USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 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 171:sc= 0.429 USER MOD Set 1.2: A 33 CYS SG : rot -41:sc= -1.61 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -7.87! C(o=-11!,f=-8.9!) USER MOD Set 1.4: A 49 CYS SG : rot 130:sc= -1.52 USER MOD Set 2.1: A 15 CYS SG : rot 148:sc= -1.52 USER MOD Set 2.2: A 20 CYS SG : rot -25:sc= 0.556 USER MOD Set 2.3: A 22 GLN : amide:sc= -0.766 K(o=-5.9,f=-9.9!) USER MOD Set 2.4: A 38 CYS SG : rot -132:sc= -0.814 USER MOD Set 2.5: A 41 HIS : no HE2:sc= -3.33! C(o=-5.9!,f=-6.1!) USER MOD Set 3.1: A 13 ASN : amide:sc= -3.55! K(o=-4.9!,f=-2.2) USER MOD Set 3.2: A 36 ASN : amide:sc= -1.4 K(o=-4.9,f=-2.2) USER MOD Single : A 12 THR OG1 : rot -29:sc= 0.162 USER MOD Single : A 14 LYS NZ :NH3+ 151:sc= -0.0556 (180deg=-1.47) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -162:sc= -4.14! (180deg=-5.41!) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.113) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -46:sc= 0.511 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -4.19! C(o=-4.2!,f=-5.6!) USER MOD Single : A 50 SER OG : rot 180:sc=-0.00992 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -8.652 -3.288 -6.258 1.00 0.00 N ATOM 152 CA THR A 12 -7.845 -2.452 -5.378 1.00 0.00 C ATOM 153 C THR A 12 -6.383 -2.882 -5.398 1.00 0.00 C ATOM 154 O THR A 12 -6.068 -4.052 -5.187 1.00 0.00 O ATOM 155 CB THR A 12 -8.363 -2.501 -3.928 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.522 -3.861 -3.510 1.00 0.00 O ATOM 157 CG2 THR A 12 -9.690 -1.768 -3.802 1.00 0.00 C ATOM 0 HA THR A 12 -7.925 -1.431 -5.751 1.00 0.00 H new ATOM 0 HB THR A 12 -7.632 -2.008 -3.288 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.727 -4.421 -4.288 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.036 -1.816 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.559 -0.726 -4.092 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.428 -2.236 -4.454 1.00 0.00 H new ATOM 165 N ASN A 13 -5.494 -1.928 -5.654 1.00 0.00 N ATOM 166 CA ASN A 13 -4.064 -2.208 -5.701 1.00 0.00 C ATOM 167 C ASN A 13 -3.448 -2.132 -4.307 1.00 0.00 C ATOM 168 O ASN A 13 -3.890 -1.354 -3.462 1.00 0.00 O ATOM 169 CB ASN A 13 -3.360 -1.223 -6.636 1.00 0.00 C ATOM 170 CG ASN A 13 -3.913 0.184 -6.515 1.00 0.00 C ATOM 171 OD1 ASN A 13 -3.311 1.046 -5.874 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.064 0.423 -7.132 1.00 0.00 N ATOM 0 H ASN A 13 -5.739 -0.954 -5.832 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.930 -3.220 -6.083 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.293 -1.212 -6.411 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.465 -1.565 -7.666 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.484 1.351 -7.086 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.528 -0.322 -7.652 1.00 0.00 H new ATOM 179 N LYS A 14 -2.423 -2.946 -4.074 1.00 0.00 N ATOM 180 CA LYS A 14 -1.744 -2.971 -2.784 1.00 0.00 C ATOM 181 C LYS A 14 -0.391 -2.272 -2.869 1.00 0.00 C ATOM 182 O LYS A 14 0.489 -2.688 -3.623 1.00 0.00 O ATOM 183 CB LYS A 14 -1.555 -4.414 -2.312 1.00 0.00 C ATOM 184 CG LYS A 14 -0.845 -4.528 -0.974 1.00 0.00 C ATOM 185 CD LYS A 14 -0.118 -5.856 -0.840 1.00 0.00 C ATOM 186 CE LYS A 14 0.822 -5.858 0.355 1.00 0.00 C ATOM 187 NZ LYS A 14 0.132 -6.285 1.604 1.00 0.00 N ATOM 0 H LYS A 14 -2.045 -3.597 -4.762 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.365 -2.438 -2.064 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.531 -4.894 -2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.986 -4.962 -3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.133 -3.710 -0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.570 -4.426 -0.166 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.845 -6.661 -0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.448 -6.056 -1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.660 -6.526 0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.236 -4.859 0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.817 -6.739 2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.280 -5.454 2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.623 -6.961 1.370 1.00 0.00 H new ATOM 201 N CYS A 15 -0.230 -1.208 -2.089 1.00 0.00 N ATOM 202 CA CYS A 15 1.016 -0.451 -2.074 1.00 0.00 C ATOM 203 C CYS A 15 2.215 -1.381 -1.910 1.00 0.00 C ATOM 204 O CYS A 15 2.163 -2.349 -1.152 1.00 0.00 O ATOM 205 CB CYS A 15 0.998 0.580 -0.944 1.00 0.00 C ATOM 206 SG CYS A 15 2.497 1.611 -0.853 1.00 0.00 S ATOM 0 H CYS A 15 -0.948 -0.850 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 15 1.108 0.068 -3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.131 1.229 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.869 0.060 0.005 1.00 0.00 H new ATOM 0 HG CYS A 15 2.185 2.792 -0.408 1.00 0.00 H new ATOM 211 N GLU A 16 3.294 -1.079 -2.626 1.00 0.00 N ATOM 212 CA GLU A 16 4.505 -1.888 -2.560 1.00 0.00 C ATOM 213 C GLU A 16 5.482 -1.323 -1.533 