00 0.00 C ATOM 559 CG PHE A 37 4.362 2.803 -4.719 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.955 1.864 -3.891 1.00 0.00 C ATOM 561 CD2 PHE A 37 4.943 3.069 -5.949 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.105 1.204 -4.282 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.093 2.412 -6.345 1.00 0.00 C ATOM 564 CZ PHE A 37 6.674 1.478 -5.510 1.00 0.00 C ATOM 0 H PHE A 37 0.969 2.495 -6.214 1.00 0.00 H new ATOM 0 HA PHE A 37 1.982 1.827 -3.603 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.957 4.380 -4.945 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.252 3.907 -3.283 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.514 1.645 -2.930 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.492 3.798 -6.606 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.558 0.474 -3.627 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.536 2.629 -7.306 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.572 0.963 -5.817 1.00 0.00 H new ATOM 574 N CYS A 38 0.607 3.896 -2.673 1.00 0.00 N ATOM 575 CA CYS A 38 -0.507 4.690 -2.167 1.00 0.00 C ATOM 576 C CYS A 38 -0.191 6.181 -2.243 1.00 0.00 C ATOM 577 O CYS A 38 0.974 6.580 -2.235 1.00 0.00 O ATOM 578 CB CYS A 38 -0.825 4.297 -0.723 1.00 0.00 C ATOM 579 SG CYS A 38 0.420 4.846 0.488 1.00 0.00 S ATOM 0 H CYS A 38 1.341 3.715 -1.988 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.378 4.489 -2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.793 4.716 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.919 3.213 -0.665 1.00 0.00 H new ATOM 0 HG CYS A 38 0.816 3.829 1.195 1.00 0.00 H new ATOM 584 N ILE A 39 -1.235 6.998 -2.317 1.00 0.00 N ATOM 585 CA ILE A 39 -1.070 8.444 -2.393 1.00 0.00 C ATOM 586 C ILE A 39 0.089 8.911 -1.518 1.00 0.00 C ATOM 587 O ILE A 39 0.882 9.763 -1.920 1.00 0.00 O ATOM 588 CB ILE A 39 -2.352 9.181 -1.963 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.467 8.946 -2.983 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.079 10.669 -1.803 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.812 9.480 -2.542 1.00 0.00 C ATOM 0 H ILE A 39 -2.205 6.683 -2.326 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.856 8.683 -3.435 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.676 8.785 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.190 9.416 -3.927 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.555 7.876 -3.173 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.995 11.176 -1.499 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.312 10.819 -1.043 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.735 11.080 -2.752 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.555 9.278 -3.314 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.111 8.992 -1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.741 10.555 -2.379 1.00 0.00 H new ATOM 603 N LYS A 40 0.182 8.347 -0.318 1.00 0.00 N ATOM 604 CA LYS A 40 1.245 8.702 0.614 1.00 0.00 C ATOM 605 C LYS A 40 2.608 8.283 0.071 1.00 0.00 C ATOM 606 O LYS A 40 3.592 9.011 0.206 1.00 0.00 O ATOM 607 CB LYS A 40 1.001 8.042 1.973 1.00 0.00 C ATOM 608 CG LYS A 40 0.112 8.858 2.895 1.00 0.00 C ATOM 609 CD LYS A 40 -1.359 8.546 2.671 1.00 0.00 C ATOM 610 CE LYS A 40 -1.727 7.176 3.220 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.111 7.239 4.657 1.00 0.00 N ATOM 0 H LYS A 40 -0.467 7.642 0.032 1.00 0.00 H new ATOM 0 HA LYS A 40 1.240 9.785 0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.546 7.064 1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.960 7.873 2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.375 8.651 3.932 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.289 9.920 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.971 9.309 3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.582 8.584 1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.553 6.763 2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.882 6.498 3.