USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 109:sc= 0.107 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.575 K(o=-3,f=-6.6) USER MOD Set 1.3: A 55 CYS SG : rot 41:sc= -0.412 USER MOD Set 1.4: A 58 CYS SG : rot -46:sc= -3.3! USER MOD Set 2.1: A 18 CYS SG : rot -173:sc= -2.45! USER MOD Set 2.2: A 21 CYS SG : rot -45:sc= 0.956 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.37! C(o=-7!,f=-15!) USER MOD Set 2.4: A 44 CYS SG : rot 70:sc= -1.13 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.6 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0345 K(o=-0.034,f=-0.61) USER MOD Single : A 37 ASN : amide:sc= -2.53! C(o=-2.5!,f=-2.6!) USER MOD Single : A 43 SER OG : rot -23:sc= 0.493! USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-3.4) USER MOD Single : A 54 SER OG : rot 180:sc= -0.253 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.853 -15.403 0.624 1.00 0.00 N ATOM 144 CA GLY A 13 1.739 -15.123 1.512 1.00 0.00 C ATOM 145 C GLY A 13 2.036 -15.502 2.949 1.00 0.00 C ATOM 146 O GLY A 13 1.178 -16.047 3.644 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.496 -14.062 1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.859 -15.668 1.170 1.00 0.00 H new ATOM 150 N SER A 14 3.253 -15.213 3.397 1.00 0.00 N ATOM 151 CA SER A 14 3.663 -15.531 4.760 1.00 0.00 C ATOM 152 C SER A 14 3.334 -14.382 5.708 1.00 0.00 C ATOM 153 O SER A 14 4.047 -13.381 5.759 1.00 0.00 O ATOM 154 CB SER A 14 5.162 -15.834 4.807 1.00 0.00 C ATOM 155 OG SER A 14 5.522 -16.434 6.040 1.00 0.00 O ATOM 0 H SER A 14 3.973 -14.759 2.836 1.00 0.00 H new ATOM 0 HA SER A 14 3.111 -16.414 5.083 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.428 -16.498 3.984 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.727 -14.912 4.669 1.00 0.00 H new ATOM 0 HG SER A 14 6.484 -16.620 6.045 1.00 0.00 H new ATOM 161 N GLY A 15 2.247 -14.535 6.459 1.00 0.00 N ATOM 162 CA GLY A 15 1.841 -13.503 7.395 1.00 0.00 C ATOM 163 C GLY A 15 2.156 -12.108 6.893 1.00 0.00 C ATOM 164 O GLY A 15 2.761 -11.306 7.606 1.00 0.00 O ATOM 0 H GLY A 15 1.641 -15.355 6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.770 -13.586 7.580 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.343 -13.664 8.349 1.00 0.00 H new ATOM 168 N LEU A 16 1.747 -11.818 5.663 1.00 0.00 N ATOM 169 CA LEU A 16 1.991 -10.509 5.065 1.00 0.00 C ATOM 170 C LEU A 16 0.679 -9.770 4.820 1.00 0.00 C ATOM 171 O LEU A 16 0.678 -8.613 4.401 1.00 0.00 O ATOM 172 CB LEU A 16 2.757 -10.662 3.750 1.00 0.00 C ATOM 173 CG LEU A 16 2.390 -11.877 2.897 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.888 -11.928 2.660 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.140 -11.845 1.573 1.00 0.00 C ATOM 0 H LEU A 16 1.245 -12.470 5.060 1.00 0.00 H new ATOM 0 HA LEU A 16 2.592 -9.924 5.762 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.599 -9.763 3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.822 -10.711 3.977 1.00 0.00 H new ATOM 0 HG LEU A 16 2.683 -12.778 3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.645 -12.799 2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.371 -11.998 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.570 -11.023 2.142 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.867 -12.717 0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.878 -10.938 1.028 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.213 -11.857 1.762 1.00 0.00 H new ATOM 187 N GLU A 17 -0.434 -10.446 5.086 1.00 0.00 N ATOM 188 CA GLU A 17 -1.752 -9.852 4.894 1.00 0.00 C ATOM 189 C GLU A 17 -1.741 -8.373 5.270 1.00 0.00 C ATOM 190 O GLU A 17 -1.119 -7.975 6.255 1.00 0.00 O ATOM 191 CB GLU A 17 -2.796 -10.595 5.730 1.00 0.00 C ATOM 192 CG GLU A 17 -2.492 -10.602 7.219 1.00 0.00 C ATOM 193 CD GLU A 17 -3.426 -11.505 8.001 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.657 -11.349 7.858 1.00 0.00 O ATOM 195 OE2 GLU A 17 -2.927 -12.365 8.755 1.00 0.00 O ATOM 0 H GLU A 17 -0.450 -11.404 5.435 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.013 -9.939 3.839 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.771 -10.136 5.569 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.866 -11.624 5.377 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.463 -10.928 7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.567 -9.586 7.606 1.00 0.00 H new ATOM 202 N CYS A 18 -2.435 -7.563 4.477 1.00 0.00 N ATOM 203 CA CYS A 18 -2.506 -6.128 4.724 1.00 0.00 C ATOM 204 C CYS A 18 -2.983 -5.843 6.145 1.00 0.00 C ATOM 205 O CYS A 18 -4.009 -6.353 6.596 1.00 0.00 O ATOM 206 CB CYS A 18 -3.445 -5.462 3.716 1.00 0.00 C ATOM 207 SG CYS A 18 -4.111 -3.859 4.267 1.00 0.00 S ATOM 0 H CYS A 18 -2.956 -7.876 3.658 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.504 -5.714 4.606 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.910 -5.318 2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.276 -6.137 3.509 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.007 -3.447 3.420 1.00 0.00 H new ATOM 212 N PRO A 19 -2.221 -5.009 6.869 1.00 0.00 N ATOM 213 CA PRO A 19 -2.546 -4.637 8.249 1.00 0.00 C ATOM 214 C PRO A 19 -3.778 -3.742 8.333 1.00 0.00 C ATOM 215 O PRO A 19 -4.519 -3.779 9.316 1.00 0.00 O ATOM 216 CB PRO A 19 -1.301 -3.877 8.714 1.00 0.00 C ATOM 217 CG PRO A 19 -0.692 -3.347 7.462 1.00 0.00 C ATOM 218 CD PRO A 19 -0.985 -4.365 6.395 1.00 0.00 C ATOM 0 HA PRO A 19 -2.784 -5.507 8.860 