1.00 0.00 C ATOM 214 O GLU A 16 6.683 -1.583 -1.595 1.00 0.00 O ATOM 215 CB GLU A 16 5.175 -1.956 -3.934 1.00 0.00 C ATOM 216 CG GLU A 16 4.344 -2.676 -4.982 1.00 0.00 C ATOM 217 CD GLU A 16 5.197 -3.368 -6.029 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.686 -2.676 -6.946 1.00 0.00 O ATOM 219 OE2 GLU A 16 5.374 -4.600 -5.930 1.00 0.00 O ATOM 0 H GLU A 16 3.354 -0.281 -3.258 1.00 0.00 H new ATOM 0 HA GLU A 16 4.222 -2.894 -2.251 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.381 -0.943 -4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.136 -2.460 -3.835 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.708 -3.413 -4.492 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.684 -1.960 -5.472 1.00 0.00 H new ATOM 226 N ARG A 17 4.956 -0.548 -0.590 1.00 0.00 N ATOM 227 CA ARG A 17 5.780 0.056 0.450 1.00 0.00 C ATOM 228 C ARG A 17 5.865 -0.853 1.673 1.00 0.00 C ATOM 229 O ARG A 17 4.919 -1.574 1.990 1.00 0.00 O ATOM 230 CB ARG A 17 5.214 1.419 0.852 1.00 0.00 C ATOM 231 CG ARG A 17 6.086 2.171 1.845 1.00 0.00 C ATOM 232 CD ARG A 17 7.095 3.062 1.137 1.00 0.00 C ATOM 233 NE ARG A 17 7.649 4.077 2.028 1.00 0.00 N ATOM 234 CZ ARG A 17 8.699 3.868 2.816 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.304 2.689 2.821 1.00 0.00 N ATOM 236 NH2 ARG A 17 9.145 4.842 3.599 1.00 0.00 N ATOM 0 H ARG A 17 3.963 -0.324 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 17 6.785 0.192 0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.088 2.029 -0.043 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.223 1.279 1.285 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.457 2.778 2.496 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.611 1.459 2.482 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.904 2.449 0.739 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.616 3.548 0.287 1.00 0.00 H new ATOM 0 HE ARG A 17 7.207 4.996 2.047 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.964 1.939 2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.109 2.532 3.427 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.682 5.751 3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.951 4.682 4.204 1.00 0.00 H new ATOM 250 N ALA A 18 7.004 -0.813 2.356 1.00 0.00 N ATOM 251 CA ALA A 18 7.212 -1.631 3.544 1.00 0.00 C ATOM 252 C ALA A 18 6.184 -1.304 4.622 1.00 0.00 C ATOM 253 O ALA A 18 5.822 -0.144 4.816 1.00 0.00 O ATOM 254 CB ALA A 18 8.623 -1.436 4.080 1.00 0.00 C ATOM 0 H ALA A 18 7.797 -0.222 2.107 1.00 0.00 H new ATOM 0 HA ALA A 18 7.084 -2.676 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.764 -2.053 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.345 -1.727 3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.772 -0.388 4.340 1.00 0.00 H new ATOM 260 N GLY A 19 5.718 -2.334 5.322 1.00 0.00 N ATOM 261 CA GLY A 19 4.736 -2.134 6.371 1.00 0.00 C ATOM 262 C GLY A 19 3.645 -1.162 5.967 1.00 0.00 C ATOM 263 O GLY A 19 3.222 -0.325 6.764 1.00 0.00 O ATOM 0 H GLY A 19 6.003 -3.303 5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.286 -3.092 6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.236 -1.763 7.266 1.00 0.00 H new ATOM 267 N CYS A 20 3.188 -1.272 4.724 1.00 0.00 N ATOM 268 CA CYS A 20 2.141 -0.395 4.214 1.00 0.00 C ATOM 269 C CYS A 20 1.052 -1.200 3.509 1.00 0.00 C ATOM 270 O CYS A 20 1.235 -1.655 2.380 1.00 0.00 O ATOM 271 CB CYS A 20 2.734 0.634 3.249 1.00 0.00 C ATOM 272 SG CYS A 20 1.699 2.114 3.013 1.00 0.00 S ATOM 0 H CYS A 20 3.526 -1.960 4.051 1.00 0.00 H new ATOM 0 HA CYS A 20 1.694 0.125 5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.712 0.943 3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.895 0.158 2.282 1.00 0.00 H new ATOM 0 HG CYS A 20 0.456 1.817 3.253 1.00 0.00 H new ATOM 277 N ARG A 21 -0.080 -1.371 4.185 1.00 0.00 N ATOM 278 CA ARG A 21 -1.197 -2.122 3.625 1.00 0.00 C ATOM 279 C ARG A 21 -2.267 -1.179 3.081 1.00 0.00 C ATOM 280 O ARG A 21 -3.462 -1.410 3.264 1.00 0.00 O ATOM 281 CB ARG A 21 -1.804 -3.041 4.686 1.00 0.00 C ATOM 282 CG ARG A 21 -0.979 -4.289 4.955 1.00 0.00 C ATOM 283 CD ARG A 21 -1.203 -4.812 6.365 1.00 0.00 C ATOM 284 NE ARG A 21 -2.461 -5.544 6.484 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.836 -6.186 7.585 1.00 0.00 C ATOM 286 NH1 ARG A 21 -2.054 -6.186 8.656 1.00 0.00 N ATOM 287 NH2 ARG A 21 -3.996 -6.830 7.616 1.00 0.00 N ATOM 0 H ARG A 21 -0.247 -1.000 5.120 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.819 -2.729 2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.917 -2.483 5.616 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.804 -3.338 4.368 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.241 -5.062 4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.078 -4.065 4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.376 -5.465 6.645 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.202 -3.977 7.066 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.086 -5.563 5.678 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.162 -5.692 8.636 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.345 -6.680 9.500 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.600 -6.832 6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.283 -7.323 8.462 1.00 0.00 H new ATOM 301 N GLN A 22 -1.828 -0.118 2.412 1.00 0.00 N ATOM 302 CA GLN A 22 -2.749 0.860 1.843 1.00 0.00 C ATOM 303 C GLN A 22 -3.286 0.383 0.498 1.00 0.00 C ATOM 304 O GLN A 22 -2.522 0.153 -0.440 1.00 0.00 O ATOM 305 CB GLN A 22 -2.052 2.211 1.677 1.00 0.00 C ATOM 306 CG GLN A 22 -1.983 3.022 2.962 1.00 0.00 C ATOM 307 CD GLN A 22 -1.746 2.158 4.185 1.00 0.00 C ATOM 308 OE1 GLN A 22 -0.791 1.382 4.235 1.00 0.00 O ATOM 309 NE2 GLN A 22 -2.615 2.289 5.180 1.00 0.00 N ATOM 0 H GLN A 22 -0.842 0.087 2.251 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.588 0.974 2.529 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.040 2.045 1.307 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.578 2.791 0.919 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.182 3.757 2.881 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.913 3.576 3.088 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.392 2.944 5.096 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.506 1.734 6.029 1.00 0.00 H new ATOM 318 N ARG A 23 -4.604 0.236 0.411 1.00 0.00 N ATOM 319 CA ARG A 23 -5.243 -0.216 -0.819 1.00 0.00 C ATOM 320 C ARG A 23 -5.963 0.937 -1.512 1.00 0.00 C ATOM 321 O ARG A 23 -7.162 1.135 -1.323 1.00 0.00 O ATOM 322 CB ARG A 23 -6.232 -1.344 -0.521 1.00 0.00 C ATOM 323 CG ARG A 23 -5.576 -2.707 -0.379 1.00 0.00 C ATOM 324 CD ARG A 23 -5.165 -2.980 1.060 1.00 0.00 C ATOM 325 NE ARG A 23 -4.083 -3.958 1.144 1.00 0.00 N ATOM 326 CZ ARG A 23 -3.821 -4.672 2.233 1.00 0.00 C ATOM 327 NH1 ARG A 23 -4.558 -4.518 3.324 1.00 0.00 N ATOM 328 NH2 ARG A 23 -2.819 -5.542 2.232 1.00 0.00 N ATOM 0 H ARG A 23 -5.250 0.423 1.178 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.467 -0.591 -1.486 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.769 -1.111 0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.972 -1.388 -1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.266 -3.481 -0.715 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.700 -2.759 -1.025 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.849 -2.049 1.530 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.026 -3.343 1.620 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.497 -4.100 0.322 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.329 -3.850 3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.354 -5.068 4.159 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.249 -5.663 1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.618 -6.090 3.069 1.00 0.00 H new ATOM 342 N GLU A 24 -5.222 1.695 -2.315 1.00 0.00 N ATOM 343 CA GLU A 24 -5.790 2.828 -3.034 1.00 0.00 C ATOM 344 C GLU A 24 -6.813 2.360 -4.066 1.00 0.00 C ATOM 345 O GLU A 24 -6.581 1.393 -4.791 1.00 0.00 O ATOM 346 CB GLU A 24 -4.684 3.630 -3.724 1.00 0.00 C ATOM 347 CG GLU A 24 -4.111 4.742 -2.862 1.00 0.00 C ATOM 348 CD GLU A 24 -5.008 5.963 -2.812 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.627 6.287 -3.847 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.091 6.595 -1.738 1.00 0.00 O ATOM 0 H GLU A 24 -4.227 1.544 -2.483 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.295 3.468 -2.310 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.880 2.952 -4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.079 4.062 -4.644 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.956 4.368 -1.850 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.134 5.030 -3.249 1.00 0.00 H new ATOM 357 N MET A 25 -7.945 3.054 -4.125 1.00 0.00 N ATOM 358 CA MET A 25 -9.003 2.711 -5.068 1.00 0.00 C ATOM 359 C MET A 25 -8.516 2.853 -6.507 1.00 0.00 C ATOM 360 O MET A 25 -8.834 2.028 -7.363 1.00 0.00 O ATOM 361 CB MET A 25 -10.227 3.600 -4.841 1.00 0.00 C ATOM 362 CG MET A 25 -10.974 3.289 -3.554 1.00 0.00 C ATOM 363 SD MET A 25 -12.714 3.755 -3.631 1.00 0.00 S ATOM 364 CE MET A 25 -12.944 4.473 -2.006 1.00 0.00 C ATOM 0 H MET A 25 -8.153 3.857 -3.531 1.00 0.00 H new ATOM 0 HA MET A 25 -9.283 1.671 -4.899 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.910 4.643 -4.825 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.909 3.487 -5.684 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.897 2.223 -3.342 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.498 3.814 -2.726 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.975 4.810 -1.900 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.726 3.725 -1.244 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.271 5.321 -1.884 1.00 0.00 H new ATOM 374 N MET A 26 -7.745 3.904 -6.764 1.00 0.00 N ATOM 375 CA MET A 26 -7.214 4.152 -8.100 1.00 0.00 C ATOM 376 C MET A 26 -5.760 3.703 -8.200 1.00 0.00 C ATOM 377 O MET A 26 -4.932 4.052 -7.358 1.00 0.00 O ATOM 378 CB MET A 26 -7.325 5.638 -8.448 1.00 0.00 C ATOM 