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.355 6.286 4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.314 7.609 5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.933 7.866 4.770 1.00 0.00 H new ATOM 625 N HIS A 41 2.658 7.106 -0.544 1.00 0.00 N ATOM 626 CA HIS A 41 3.900 6.591 -1.110 1.00 0.00 C ATOM 627 C HIS A 41 3.859 6.629 -2.635 1.00 0.00 C ATOM 628 O HIS A 41 4.563 5.871 -3.303 1.00 0.00 O ATOM 629 CB HIS A 41 4.150 5.161 -0.630 1.00 0.00 C ATOM 630 CG HIS A 41 4.141 5.020 0.861 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.867 3.830 1.503 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.376 5.927 1.838 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.933 4.012 2.809 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.240 5.276 3.039 1.00 0.00 N ATOM 0 H HIS A 41 1.853 6.491 -0.663 1.00 0.00 H new ATOM 0 HA HIS A 41 4.717 7.228 -0.770 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.389 4.506 -1.053 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.112 4.821 -1.013 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.624 6.969 1.699 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.765 3.256 3.561 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.357 5.700 3.959 1.00 0.00 H new ATOM 642 N ARG A 42 3.031 7.515 -3.178 1.00 0.00 N ATOM 643 CA ARG A 42 2.898 7.650 -4.624 1.00 0.00 C ATOM 644 C ARG A 42 4.004 8.534 -5.192 1.00 0.00 C ATOM 645 O ARG A 42 4.417 8.368 -6.340 1.00 0.00 O ATOM 646 CB ARG A 42 1.530 8.236 -4.978 1.00 0.00 C ATOM 647 CG ARG A 42 1.516 8.999 -6.293 1.00 0.00 C ATOM 648 CD ARG A 42 1.765 8.076 -7.475 1.00 0.00 C ATOM 649 NE ARG A 42 2.412 8.771 -8.585 1.00 0.00 N ATOM 650 CZ ARG A 42 1.749 9.444 -9.518 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.425 9.514 -9.475 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.409 10.050 -10.496 1.00 0.00 N ATOM 0 H ARG A 42 2.442 8.150 -2.639 1.00 0.00 H new ATOM 0 HA ARG A 42 2.987 6.658 -5.066 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.800 7.428 -5.029 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.212 8.903 -4.177 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.554 9.497 -6.415 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.278 9.778 -6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.389 7.240 -7.157 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.818 7.656 -7.813 1.00 0.00 H new ATOM 0 HE ARG A 42 3.430 8.737 -8.647 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.086 9.050 -8.724 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.082 10.032 -10.193 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.427 9.999 -10.532 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.898 10.567 -11.212 1.00 0.00 H new ATOM 666 N HIS A 43 4.480 9.472 -4.380 1.00 0.00 N ATOM 667 CA HIS A 43 5.539 10.383 -4.802 1.00 0.00 C ATOM 668 C HIS A 43 6.907 9.718 -4.682 1.00 0.00 C ATOM 669 O HIS A 43 7.185 8.981 -3.735 1.00 0.00 O ATOM 670 CB HIS A 43 5.505 11.661 -3.965 1.00 0.00 C ATOM 671 CG HIS A 43 5.959 12.878 -4.711 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.269 13.307 -4.724 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.269 13.758 -5.474 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.365 14.399 -5.461 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.165 14.694 -5.928 1.00 0.00 N ATOM 0 H HIS A 43 4.150 9.622 -3.427 1.00 0.00 H new ATOM 0 HA HIS A 43 5.369 10.639 -5.848 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.489 11.823 -3.606 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.136 11.527 -3.086 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.210 13.729 -5.686 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.271 14.956 -5.650 1.00 0.00 H new ATOM 0 HE2 HIS A 43 5.941 15.488 -6.528 1.00 0.00 H new ATOM 683 N PRO A 44 7.782 9.982 -5.663 1.00 0.00 N ATOM 684 CA PRO A 44 9.136 9.418 -5.689 1.00 0.00 C ATOM 685 C PRO A 44 10.029 10.005 -4.601 1.00 0.00 C ATOM 686 O PRO A 44 11.214 9.680 -4.515 1.00 0.00 O ATOM 687 CB PRO A 44 9.655 9.808 -7.075 1.00 0.00 C ATOM 688 CG PRO A 44 8.877 11.024 -7.444 1.00 0.00 C ATOM 689 CD PRO A 44 7.519 10.850 -6.822 1.00 0.00 C ATOM 0 HA PRO A 44 9.134 8.343 -5.506 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.725 10.014 -7.053 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.500 9.005 -7.796 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.364 11.926 -7.073 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.801 11.125 -8.527 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.091 11.805 -6.519 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.815 10.391 -7.516 1.00 0.00 H new ATOM 697 N LEU A 45 9.454 10.869 -3.773 1.00 0.00 N ATOM 698 CA LEU A 45 10.198 11.501 -2.689 1.00 0.00 C ATOM 699 C LEU A 45 9.564 11.187 -1.337 1.00 0.00 C ATOM 700 O LEU A 45 9.869 11.831 -0.333 1.00 0.00 O ATOM 701 CB LEU A 45 10.256 13.015 -2.899 1.00 0.00 C ATOM 702 CG LEU A 45 10.934 13.489 -4.185 1.00 0.00 C ATOM 703 CD1 LEU A 45 10.725 14.983 -4.379 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.418 13.155 -4.160 1.00 0.00 C ATOM 0 H LEU A 45 8.475 11.148 -3.831 1.00 0.00 H new ATOM 0 HA LEU A 45 11.212 11.100 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 45 9.237 13.403 -2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.778 