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.562 -3.071 9.399 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.611 -4.534 9.243 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.116 -2.377 7.202 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.382 -3.204 7.581 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.124 -3.897 5.420 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.172 -5.083 6.291 1.00 0.00 H new ATOM 226 N VAL A 20 -3.992 -2.938 7.296 1.00 0.00 N ATOM 227 CA VAL A 20 -5.136 -2.035 7.252 1.00 0.00 C ATOM 228 C VAL A 20 -6.441 -2.789 7.482 1.00 0.00 C ATOM 229 O VAL A 20 -7.242 -2.418 8.341 1.00 0.00 O ATOM 230 CB VAL A 20 -5.215 -1.294 5.904 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.173 -0.116 5.997 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.832 -0.834 5.468 1.00 0.00 C ATOM 0 H VAL A 20 -3.388 -2.894 6.475 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.995 -1.307 8.051 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.598 -1.984 5.152 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.216 0.395 5.035 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.167 -0.476 6.261 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.823 0.578 6.761 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.906 -0.312 4.514 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.419 -0.160 6.219 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.178 -1.699 5.359 1.00 0.00 H new ATOM 242 N CYS A 21 -6.649 -3.850 6.710 1.00 0.00 N ATOM 243 CA CYS A 21 -7.856 -4.658 6.829 1.00 0.00 C ATOM 244 C CYS A 21 -7.556 -5.988 7.514 1.00 0.00 C ATOM 245 O CYS A 21 -8.454 -6.644 8.042 1.00 0.00 O ATOM 246 CB CYS A 21 -8.464 -4.910 5.447 1.00 0.00 C ATOM 247 SG CYS A 21 -7.264 -5.472 4.198 1.00 0.00 S ATOM 0 H CYS A 21 -5.996 -4.170 5.995 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.572 -4.108 7.440 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.253 -5.657 5.540 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.934 -3.992 5.096 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.187 -4.747 4.273 1.00 0.00 H new ATOM 252 N LYS A 22 -6.287 -6.380 7.503 1.00 0.00 N ATOM 253 CA LYS A 22 -5.866 -7.630 8.124 1.00 0.00 C ATOM 254 C LYS A 22 -6.508 -8.826 7.429 1.00 0.00 C ATOM 255 O LYS A 22 -6.919 -9.786 8.080 1.00 0.00 O ATOM 256 CB LYS A 22 -6.231 -7.633 9.610 1.00 0.00 C ATOM 257 CG LYS A 22 -5.738 -6.409 10.361 1.00 0.00 C ATOM 258 CD LYS A 22 -4.357 -6.637 10.953 1.00 0.00 C ATOM 259 CE LYS A 22 -3.814 -5.373 11.603 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.866 -5.682 12.709 1.00 0.00 N ATOM 0 H LYS A 22 -5.531 -5.849 7.070 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.784 -7.711 8.022 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.315 -7.697 9.709 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.815 -8.526 10.076 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.709 -5.554 9.686 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.440 -6.162 11.157 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.404 -7.436 11.693 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.674 -6.967 10.170 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.310 -4.766 10.851 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.642 -4.779 11.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.518 -4.795 13.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.354 -6.240 13.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.063 -6.227 12.336 1.00 0.00 H new ATOM 274 N GLU A 23 -6.588 -8.762 6.103 1.00 0.00 N ATOM 275 CA GLU A 23 -7.179 -9.841 5.321 1.00 0.00 C ATOM 276 C GLU A 23 -6.097 -10.701 4.676 1.00 0.00 C ATOM 277 O GLU A 23 -5.704 -11.734 5.218 1.00 0.00 O ATOM 278 CB GLU A 23 -8.104 -9.272 4.244 1.00 0.00 C ATOM 279 CG GLU A 23 -9.353 -8.609 4.801 1.00 0.00 C ATOM 280 CD GLU A 23 -10.515 -9.574 4.935 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.601 -10.257 5.978 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.338 -9.648 3.999 1.00 0.00 O ATOM 0 H GLU A 23 -6.251 -7.975 5.549 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.762 -10.468 5.996 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.551 -8.544 3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.400 -10.076 3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.127 -8.180 5.777 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.643 -7.785 4.150 1.00 0.00 H new ATOM 289 N ASP A 24 -5.620 -10.268 3.514 1.00 0.00 N ATOM 290 CA ASP A 24 -4.583 -10.997 2.793 1.00 0.00 C ATOM 291 C ASP A 24 -4.277 -10.329 1.456 1.00 0.00 C ATOM 292 O ASP A 24 -4.989 -9.420 1.029 1.00 0.00 O ATOM 293 CB ASP A 24 -5.014 -12.447 2.565 1.00 0.00 C ATOM 294 CG ASP A 24 -6.381 -12.550 1.918 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.355 -12.032 2.503 1.00 0.00 O ATOM 296 OD2 ASP A 24 -6.477 -13.150 0.826 1.00 0.00 O ATOM 0 H ASP A 24 -5.935 -9.415 3.051 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.678 -10.985 3.400 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.278 -12.947 1.935 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.026 -12.974 3.519 1.00 0.00 H new ATOM 301 N TYR A 25 -3.214 -10.784 0.803 1.00 0.00 N ATOM 302 CA TYR A 25 -2.812 -10.227 -0.483 1.00 0.00 C ATOM 303 C TYR A 25 -3.259 -11.128 -1.631 1.00 0.00 C ATOM 304 O TYR A 25 -3.961 -12.117 -1.421 1.00 0.00 