379 CG MET A 26 -6.346 6.516 -7.685 1.00 0.00 C ATOM 380 SD MET A 26 -6.702 8.274 -7.868 1.00 0.00 S ATOM 381 CE MET A 26 -5.087 8.981 -7.549 1.00 0.00 C ATOM 0 H MET A 26 -7.474 4.597 -6.066 1.00 0.00 H new ATOM 0 HA MET A 26 -7.804 3.574 -8.811 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.158 5.766 -9.517 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.340 5.976 -8.242 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.374 6.252 -6.628 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.334 6.316 -8.037 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.194 10.039 -7.309 1.00 0.00 H new ATOM 0 HE2 MET A 26 -4.623 8.464 -6.709 1.00 0.00 H new ATOM 0 HE3 MET A 26 -4.460 8.871 -8.434 1.00 0.00 H new ATOM 391 N LYS A 27 -5.455 2.926 -9.234 1.00 0.00 N ATOM 392 CA LYS A 27 -4.101 2.429 -9.445 1.00 0.00 C ATOM 393 C LYS A 27 -3.104 3.581 -9.521 1.00 0.00 C ATOM 394 O LYS A 27 -3.336 4.571 -10.215 1.00 0.00 O ATOM 395 CB LYS A 27 -4.035 1.597 -10.728 1.00 0.00 C ATOM 396 CG LYS A 27 -3.002 0.485 -10.679 1.00 0.00 C ATOM 397 CD LYS A 27 -3.597 -0.807 -10.145 1.00 0.00 C ATOM 398 CE LYS A 27 -4.470 -1.490 -11.187 1.00 0.00 C ATOM 399 NZ LYS A 27 -3.659 -2.097 -12.278 1.00 0.00 N ATOM 0 H LYS A 27 -6.128 2.627 -9.939 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.836 1.798 -8.596 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.016 1.162 -10.920 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.808 2.255 -11.567 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.601 0.316 -11.678 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.167 0.790 -10.048 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.795 -1.480 -9.842 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.189 -0.596 -9.254 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.070 -2.263 -10.707 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.164 -0.765 -11.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.253 -2.746 -12.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.294 -1.346 -12.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.862 -2.624 -11.866 1.00 0.00 H new ATOM 413 N LEU A 28 -1.993 3.444 -8.805 1.00 0.00 N ATOM 414 CA LEU A 28 -0.959 4.473 -8.793 1.00 0.00 C ATOM 415 C LEU A 28 0.425 3.856 -8.962 1.00 0.00 C ATOM 416 O LEU A 28 0.941 3.203 -8.054 1.00 0.00 O ATOM 417 CB LEU A 28 -1.020 5.270 -7.488 1.00 0.00 C ATOM 418 CG LEU A 28 -2.295 6.082 -7.256 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.583 6.208 -5.768 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.176 7.457 -7.897 1.00 0.00 C ATOM 0 H LEU A 28 -1.785 2.631 -8.225 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.141 5.146 -9.631 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.899 4.576 -6.656 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.170 5.951 -7.462 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.128 5.557 -7.723 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.494 6.789 -5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.713 5.215 -5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.749 6.710 -5.277 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.092 8.021 -7.722 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.332 7.991 -7.459 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.018 7.346 -8.970 1.00 0.00 H new ATOM 432 N THR A 29 1.025 4.070 -10.129 1.00 0.00 N ATOM 433 CA THR A 29 2.350 3.536 -10.417 1.00 0.00 C ATOM 434 C THR A 29 3.372 4.657 -10.572 1.00 0.00 C ATOM 435 O THR A 29 3.132 5.637 -11.277 1.00 0.00 O ATOM 436 CB THR A 29 2.345 2.680 -11.697 1.00 0.00 C ATOM 437 OG1 THR A 29 1.365 1.642 -11.588 1.00 0.00 O ATOM 438 CG2 THR A 29 3.715 2.067 -11.943 1.00 0.00 C ATOM 0 H THR A 29 0.614 4.610 -10.890 1.00 0.00 H new ATOM 0 HA THR A 29 2.629 2.908 -9.571 1.00 0.00 H new ATOM 0 HB THR A 29 2.097 3.326 -12.539 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.367 1.103 -12.407 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.687 1.467 -12.852 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.454 2.860 -12.054 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.987 1.434 -11.099 1.00 0.00 H new ATOM 446 N CYS A 30 4.514 4.505 -9.909 1.00 0.00 N ATOM 447 CA CYS A 30 5.574 5.504 -9.974 1.00 0.00 C ATOM 448 C CYS A 30 6.007 5.746 -11.417 1.00 0.00 C ATOM 449 O CYS A 30 5.675 4.970 -12.312 1.00 0.00 O ATOM 450 CB CYS A 30 6.775 5.058 -9.137 1.00 0.00 C ATOM 451 SG CYS A 30 7.950 6.396 -8.751 1.00 0.00 S ATOM 0 H CYS A 30 4.729 3.700 -9.321 1.00 0.00 H new ATOM 0 HA CYS A 30 5.184 6.438 -9.570 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.414 4.626 -8.204 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.303 4.268 -9.671 1.00 0.00 H new ATOM 0 HG CYS A 30 8.823 5.971 -7.887 1.00 0.00 H new ATOM 456 N GLU A 31 6.750 6.827 -11.633 1.00 0.00 N ATOM 457 CA GLU A 31 7.227 7.170 -12.967 1.00 0.00 C ATOM 458 C GLU A 31 8.713 6.853 -13.112 1.00 0.00 C ATOM 459 O GLU A 31 9.258 6.870 -14.216 1.00 0.00 O ATOM 460 CB GLU A 31 6.981 8.653 -13.255 1.00 0.00 C ATOM 461 CG GLU A 31 7.823 9.587 -12.401 1.00 0.00 C ATOM 462 CD GLU A 31 8.113 10.906 -13.091 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.231 11.789 -13.077 1.00 0.00 O ATOM 464 OE2 GLU A 31 9.223 11.054 -13.644 1.00 0.00 O ATOM 0 H GLU A 31 7.034 7.479 -10.902 1.00 0.00 H new ATOM 0 HA GLU A 31 6.673 6.570 -13.688 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.189 8.850 -14.307 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.927 8.876 -13.091 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.306 9.779 -11.461 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.764 9.097 -12.153 1.00 0.00 H new ATOM 471 N ARG A 32 9.362 6.564 -11.989 1.00 0.00 N ATOM 472 CA ARG A 32 10.785 6.244 -11.990 1.00 0.00 C ATOM 473 C ARG A 32 11.003 4.737 -11.891 1.00 0.00 C ATOM 474 O ARG A 32 11.657 4.136 -12.745 1.00 0.00 O ATOM 475 CB ARG A 32 11.488 6.949 -10.828 1.00 0.00 C ATOM 476 CG ARG A 32 11.457 8.465 -10.928 1.00 0.00 C ATOM 477 CD ARG A 32 11.902 9.118 -9.629 1.00 0.00 C ATOM 478 NE ARG A 32 11.665 10.559 -9.632 1.00 0.00 N ATOM 479 CZ ARG A 32 12.285 11.407 -8.819 1.00 0.00 C ATOM 480 NH1 ARG A 32 13.175 10.961 -7.943 1.00 0.00 N ATOM 481 NH2 ARG A 32 12.016 12.705 -8.882 1.00 0.00 N ATOM 0 H ARG A 32 8.926 6.545 -11.067 1.00 0.00 H new ATOM 0 HA ARG A 32 11.211 6.594 -12.930 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.019 6.645 -9.892 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.525 6.617 -10.787 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.106 8.790 -11.741 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.448 8.794 -11.175 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.368 8.665 -8.794 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.963 8.925 -9.471 1.00 0.00 H new ATOM 0 HE ARG A 32 10.986 10.935 -10.294 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.385 9.964 -7.892 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.649 11.615 -7.320 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.333 13.052 -9.555 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.493 13.355 -8.257 1.00 0.00 H new ATOM 495 N CYS A 33 10.453 4.132 -10.844 1.00 0.00 N ATOM 496 CA CYS A 33 10.588 2.696 -10.632 1.00 0.00 C ATOM 497 C CYS A 33 9.452 1.936 -11.312 1.00 0.00 C ATOM 498 O CYS A 33 9.568 0.743 -11.590 1.00 0.00 O ATOM 499 CB CYS A 33 10.603 2.379 -9.135 1.00 0.00 C ATOM 500 SG CYS A 33 9.206 3.092 -8.210 1.00 0.00 S ATOM 0 H CYS A 33 9.909 4.614 -10.128 1.00 0.00 H new ATOM 0 HA CYS A 33 11.532 2.376 -11.074 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.597 1.297 -9.004 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.535 2.747 -8.706 1.00 0.00 H new ATOM 0 HG CYS A 33 8.983 4.303 -8.626 1.00 0.00 H new ATOM 505 N SER A 34 8.354 2.638 -11.576 1.00 0.00 N ATOM 506 CA SER A 34 7.195 2.030 -12.220 1.00 0.00 C ATOM 507 C SER A 34 6.574 0.963 -11.324 1.00 0.00 C ATOM 508 O SER A 34 6.240 -0.130 -11.782 1.00 0.00 O ATOM 509 CB SER A 34 7.596 1.415 -13.563 1.00 0.00 C ATOM 510 OG SER A 34 6.460 0.940 -14.265 1.00 0.00 O ATOM 0 H SER A 34 8.243 3.627 -11.354 1.00 0.00 H new ATOM 0 HA SER A 34 6.454 2.811 -12.393 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.116 2.159 -14.167 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.294 0.595 -13.397 1.00 0.00 H new ATOM 0 HG SER A 34 5.892 0.423 -13.656 1.00 0.00 H new ATOM 516 N ARG A 35 6.421 1.289 -10.045 1.00 0.00 N ATOM 517 CA ARG A 35 5.841 0.359 -9.084 1.00 0.00 C ATOM 518 C ARG A 35 4.570 0.936 -8.467 1.00 0.00 C ATOM 519 O ARG A 35 4.400 2.153 -8.398 1.00 0.00 O ATOM 520 CB ARG A 35 6.852 0.033 -7.983 1.00 0.00 C ATOM 521 CG ARG A 35 7.956 -0.911 -8.430 1.00 0.00 C ATOM 522 CD ARG A 35 8.884 -1.267 -7.279 1.00 0.00 C ATOM 523 NE ARG A 35 9.805 -2.345 -7.632 1.00 0.00 N ATOM 524 CZ ARG A 35 10.407 -3.120 -6.736 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.186 -2.937 -5.442 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.231 -4.080 -7.135 1.00 0.00 N ATOM 0 H ARG A 35 6.691 2.190 -9.650 1.00 0.00 H new ATOM 0 HA ARG A 35 5.583 -0.558 -9.614 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.301 0.960 -7.627 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.326 -0.411 -7.138 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.515 -1.821 -8.838 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.530 -0.447 -9.232 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.453 -0.385 -6.986 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.291 -1.565 -6.414 1.00 0.00 H new ATOM 0 HE ARG A 35 9.996 -2.512 -8.620 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.553 -2.200 -5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.649 -3.533 -4.756 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.403 -4.224 -8.130 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.693 -4.674 -6.447 1.00 0.00 H new ATOM 540 N ASN A 36 3.681 0.055 -8.021 