13.459 -2.052 1.00 0.00 H new ATOM 0 HG LEU A 45 10.479 12.967 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 45 11.214 15.302 -5.299 1.00 0.00 H new ATOM 0 HD12 LEU A 45 9.658 15.196 -4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 45 11.153 15.523 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.884 13.500 -5.083 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.888 13.649 -3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.547 12.076 -4.069 1.00 0.00 H new ATOM 716 N ASP A 46 8.683 10.194 -1.320 1.00 0.00 N ATOM 717 CA ASP A 46 8.008 9.792 -0.091 1.00 0.00 C ATOM 718 C ASP A 46 8.274 8.322 0.220 1.00 0.00 C ATOM 719 O ASP A 46 8.238 7.905 1.378 1.00 0.00 O ATOM 720 CB ASP A 46 6.503 10.037 -0.207 1.00 0.00 C ATOM 721 CG ASP A 46 6.172 11.491 -0.478 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.034 12.202 -1.037 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.051 11.919 -0.133 1.00 0.00 O ATOM 0 H ASP A 46 8.419 9.652 -2.143 1.00 0.00 H new ATOM 0 HA ASP A 46 8.405 10.395 0.726 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.098 9.420 -1.009 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.015 9.722 0.715 1.00 0.00 H new ATOM 728 N HIS A 47 8.542 7.541 -0.822 1.00 0.00 N ATOM 729 CA HIS A 47 8.814 6.117 -0.660 1.00 0.00 C ATOM 730 C HIS A 47 10.276 5.806 -0.964 1.00 0.00 C ATOM 731 O HIS A 47 10.599 4.733 -1.475 1.00 0.00 O ATOM 732 CB HIS A 47 7.905 5.296 -1.575 1.00 0.00 C ATOM 733 CG HIS A 47 8.244 5.424 -3.028 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.587 6.285 -3.882 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.179 4.794 -3.778 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.102 6.178 -5.094 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.071 5.280 -5.057 1.00 0.00 N ATOM 0 H HIS A 47 8.577 7.870 -1.787 1.00 0.00 H new ATOM 0 HA HIS A 47 8.612 5.849 0.377 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.966 4.246 -1.287 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.872 5.609 -1.423 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.823 6.907 -3.619 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.880 4.048 -3.434 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.785 6.730 -5.966 1.00 0.00 H new ATOM 745 N ASP A 48 11.155 6.750 -0.646 1.00 0.00 N ATOM 746 CA ASP A 48 12.583 6.576 -0.885 1.00 0.00 C ATOM 747 C ASP A 48 12.829 5.812 -2.182 1.00 0.00 C ATOM 748 O ASP A 48 13.650 4.895 -2.229 1.00 0.00 O ATOM 749 CB ASP A 48 13.231 5.838 0.287 1.00 0.00 C ATOM 750 CG ASP A 48 14.726 6.077 0.367 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.368 6.180 -0.700 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.255 6.160 1.495 1.00 0.00 O ATOM 0 H ASP A 48 10.904 7.643 -0.222 1.00 0.00 H new ATOM 0 HA ASP A 48 13.034 7.564 -0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.764 6.160 1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.042 4.769 0.189 1.00 0.00 H new ATOM 757 N CYS A 49 12.111 6.194 -3.233 1.00 0.00 N ATOM 758 CA CYS A 49 12.249 5.545 -4.531 1.00 0.00 C ATOM 759 C CYS A 49 13.696 5.132 -4.781 1.00 0.00 C ATOM 760 O CYS A 49 14.629 5.772 -4.295 1.00 0.00 O ATOM 761 CB CYS A 49 11.774 6.480 -5.645 1.00 0.00 C ATOM 762 SG CYS A 49 11.661 5.688 -7.282 1.00 0.00 S ATOM 0 H CYS A 49 11.427 6.950 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 49 11.629 4.649 -4.529 1.00 0.00 H new ATOM 0 HB2 CYS A 49 10.795 6.879 -5.378 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.457 7.327 -5.709 1.00 0.00 H new ATOM 0 HG CYS A 49 12.593 6.158 -8.057 1.00 0.00 H new ATOM 767 N SER A 50 13.876 4.058 -5.544 1.00 0.00 N ATOM 768 CA SER A 50 15.209 3.557 -5.856 1.00 0.00 C ATOM 769 C SER A 50 15.513 3.712 -7.343 1.00 0.00 C ATOM 770 O SER A 50 16.613 4.108 -7.726 1.00 0.00 O ATOM 771 CB SER A 50 15.333 2.087 -5.450 1.00 0.00 C ATOM 772 OG SER A 50 15.497 1.958 -4.048 1.00 0.00 O ATOM 0 H SER A 50 13.115 3.519 -5.957 1.00 0.00 H new ATOM 0 HA SER A 50 15.932 4.145 -5.291 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.444 1.542 -5.767 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.183 1.635 -5.962 1.00 0.00 H new ATOM 0 HG SER A 50 15.572 1.009 -3.813 1.00 0.00 H new ATOM 778 N GLY A 51 14.527 3.396 -8.179 1.00 0.00 N ATOM 779 CA GLY A 51 14.708 3.507 -9.614 1.00 0.00 C ATOM 780 C GLY A 51 15.048 2.178 -10.260 1.00 0.00 C ATOM 781 O GLY A 51 16.186 1.717 -10.183 1.00 0.00 O ATOM 0 H GLY A 51 13.607 3.065 -7.887 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.797 3.903 -10.062 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.503 4.223 -9.823 1.00 0.00 H new