O ATOM 305 CB TYR A 25 -1.295 -10.038 -0.529 1.00 0.00 C ATOM 306 CG TYR A 25 -0.800 -8.898 0.332 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.471 -7.681 0.360 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.338 -9.036 1.116 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.023 -6.636 1.144 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.793 -7.997 1.904 1.00 0.00 C ATOM 311 CZ TYR A 25 0.109 -6.799 1.915 1.00 0.00 C ATOM 312 OH TYR A 25 0.560 -5.761 2.698 1.00 0.00 O ATOM 0 H TYR A 25 -2.615 -11.537 1.143 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.296 -9.257 -0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.812 -10.961 -0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.990 -9.862 -1.561 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.358 -7.550 -0.242 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.877 -9.972 1.109 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.556 -5.697 1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.679 -8.122 2.508 1.00 0.00 H new ATOM 0 HH TYR A 25 1.210 -6.100 3.349 1.00 0.00 H new ATOM 322 N ALA A 26 -2.845 -10.779 -2.844 1.00 0.00 N ATOM 323 CA ALA A 26 -3.199 -11.556 -4.025 1.00 0.00 C ATOM 324 C ALA A 26 -2.361 -11.138 -5.229 1.00 0.00 C ATOM 325 O ALA A 26 -2.218 -9.949 -5.517 1.00 0.00 O ATOM 326 CB ALA A 26 -4.681 -11.403 -4.333 1.00 0.00 C ATOM 0 H ALA A 26 -2.264 -9.963 -3.035 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.989 -12.605 -3.815 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.931 -11.989 -5.218 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.267 -11.758 -3.485 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.908 -10.353 -4.517 1.00 0.00 H new ATOM 332 N LEU A 27 -1.808 -12.123 -5.929 1.00 0.00 N ATOM 333 CA LEU A 27 -0.983 -11.858 -7.102 1.00 0.00 C ATOM 334 C LEU A 27 -1.544 -10.692 -7.911 1.00 0.00 C ATOM 335 O LEU A 27 -0.821 -9.761 -8.262 1.00 0.00 O ATOM 336 CB LEU A 27 -0.894 -13.107 -7.981 1.00 0.00 C ATOM 337 CG LEU A 27 -0.193 -14.316 -7.359 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.426 -15.559 -8.203 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.297 -14.047 -7.204 1.00 0.00 C ATOM 0 H LEU A 27 -1.916 -13.112 -5.704 1.00 0.00 H new ATOM 0 HA LEU A 27 0.016 -11.591 -6.759 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.905 -13.403 -8.261 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.372 -12.843 -8.901 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.616 -14.488 -6.369 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.080 -16.409 -7.746 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.495 -15.762 -8.264 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.030 -15.398 -9.206 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.780 -14.918 -6.760 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.735 -13.849 -8.182 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.445 -13.181 -6.558 1.00 0.00 H new ATOM 351 N GLY A 28 -2.840 -10.751 -8.202 1.00 0.00 N ATOM 352 CA GLY A 28 -3.477 -9.693 -8.965 1.00 0.00 C ATOM 353 C GLY A 28 -3.698 -8.438 -8.144 1.00 0.00 C ATOM 354 O GLY A 28 -3.736 -7.334 -8.686 1.00 0.00 O ATOM 0 H GLY A 28 -3.460 -11.512 -7.923 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.861 -9.453 -9.831 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.435 -10.049 -9.344 1.00 0.00 H new ATOM 358 N GLU A 29 -3.846 -8.608 -6.834 1.00 0.00 N ATOM 359 CA GLU A 29 -4.067 -7.479 -5.938 1.00 0.00 C ATOM 360 C GLU A 29 -2.845 -6.566 -5.902 1.00 0.00 C ATOM 361 O GLU A 29 -1.757 -6.983 -5.508 1.00 0.00 O ATOM 362 CB GLU A 29 -4.389 -7.975 -4.527 1.00 0.00 C ATOM 363 CG GLU A 29 -5.851 -8.337 -4.328 1.00 0.00 C ATOM 364 CD GLU A 29 -6.099 -9.067 -3.022 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.308 -8.872 -2.075 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.082 -9.834 -2.947 1.00 0.00 O ATOM 0 H GLU A 29 -3.817 -9.516 -6.370 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.915 -6.908 -6.317 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.774 -8.848 -4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.113 -7.204 -3.808 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.453 -7.429 -4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.183 -8.961 -5.158 1.00 0.00 H new ATOM 373 N SER A 30 -3.035 -5.317 -6.317 1.00 0.00 N ATOM 374 CA SER A 30 -1.948 -4.345 -6.337 1.00 0.00 C ATOM 375 C SER A 30 -1.510 -3.991 -4.919 1.00 0.00 C ATOM 376 O SER A 30 -2.206 -3.269 -4.205 1.00 0.00 O ATOM 377 CB SER A 30 -2.380 -3.080 -7.081 1.00 0.00 C ATOM 378 OG SER A 30 -1.277 -2.220 -7.308 1.00 0.00 O ATOM 0 H SER A 30 -3.931 -4.955 -6.644 1.00 0.00 H new ATOM 0 HA SER A 30 -1.102 -4.793 -6.859 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.835 -3.352 -8.033 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.141 -2.556 -6.502 1.00 0.00 H new ATOM 0 HG SER A 30 -1.579 -1.420 -7.786 1.00 0.00 H new ATOM 384 N VAL A 31 -0.352 -4.504 -4.518 1.00 0.00 N ATOM 385 CA VAL A 31 0.181 -4.242 -3.186 1.00 0.00 C ATOM 386 C VAL A 31 1.278 -3.185 -3.232 1.00 0.00 C ATOM 387 O VAL A 31 1.978 -3.044 -4.235 1.00 0.00 O ATOM 388 CB VAL A 31 0.744 -5.524 -2.544 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.328 -6.225 -1.723 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.302 -6.453 -3.611 1.00 0.00 C ATOM 0 H VAL A 31 0.236 -5.104 -5.097 