1.00 0.00 N ATOM 541 CA ASN A 36 2.425 0.477 -7.412 1.00 0.00 C ATOM 542 C ASN A 36 2.659 1.018 -6.005 1.00 0.00 C ATOM 543 O ASN A 36 3.509 0.518 -5.268 1.00 0.00 O ATOM 544 CB ASN A 36 1.439 -0.692 -7.364 1.00 0.00 C ATOM 545 CG ASN A 36 0.000 -0.230 -7.238 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.728 -0.156 -8.228 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.415 0.085 -6.017 1.00 0.00 N ATOM 0 H ASN A 36 3.807 -0.956 -8.070 1.00 0.00 H new ATOM 0 HA ASN A 36 2.003 1.274 -8.024 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.547 -1.292 -8.267 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.686 -1.337 -6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.373 0.404 -5.870 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.224 0.008 -5.226 1.00 0.00 H new ATOM 554 N PHE A 37 1.898 2.044 -5.638 1.00 0.00 N ATOM 555 CA PHE A 37 2.021 2.654 -4.319 1.00 0.00 C ATOM 556 C PHE A 37 0.759 3.432 -3.959 1.00 0.00 C ATOM 557 O PHE A 37 -0.140 3.596 -4.785 1.00 0.00 O ATOM 558 CB PHE A 37 3.236 3.583 -4.275 1.00 0.00 C ATOM 559 CG PHE A 37 4.529 2.895 -4.606 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.067 1.951 -3.745 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.207 3.190 -5.778 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.257 1.317 -4.046 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.397 2.558 -6.085 1.00 0.00 C ATOM 564 CZ PHE A 37 6.923 1.620 -5.218 1.00 0.00 C ATOM 0 H PHE A 37 1.190 2.470 -6.235 1.00 0.00 H new ATOM 0 HA PHE A 37 2.155 1.856 -3.589 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.081 4.404 -4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.312 4.022 -3.280 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.550 1.708 -2.828 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.801 3.923 -6.460 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.666 0.585 -3.366 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.915 2.797 -7.002 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.853 1.125 -5.456 1.00 0.00 H new ATOM 574 N CYS A 38 0.698 3.910 -2.721 1.00 0.00 N ATOM 575 CA CYS A 38 -0.453 4.670 -2.249 1.00 0.00 C ATOM 576 C CYS A 38 -0.193 6.170 -2.349 1.00 0.00 C ATOM 577 O CYS A 38 0.947 6.621 -2.230 1.00 0.00 O ATOM 578 CB CYS A 38 -0.781 4.293 -0.803 1.00 0.00 C ATOM 579 SG CYS A 38 0.487 4.799 0.403 1.00 0.00 S ATOM 0 H CYS A 38 1.433 3.784 -2.025 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.304 4.424 -2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.732 4.748 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.915 3.213 -0.742 1.00 0.00 H new ATOM 0 HG CYS A 38 0.767 3.798 1.184 1.00 0.00 H new ATOM 584 N ILE A 39 -1.256 6.936 -2.568 1.00 0.00 N ATOM 585 CA ILE A 39 -1.143 8.385 -2.683 1.00 0.00 C ATOM 586 C ILE A 39 -0.095 8.932 -1.719 1.00 0.00 C ATOM 587 O ILE A 39 0.646 9.857 -2.050 1.00 0.00 O ATOM 588 CB ILE A 39 -2.490 9.078 -2.408 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.461 8.833 -3.564 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.283 10.570 -2.190 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.844 9.393 -3.321 1.00 0.00 C ATOM 0 H ILE A 39 -2.206 6.578 -2.669 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.837 8.598 -3.707 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.921 8.654 -1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.052 9.278 -4.471 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.538 7.760 -3.742 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.244 11.046 -1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.623 10.725 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.833 11.009 -3.081 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.478 9.182 -4.182 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.273 8.930 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.779 10.471 -3.173 1.00 0.00 H new ATOM 603 N LYS A 40 -0.039 8.353 -0.525 1.00 0.00 N ATOM 604 CA LYS A 40 0.920 8.779 0.488 1.00 0.00 C ATOM 605 C LYS A 40 2.348 8.477 0.046 1.00 0.00 C ATOM 606 O LYS A 40 3.248 9.302 0.214 1.00 0.00 O ATOM 607 CB LYS A 40 0.629 8.084 1.820 1.00 0.00 C ATOM 608 CG LYS A 40 -0.341 8.848 2.705 1.00 0.00 C ATOM 609 CD LYS A 40 -1.784 8.498 2.382 1.00 0.00 C ATOM 610 CE LYS A 40 -2.146 7.108 2.882 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.680 7.139 4.272 1.00 0.00 N ATOM 0 H LYS A 40 -0.647 7.587 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 40 0.819 9.856 0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.223 7.092 1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.566 7.943 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.136 8.622 3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.187 9.919 2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.448 9.233 2.836 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.940 8.550 1.304 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.888 6.665 2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.264 6.468 2.