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.647 -3.876 -2.580 1.00 0.00 H new ATOM 0 HB VAL A 31 1.558 -5.247 -1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.088 -7.128 -1.277 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.676 -5.558 -0.934 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.165 -6.491 -2.369 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.696 -7.354 -3.140 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.509 -6.725 -4.308 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.102 -5.947 -4.152 1.00 0.00 H new ATOM 400 N ARG A 32 1.425 -2.444 -2.138 1.00 0.00 N ATOM 401 CA ARG A 32 2.438 -1.399 -2.053 1.00 0.00 C ATOM 402 C ARG A 32 3.351 -1.623 -0.851 1.00 0.00 C ATOM 403 O ARG A 32 2.884 -1.924 0.247 1.00 0.00 O ATOM 404 CB ARG A 32 1.775 -0.024 -1.953 1.00 0.00 C ATOM 405 CG ARG A 32 2.597 0.994 -1.180 1.00 0.00 C ATOM 406 CD ARG A 32 2.394 2.401 -1.722 1.00 0.00 C ATOM 407 NE ARG A 32 3.215 3.382 -1.018 1.00 0.00 N ATOM 408 CZ ARG A 32 3.551 4.561 -1.528 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.138 4.905 -2.740 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.301 5.401 -0.826 1.00 0.00 N ATOM 0 H ARG A 32 0.855 -2.548 -1.298 1.00 0.00 H new ATOM 0 HA ARG A 32 3.042 -1.439 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.593 0.356 -2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.803 -0.133 -1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.318 0.965 -0.127 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.653 0.730 -1.237 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.638 2.419 -2.784 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.343 2.676 -1.632 1.00 0.00 H new ATOM 0 HE ARG A 32 3.549 3.149 -0.083 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.561 4.263 -3.283 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.398 5.811 -3.129 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.621 5.141 0.107 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.558 6.306 -1.220 1.00 0.00 H new ATOM 424 N GLN A 33 4.654 -1.475 -1.069 1.00 0.00 N ATOM 425 CA GLN A 33 5.632 -1.663 -0.004 1.00 0.00 C ATOM 426 C GLN A 33 6.116 -0.320 0.534 1.00 0.00 C ATOM 427 O GLN A 33 6.323 0.626 -0.226 1.00 0.00 O ATOM 428 CB GLN A 33 6.820 -2.480 -0.513 1.00 0.00 C ATOM 429 CG GLN A 33 7.764 -2.933 0.590 1.00 0.00 C ATOM 430 CD GLN A 33 8.377 -4.291 0.313 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.457 -4.726 -0.836 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.813 -4.970 1.367 1.00 0.00 N ATOM 0 H GLN A 33 5.056 -1.226 -1.973 1.00 0.00 H new ATOM 0 HA GLN A 33 5.148 -2.206 0.808 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.447 -3.356 -1.043 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.378 -1.884 -1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.559 -2.197 0.707 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.222 -2.969 1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.727 -4.571 2.302 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.234 -5.890 1.242 1.00 0.00 H new ATOM 441 N LEU A 34 6.293 -0.245 1.848 1.00 0.00 N ATOM 442 CA LEU A 34 6.752 0.983 2.489 1.00 0.00 C ATOM 443 C LEU A 34 8.251 0.926 2.763 1.00 0.00 C ATOM 444 O LEU A 34 8.862 -0.143 2.793 1.00 0.00 O ATOM 445 CB LEU A 34 5.991 1.215 3.795 1.00 0.00 C ATOM 446 CG LEU A 34 4.588 1.808 3.659 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.062 2.250 5.015 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.594 2.973 2.681 1.00 0.00 C ATOM 0 H LEU A 34 6.126 -1.019 2.491 1.00 0.00 H new ATOM 0 HA LEU A 34 6.557 1.813 1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.912 0.263 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.584 1.878 4.425 1.00 0.00 H new ATOM 0 HG LEU A 34 3.924 1.036 3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.063 2.669 4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.020 1.392 5.686 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.726 3.006 5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.587 3.383 2.597 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.272 3.747 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.927 2.625 1.703 1.00 0.00 H new ATOM 460 N PRO A 35 8.861 2.103 2.970 1.00 0.00 N ATOM 461 CA PRO A 35 10.296 2.213 3.249 1.00 0.00 C ATOM 462 C PRO A 35 10.662 1.670 4.625 1.00 0.00 C ATOM 463 O PRO A 35 11.807 1.785 5.065 1.00 0.00 O ATOM 464 CB PRO A 35 10.555 3.720 3.182 1.00 0.00 C ATOM 465 CG PRO A 35 9.241 4.345 3.501 1.00 0.00 C ATOM 466 CD PRO A 35 8.195 3.416 2.949 1.00 0.00 C ATOM 0 HA PRO A 35 10.894 1.632 2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.321 4.022 3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.906 4.018 2.194 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.121 4.473 4.577 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.160 5.335 3.051 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.292 3.419 3.560 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.898 3.700 1.939 1.00 0.00 H new ATOM 474 N CYS A 36 9.684 1.078 5.302 1.00 0.00 N ATOM 475 CA CYS A 36 9.903 0.516 6.630 1.00 0.00 C ATOM 476 C CYS A 36 9.739 -1.001 6.613 1.00 0.00 C ATOM 477 O CYS A 36 9.612 -1.633 7.660 1.00 0.00 O ATOM 478 CB CYS A 36 8.930 1.134 7.635 1.00 0.00 C ATOM 479 SG CYS A 36 7.209 1.224 7.044 1.00 0.00 S ATOM 0 H CYS A 36 8.731 0.975 4.953 