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.915 6.172 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.963 7.538 4.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.536 7.729 4.302 1.00 0.00 H new ATOM 625 N HIS A 41 2.550 7.292 -0.520 1.00 0.00 N ATOM 626 CA HIS A 41 3.870 6.882 -0.987 1.00 0.00 C ATOM 627 C HIS A 41 3.935 6.898 -2.512 1.00 0.00 C ATOM 628 O HIS A 41 4.822 6.291 -3.111 1.00 0.00 O ATOM 629 CB HIS A 41 4.208 5.486 -0.465 1.00 0.00 C ATOM 630 CG HIS A 41 4.238 5.396 1.029 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.781 4.298 1.727 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.676 6.276 1.960 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.934 4.507 3.022 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.477 5.700 3.191 1.00 0.00 N ATOM 0 H HIS A 41 1.817 6.598 -0.667 1.00 0.00 H new ATOM 0 HA HIS A 41 4.602 7.592 -0.602 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.475 4.776 -0.849 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.179 5.185 -0.858 1.00 0.00 H new ATOM 0 HD1 HIS A 41 3.386 3.456 1.308 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.103 7.250 1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.662 3.820 3.809 1.00 0.00 H new ATOM 642 N ARG A 42 2.989 7.595 -3.132 1.00 0.00 N ATOM 643 CA ARG A 42 2.938 7.688 -4.587 1.00 0.00 C ATOM 644 C ARG A 42 4.083 8.546 -5.117 1.00 0.00 C ATOM 645 O ARG A 42 4.590 8.313 -6.215 1.00 0.00 O ATOM 646 CB ARG A 42 1.598 8.274 -5.035 1.00 0.00 C ATOM 647 CG ARG A 42 1.649 8.934 -6.403 1.00 0.00 C ATOM 648 CD ARG A 42 1.919 7.918 -7.502 1.00 0.00 C ATOM 649 NE ARG A 42 2.658 8.502 -8.618 1.00 0.00 N ATOM 650 CZ ARG A 42 2.075 9.087 -9.659 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.753 9.165 -9.726 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.815 9.596 -10.636 1.00 0.00 N ATOM 0 H ARG A 42 2.248 8.104 -2.650 1.00 0.00 H new ATOM 0 HA ARG A 42 3.041 6.682 -4.994 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.851 7.480 -5.052 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.268 9.007 -4.299 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.704 9.441 -6.599 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.428 9.696 -6.412 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.484 7.081 -7.091 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.973 7.516 -7.865 1.00 0.00 H new ATOM 0 HE ARG A 42 3.677 8.459 -8.597 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.181 8.775 -8.977 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.309 9.615 -10.526 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.832 9.538 -10.588 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.366 10.045 -11.435 1.00 0.00 H new ATOM 666 N HIS A 43 4.485 9.539 -4.330 1.00 0.00 N ATOM 667 CA HIS A 43 5.571 10.432 -4.721 1.00 0.00 C ATOM 668 C HIS A 43 6.928 9.785 -4.458 1.00 0.00 C ATOM 669 O HIS A 43 7.132 9.101 -3.454 1.00 0.00 O ATOM 670 CB HIS A 43 5.468 11.755 -3.963 1.00 0.00 C ATOM 671 CG HIS A 43 5.945 12.936 -4.752 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.252 13.375 -4.734 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.281 13.769 -5.587 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.371 14.428 -5.522 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.190 14.688 -6.053 1.00 0.00 N ATOM 0 H HIS A 43 4.076 9.746 -3.419 1.00 0.00 H new ATOM 0 HA HIS A 43 5.482 10.626 -5.790 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.430 11.918 -3.672 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.049 11.684 -3.044 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.232 13.720 -5.840 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.280 14.983 -5.702 1.00 0.00 H new ATOM 0 HE2 HIS A 43 5.986 15.447 -6.703 1.00 0.00 H new ATOM 683 N PRO A 44 7.877 10.004 -5.379 1.00 0.00 N ATOM 684 CA PRO A 44 9.230 9.451 -5.269 1.00 0.00 C ATOM 685 C PRO A 44 10.032 10.101 -4.146 1.00 0.00 C ATOM 686 O PRO A 44 11.218 9.817 -3.971 1.00 0.00 O ATOM 687 CB PRO A 44 9.856 9.772 -6.628 1.00 0.00 C ATOM 688 CG PRO A 44 9.106 10.961 -7.120 1.00 0.00 C ATOM 689 CD PRO A 44 7.703 10.809 -6.600 1.00 0.00 C ATOM 0 HA PRO A 44 9.218 8.387 -5.031 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.920 9.987 -6.533 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.761 8.932 -7.316 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.558 11.885 -6.759 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.116 11.006 -8.209 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.248 11.775 -6.383 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.059 10.309 -7.323 1.00 0.00 H new ATOM 697 N LEU A 45 9.379 10.974 -3.388 1.00 0.00 N ATOM 698 CA LEU A 45 10.031 11.664 -2.280 1.00 0.00 C ATOM 699 C LEU A 45 9.600 11.074 -0.941 1.00 0.00 C ATOM 700 O LEU A 45 10.325 11.163 0.050 1.00 0.00 O ATOM 701 CB LEU A 45 9.704 13.158 -2.321 1.00 0.00 C ATOM 702 CG LEU A 45 