1.00 0.00 H new ATOM 0 HA CYS A 36 10.924 0.750 6.932 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.957 0.551 8.556 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.271 2.139 7.884 1.00 0.00 H new ATOM 0 HG CYS A 36 6.484 0.356 7.685 1.00 0.00 H new ATOM 484 N ASN A 37 9.744 -1.578 5.415 1.00 0.00 N ATOM 485 CA ASN A 37 9.596 -3.020 5.261 1.00 0.00 C ATOM 486 C ASN A 37 8.171 -3.458 5.585 1.00 0.00 C ATOM 487 O ASN A 37 7.949 -4.549 6.111 1.00 0.00 O ATOM 488 CB ASN A 37 10.585 -3.755 6.167 1.00 0.00 C ATOM 489 CG ASN A 37 11.856 -2.961 6.400 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.739 -2.915 5.543 1.00 0.00 O ATOM 491 ND2 ASN A 37 11.954 -2.330 7.564 1.00 0.00 N ATOM 0 H ASN A 37 9.849 -1.069 4.538 1.00 0.00 H new ATOM 0 HA ASN A 37 9.808 -3.273 4.222 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.110 -3.964 7.125 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.837 -4.717 5.720 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.786 -1.779 7.777 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.198 -2.396 8.245 1.00 0.00 H new ATOM 498 N HIS A 38 7.207 -2.600 5.266 1.00 0.00 N ATOM 499 CA HIS A 38 5.802 -2.898 5.522 1.00 0.00 C ATOM 500 C HIS A 38 4.973 -2.738 4.252 1.00 0.00 C ATOM 501 O HIS A 38 4.987 -1.683 3.617 1.00 0.00 O ATOM 502 CB HIS A 38 5.256 -1.984 6.620 1.00 0.00 C ATOM 503 CG HIS A 38 5.777 -2.312 7.985 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.206 -1.352 8.878 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.936 -3.502 8.611 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.607 -1.937 9.992 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.453 -3.242 9.856 1.00 0.00 N ATOM 0 H HIS A 38 7.373 -1.693 4.830 1.00 0.00 H new ATOM 0 HA HIS A 38 5.731 -3.934 5.854 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.510 -0.951 6.381 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.168 -2.051 6.629 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.700 -4.475 8.206 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.995 -1.434 10.866 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.681 -3.943 10.561 1.00 0.00 H new ATOM 515 N LEU A 39 4.251 -3.792 3.886 1.00 0.00 N ATOM 516 CA LEU A 39 3.415 -3.769 2.690 1.00 0.00 C ATOM 517 C LEU A 39 1.967 -3.446 3.044 1.00 0.00 C ATOM 518 O LEU A 39 1.530 -3.664 4.174 1.00 0.00 O ATOM 519 CB LEU A 39 3.488 -5.115 1.967 1.00 0.00 C ATOM 520 CG LEU A 39 4.695 -5.322 1.052 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.056 -6.796 0.970 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.414 -4.762 -0.335 1.00 0.00 C ATOM 0 H LEU A 39 4.228 -4.673 4.400 1.00 0.00 H new ATOM 0 HA LEU A 39 3.790 -2.988 2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.485 -5.907 2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.582 -5.235 1.373 1.00 0.00 H new ATOM 0 HG LEU A 39 5.544 -4.784 1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.917 -6.924 0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.300 -7.167 1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.210 -7.356 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.284 -4.918 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.552 -5.272 -0.765 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.205 -3.695 -0.261 1.00 0.00 H new ATOM 534 N PHE A 40 1.227 -2.926 2.070 1.00 0.00 N ATOM 535 CA PHE A 40 -0.173 -2.574 2.278 1.00 0.00 C ATOM 536 C PHE A 40 -0.926 -2.533 0.952 1.00 0.00 C ATOM 537 O PHE A 40 -0.374 -2.141 -0.077 1.00 0.00 O ATOM 538 CB PHE A 40 -0.281 -1.219 2.981 1.00 0.00 C ATOM 539 CG PHE A 40 0.564 -1.117 4.219 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.938 -0.969 4.126 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.017 -1.169 5.476 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.717 -0.876 5.264 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.757 -1.076 6.618 1.00 0.00 C ATOM 544 CZ PHE A 40 2.126 -0.928 6.511 1.00 0.00 C ATOM 0 H PHE A 40 1.573 -2.739 1.129 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.625 -3.340 2.909 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.012 -0.433 2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.323 -1.038 3.246 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.406 -0.926 3.154 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.087 -1.284 5.565 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.788 -0.763 5.178 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.292 -1.119 7.592 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.733 -0.853 7.401 1.00 0.00 H new ATOM 554 N HIS A 41 -2.191 -2.942 0.984 1.00 0.00 N ATOM 555 CA HIS A 41 -3.021 -2.952 -0.215 1.00 0.00 C ATOM 556 C HIS A 41 -2.992 -1.593 -0.908 1.00 0.00 C ATOM 557 O HIS A 41 -3.126 -0.553 -0.262 1.00 0.00 O ATOM 558 CB HIS A 41 -4.461 -3.326 0.139 1.00 0.00 C ATOM 559 CG HIS A 41 -4.649 -4.785 0.419 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.345 -5.259 1.511 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.228 -5.878 -0.260 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.344 -6.580 1.492 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.673 -6.981 0.427 1.00 0.00 N ATOM 0 H HIS A 41 -2.663 -3.270 1.827 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.617 -3.698 -0.900 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.772 -2.754 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.116 -3.035 -0.682 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.650 -5.882 -1.172 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.812 -7.223 2.223 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.512 -7.952 0.159 1.00 0.00 H new ATOM 571 N ASP A 42 -2.815 -1.609 -2.225 1.00 0.00 N ATOM 572 CA ASP A 42 -2.769 -0.378 -3.005 1.00 0.00 C ATOM 573 C ASP A 42 -4.062 0.415 -2.847 1.00 0.00 C ATOM 574 O ASP A 42 -4.156 1.561 -3.284 1.00 0.00 O ATOM 575 CB ASP A 42 -2.528 -0.695 -4.482 1.00 0.00 C ATOM 576 CG ASP A 42 -2.592 0.542 -5.357 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.626 1.333 -5.337 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.608 0.719 -6.060 1.00 0.00 O ATOM 0 H ASP A 42 -2.701 -2.461 -2.774 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.944 0.229 -2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.552 -1.166 -4.595 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.271 -1.416 -4.822 1.00 0.00 H new ATOM 583 N SER A 43 -5.057 -0.204 -2.219 1.00 0.00 N ATOM 584 CA SER A 43 -6.347 0.442 -2.007 1.00 0.00 C ATOM 585 C SER A 43 -6.552 0.776 -0.532 1.00 0.00 C ATOM 586 O SER A 43 -7.518 1.444 -0.163 1.00 0.00 O ATOM 587 CB SER A 43 -7.480 -0.460 -2.500 1.00 0.00 C ATOM 588 OG SER A 43 -8.746 0.077 -2.155 1.00 0.00 O ATOM 0 H SER A 43 -4.994 -1.152 -1.848 1.00 0.00 H new ATOM 0 HA SER A 43 -6.358 1.371 -2.577 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.413 -0.575 -3.582 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.373 -1.454 -2.066 1.00 0.00 H new ATOM 0 HG SER A 43 -8.648 0.678 -1.387 1.00 0.00 H new ATOM 594 N CYS A 44 -5.635 0.306 0.307 1.00 0.00 N ATOM 595 CA CYS A 44 -5.713 0.552 1.742 1.00 0.00 C ATOM 596 C CYS A 44 -4.700 1.611 2.167 1.00 0.00 C ATOM 597 O CYS A 44 -4.957 2.400 3.077 1.00 0.00 O ATOM 598 CB CYS A 44 -5.469 -0.744 2.517 1.00 0.00 C ATOM 599 SG CYS A 44 -6.819 -1.959 2.379 1.00 0.00 S ATOM 0 H CYS A 44 -4.829 -0.248 0.018 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.714 0.919 1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.546 -1.200 2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.318 -0.503 3.569 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.847 -2.441 1.172 1.00 0.00 H new ATOM 604 N ILE A 45 -3.549 1.621 1.504 1.00 0.00 N ATOM 605 CA ILE A 45 -2.498 2.584 1.812 1.00 0.00 C ATOM 606 C ILE A 45 -2.689 3.877 1.027 1.00 0.00 C ATOM 607 O ILE A 45 -2.583 4.972 1.579 1.00 0.00 O ATOM 608 CB ILE A 45 -1.102 2.011 1.504 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.063 2.602 2.459 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.722 2.292 0.058 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.427 2.449 3.919 1.00 0.00 C ATOM 0 H ILE A 45 -3.320 0.973 0.750 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.568 2.796 2.879 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.128 0.931 1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.898 2.120 2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.065 3.661 2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.267 1.881 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.451 1.828 -0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.709 3.369 -0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.355 2.891 4.537 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.373 2.955 4.113 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.526 1.391 4.160 1.00 0.00 H new ATOM 623 N VAL A 46 -2.974 3.742 -0.264 1.00 0.00 N ATOM 624 CA VAL A 46 -3.184 4.900 -1.126 1.00 0.00 C ATOM 625 C VAL A 46 -4.030 5.958 -0.428 1.00 0.00 C ATOM 626 O VAL A 46 -3.619 7.106 -0.260 1.00 0.00 O ATOM 627 CB VAL A 46 -3.868 4.500 -2.447 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.766 5.622 -2.944 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.828 4.133 -3.495 1.00 0.00 C ATOM 0 H VAL A 46 -3.065 2.843 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.200 5.313 -1.346 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.490 3.624 -2.264 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.241 5.321 -3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.533 5.832 -2.198 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.169 6.518 -3.112 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.329 3.853 -4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.178 4.989 -3.678 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.231 3.294 -3.137 1.00 0.00 H new ATOM 639 N PRO A 47 -5.242 5.565 -0.009 1.00 0.00 N ATOM 640 CA PRO A 47 -6.173 6.465 0.679 1.00 0.00 C ATOM 641 C PRO A 47 -5.698 6.827 2.082 1.00 0.00 C ATOM 642 O PRO A 47 -6.202 7.769 2.693 1.00 0.00 O ATOM 643 CB PRO A 47 -7.468 5.652 0.746 1.00 0.00 C ATOM 644 CG PRO A 47 -7.026 4.230 0.692 1.00 0.00 C ATOM 645 CD PRO A 47 -5.798 4.211 -0.175 1.00 0.00 C ATOM 0 HA PRO A 47 -6.278 7.418 0.160 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.019 5.861 1.663 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.130 5.893 -0.086 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.805 3.852 1.690 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.807 3.594 0.276 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.092 3.445 0.145 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.044 4.003 -1.216 1.00 0.00 H new ATOM 653 N TRP A 48 -4.727 6.074 2.585 1.00 0.00 N ATOM 654 CA TRP A 