10.402 13.968 -3.414 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.847 15.383 -3.467 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.906 13.992 -3.182 1.00 0.00 C ATOM 0 H LEU A 45 8.398 11.221 -3.520 1.00 0.00 H new ATOM 0 HA LEU A 45 11.108 11.531 -2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.627 13.270 -2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.961 13.592 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 45 10.210 13.488 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.356 15.944 -4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.779 15.347 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.008 15.873 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.386 14.573 -3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.118 14.447 -2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.293 12.973 -3.196 1.00 0.00 H new ATOM 716 N ASP A 46 8.417 10.470 -0.920 1.00 0.00 N ATOM 717 CA ASP A 46 7.891 9.862 0.296 1.00 0.00 C ATOM 718 C ASP A 46 8.005 8.342 0.237 1.00 0.00 C ATOM 719 O ASP A 46 7.273 7.627 0.922 1.00 0.00 O ATOM 720 CB ASP A 46 6.431 10.269 0.505 1.00 0.00 C ATOM 721 CG ASP A 46 6.294 11.683 1.033 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.022 12.572 0.544 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.457 11.901 1.934 1.00 0.00 O ATOM 0 H ASP A 46 7.804 10.388 -1.731 1.00 0.00 H new ATOM 0 HA ASP A 46 8.484 10.220 1.138 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.894 10.184 -0.440 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.960 9.577 1.203 1.00 0.00 H new ATOM 728 N HIS A 47 8.927 7.854 -0.586 1.00 0.00 N ATOM 729 CA HIS A 47 9.137 6.419 -0.735 1.00 0.00 C ATOM 730 C HIS A 47 10.508 6.130 -1.340 1.00 0.00 C ATOM 731 O HIS A 47 10.894 6.731 -2.343 1.00 0.00 O ATOM 732 CB HIS A 47 8.041 5.810 -1.611 1.00 0.00 C ATOM 733 CG HIS A 47 8.377 5.801 -3.071 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.622 6.455 -4.021 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.395 5.212 -3.741 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.161 6.269 -5.213 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.238 5.518 -5.070 1.00 0.00 N ATOM 0 H HIS A 47 9.541 8.432 -1.160 1.00 0.00 H new ATOM 0 HA HIS A 47 9.094 5.966 0.255 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.852 4.788 -1.284 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.117 6.368 -1.463 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.779 6.998 -3.833 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.184 4.613 -3.310 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.785 6.664 -6.145 1.00 0.00 H new ATOM 745 N ASP A 48 11.238 5.207 -0.724 1.00 0.00 N ATOM 746 CA ASP A 48 12.566 4.838 -1.202 1.00 0.00 C ATOM 747 C ASP A 48 12.516 4.408 -2.665 1.00 0.00 C ATOM 748 O ASP A 48 12.375 3.224 -2.971 1.00 0.00 O ATOM 749 CB ASP A 48 13.144 3.710 -0.346 1.00 0.00 C ATOM 750 CG ASP A 48 14.495 3.238 -0.847 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.327 4.096 -1.208 1.00 0.00 O ATOM 752 OD2 ASP A 48 14.719 2.010 -0.877 1.00 0.00 O ATOM 0 H ASP A 48 10.933 4.700 0.107 1.00 0.00 H new ATOM 0 HA ASP A 48 13.211 5.713 -1.120 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.241 4.053 0.684 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.449 2.871 -0.339 1.00 0.00 H new ATOM 757 N CYS A 49 12.633 5.379 -3.566 1.00 0.00 N ATOM 758 CA CYS A 49 12.600 5.102 -4.997 1.00 0.00 C ATOM 759 C CYS A 49 13.906 4.460 -5.457 1.00 0.00 C ATOM 760 O CYS A 49 14.985 4.820 -4.988 1.00 0.00 O ATOM 761 CB CYS A 49 12.350 6.392 -5.781 1.00 0.00 C ATOM 762 SG CYS A 49 11.713 6.126 -7.467 1.00 0.00 S ATOM 0 H CYS A 49 12.751 6.364 -3.330 1.00 0.00 H new ATOM 0 HA CYS A 49 11.785 4.404 -5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.640 7.008 -5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.282 6.955 -5.841 1.00 0.00 H new ATOM 0 HG CYS A 49 10.663 6.869 -7.656 1.00 0.00 H new ATOM 767 N SER A 50 13.798 3.507 -6.377 1.00 0.00 N ATOM 768 CA SER A 50 14.969 2.812 -6.898 1.00 0.00 C ATOM 769 C SER A 50 15.286 3.271 -8.318 1.00 0.00 C ATOM 770 O SER A 50 16.415 3.657 -8.620 1.00 0.00 O ATOM 771 CB SER A 50 14.741 1.299 -6.878 1.00 0.00 C ATOM 772 OG SER A 50 13.519 0.959 -7.511 1.00 0.00 O ATOM 0 H SER A 50 12.912 3.199 -6.777 1.00 0.00 H new ATOM 0 HA SER A 50 15.818 3.053 -6.259 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.567 0.797 -7.382 1.00 0.00 H new ATOM 0 HB3 SER A 50 14.732 0.943 -5.848 1.00 0.00 H new ATOM 0 HG SER A 50 13.397 -0.013 -7.487 1.00 0.00 H new ATOM 778 N GLY A 51 14.281 3.226 -9.187 1.00 0.00 N ATOM 779 CA GLY A 51 14.472 3.639 -10.565 1.00 0.00 C ATOM 780 C GLY A 51 15.720 3.041 -11.182 1.00 0.00 C ATOM 781 O GLY A 51 16.730 3.725 -11.340 1.00 0.00 O ATOM 0 H GLY A 51 13.338 2.911 -8.961 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.603 3.344 -11.153 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.534 4.726 -10.610 1.00 0.00 H new