48 -4.184 6.317 3.917 1.00 0.00 C ATOM 655 C TRP A 48 -3.120 7.409 3.880 1.00 0.00 C ATOM 656 O TRP A 48 -3.254 8.442 4.538 1.00 0.00 O ATOM 657 CB TRP A 48 -3.591 5.029 4.491 1.00 0.00 C ATOM 658 CG TRP A 48 -2.970 5.213 5.843 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.643 5.380 6.119 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.650 5.245 7.102 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.458 5.514 7.474 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.674 5.436 8.099 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.990 5.134 7.484 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.996 5.517 9.451 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.309 5.214 8.826 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.316 5.404 9.797 1.00 0.00 C ATOM 0 H TRP A 48 -4.299 5.290 2.091 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.999 6.651 4.559 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.375 4.275 4.559 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.838 4.645 3.802 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.855 5.403 5.381 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.560 5.650 7.939 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.762 4.988 6.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.232 5.664 10.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.341 5.129 9.132 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.598 5.462 10.838 1.00 0.00 H new ATOM 677 N LEU A 49 -2.065 7.175 3.109 1.00 0.00 N ATOM 678 CA LEU A 49 -0.977 8.139 2.986 1.00 0.00 C ATOM 679 C LEU A 49 -1.504 9.501 2.545 1.00 0.00 C ATOM 680 O LEU A 49 -0.950 10.538 2.906 1.00 0.00 O ATOM 681 CB LEU A 49 0.067 7.636 1.988 1.00 0.00 C ATOM 682 CG LEU A 49 0.454 6.162 2.107 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.486 5.794 1.053 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.982 5.860 3.502 1.00 0.00 C ATOM 0 H LEU A 49 -1.939 6.325 2.559 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.510 8.250 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.309 7.812 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.969 8.238 2.102 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.437 5.558 1.939 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.749 4.741 1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.072 5.971 0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.378 6.405 1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.253 4.806 3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.861 6.473 3.699 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.211 6.084 4.239 1.00 0.00 H new ATOM 696 N GLU A 50 -2.580 9.489 1.764 1.00 0.00 N ATOM 697 CA GLU A 50 -3.182 10.723 1.275 1.00 0.00 C ATOM 698 C GLU A 50 -3.904 11.459 2.400 1.00 0.00 C ATOM 699 O GLU A 50 -4.522 12.500 2.178 1.00 0.00 O ATOM 700 CB GLU A 50 -4.160 10.424 0.137 1.00 0.00 C ATOM 701 CG GLU A 50 -3.482 9.978 -1.148 1.00 0.00 C ATOM 702 CD GLU A 50 -2.628 11.069 -1.765 1.00 0.00 C ATOM 703 OE1 GLU A 50 -3.169 11.872 -2.553 1.00 0.00 O ATOM 704 OE2 GLU A 50 -1.418 11.118 -1.459 1.00 0.00 O ATOM 0 H GLU A 50 -3.052 8.639 1.457 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.383 11.362 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.854 9.648 0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.752 11.316 -0.066 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.860 9.107 -0.943 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.241 9.666 -1.866 1.00 0.00 H new ATOM 711 N GLN A 51 -3.821 10.910 3.607 1.00 0.00 N ATOM 712 CA GLN A 51 -4.467 11.513 4.767 1.00 0.00 C ATOM 713 C GLN A 51 -3.490 11.637 5.931 1.00 0.00 C ATOM 714 O GLN A 51 -3.490 12.636 6.651 1.00 0.00 O ATOM 715 CB GLN A 51 -5.680 10.683 5.191 1.00 0.00 C ATOM 716 CG GLN A 51 -6.930 10.972 4.375 1.00 0.00 C ATOM 717 CD GLN A 51 -8.205 10.760 5.166 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.527 9.638 5.557 1.00 0.00 O ATOM 719 NE2 GLN A 51 -8.939 11.840 5.407 1.00 0.00 N ATOM 0 H GLN A 51 -3.313 10.049 3.808 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.799 12.513 4.487 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.435 9.625 5.102 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.891 10.874 6.243 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.896 12.001 4.017 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.942 10.329 3.495 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.634 12.751 5.064 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.808 11.759 5.935 1.00 0.00 H new ATOM 728 N HIS A 52 -2.657 10.617 6.110 1.00 0.00 N ATOM 729 CA HIS A 52 -1.673 10.613 7.187 1.00 0.00 C ATOM 730 C HIS A 52 -0.258 10.742 6.632 1.00 0.00 C ATOM 731 O HIS A 52 0.634 11.270 7.296 1.00 0.00 O ATOM 732 CB HIS A 52 -1.795 9.330 8.012 1.00 0.00 C ATOM 733 CG HIS A 52 -3.207 8.973 8.359 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.782 9.270 9.576 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.162 8.340 7.638 1.00 0.00 C ATOM 736 CE1 HIS A 52 -5.029 8.834 9.591 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.285 8.266 8.426 1.00 0.00 N ATOM 0 H HIS A 52 -2.644 9.783 5.523 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.871 11.471 7.830 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.347 8.506 7.456 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.221 9.443 8.932 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.060 7.963 6.631 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.721 8.926 10.415 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.172 7.842 8.156 1.00 0.00 H new ATOM 745 N ASP A 53 -0.060 10.256 5.411 1.00 0.00 N ATOM 746 CA ASP A 53 1.246 10.318 4.767 1.00 0.00 C ATOM 747 C ASP A 53 2.293 9.573 5.588 1.00 0.00 C ATOM 748 O ASP A 53 3.448 9.990 5.665 1.00 0.00 O ATOM 749 CB ASP A 53 1.674 11.774 4.572 1.00 0.00 C ATOM 750 CG ASP A 53 0.927 12.450 3.439 1.00 0.00 C ATOM 751 OD1 ASP A 53 -0.232 12.862 3.656 1.00 0.00 O ATOM 752 OD2 ASP A 53 1.501 12.567 2.336 1.00 0.00 O ATOM 0 H ASP A 53 -0.787 9.815 4.848 1.00 0.00 H new ATOM 0 HA ASP A 53 1.166 9.837 3.792 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.504 12.327 5.496 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.745 11.811 4.371 1.00 0.00 H new ATOM 757 N SER A 54 1.881 8.467 6.200 1.00 0.00 N ATOM 758 CA SER A 54 2.782 7.665 7.019 1.00 0.00 C ATOM 759 C SER A 54 2.323 6.211 7.068 1.00 0.00 C ATOM 760 O SER A 54 1.322 5.843 6.454 1.00 0.00 O ATOM 761 CB SER A 54 2.859 8.236 8.437 1.00 0.00 C ATOM 762 OG SER A 54 3.033 9.642 8.412 1.00 0.00 O ATOM 0 H SER A 54 0.929 8.106 6.144 1.00 0.00 H new ATOM 0 HA SER A 54 3.773 7.699 6.566 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.948 7.989 8.982 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.687 7.773 8.974 1.00 0.00 H new ATOM 0 HG SER A 54 3.078 9.982 9.330 1.00 0.00 H new ATOM 768 N CYS A 55 3.064 5.388 7.803 1.00 0.00 N ATOM 769 CA CYS A 55 2.736 3.974 7.933 1.00 0.00 C ATOM 770 C CYS A 55 1.698 3.755 9.031 1.00 0.00 C ATOM 771 O CYS A 55 1.882 4.152 10.182 1.00 0.00 O ATOM 772 CB CYS A 55 3.996 3.162 8.239 1.00 0.00 C ATOM 773 SG CYS A 55 3.723 1.363 8.309 1.00 0.00 S ATOM 0 H CYS A 55 3.896 5.677 8.318 1.00 0.00 H new ATOM 0 HA CYS A 55 2.315 3.636 6.986 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.746 3.375 7.478 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.406 3.494 9.193 1.00 0.00 H new ATOM 0 HG CYS A 55 2.919 1.008 7.351 1.00 0.00 H new ATOM 778 N PRO A 56 0.581 3.107 8.668 1.00 0.00 N ATOM 779 CA PRO A 56 -0.508 2.820 9.607 1.00 0.00 C ATOM 780 C PRO A 56 -0.118 1.770 10.642 1.00 0.00 C ATOM 781 O PRO A 56 -0.940 1.355 11.459 1.00 0.00 O ATOM 782 CB PRO A 56 -1.625 2.292 8.703 1.00 0.00 C ATOM 783 CG PRO A 56 -0.920 1.742 7.512 1.00 0.00 C ATOM 784 CD PRO A 56 0.295 2.606 7.314 1.00 0.00 C ATOM 0 HA PRO A 56 -0.790 3.699 10.187 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.211 1.523 9.206 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.316 3.087 8.422 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.637 0.702 7.672 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.563 1.766 6.632 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.132 2.036 6.911 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.099 3.421 6.617 1.00 0.00 H new ATOM 792 N VAL A 57 1.140 1.345 10.603 1.00 0.00 N ATOM 793 CA VAL A 57 1.639 0.345 11.539 1.00 0.00 C ATOM 794 C VAL A 57 2.705 0.934 12.456 1.00 0.00 C ATOM 795 O VAL A 57 2.561 0.926 13.679 1.00 0.00 O ATOM 796 CB VAL A 57 2.229 -0.871 10.800 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.834 -1.856 11.789 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.163 -1.544 9.949 1.00 0.00 C ATOM 0 H VAL A 57 1.833 1.678 9.933 1.00 0.00 H new ATOM 0 HA VAL A 57 0.788 0.020 12.137 1.00 0.00 H new ATOM 0 HB VAL A 57 3.023 -0.523 10.140 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.246 -2.708 11.248 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.628 -1.365 12.352 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.062 -2.201 12.477 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.596 -2.401 9.434 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.346 -1.880 10.588 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.782 -0.834 9.215 1.00 0.00 H new ATOM 808 N CYS A 58 3.776 1.445 11.858 1.00 0.00 N ATOM 809 CA CYS A 58 4.868 2.038 12.620 1.00 0.00 C ATOM 810 C CYS A 58 4.916 3.549 12.414 1.00 0.00 C ATOM 811 O CYS A 58 5.628 4.261 13.123 1.00 0.00 O ATOM 812 CB CYS A 58 6.203 1.413 12.210 1.00 0.00 C ATOM 813 SG CYS A 58 6.735 1.839 10.520 1.00 0.00 S ATOM 0 H CYS A 58 3.911 1.460 10.847 1.00 0.00 H new ATOM 0 HA CYS A 58 4.691 1.838 13.677 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.973 1.732 12.913 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.125 0.329 12.293 1.00 0.00 H new ATOM 0 HG CYS A 58 5.736 1.694 9.701 1.00 0.00 H new ATOM 818 N ARG A 59 4.155 4.032 11.438 1.00 0.00 N ATOM 819 CA ARG A 59 4.111 5.458 11.137 1.00 0.00 C ATOM 820 C ARG A 59 5.513 6.002 10.874 1.00 0.00 C ATOM 821 O ARG A 59 5.875 7.075 11.356 1.00 0.00 O ATOM 822 CB ARG A 59 3.464 6.225 12.291 1.00 0.00 C ATOM 823 CG ARG A 59 2.122 5.656 12.724 1.00 0.00 C ATOM 824 CD ARG A 59 0.974 6.289 11.954 1.00 0.00 C ATOM 825 NE ARG A 59 0.522 7.533 12.570 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.510 8.242 12.124 1.00 0.00 C ATOM 827 NH1 ARG A 59 -1.192 7.830 11.064 1.00 0.00 N ATOM 828 NH2 ARG A 59 -0.861 9.364 12.739 1.00 0.00 N ATOM 0 H ARG A 59 3.560 3.457 10.842 1.00 0.00 H new ATOM 0 HA ARG A 59 3.512 5.595 10.237 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.143 6.222 13.144 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.329 7.265 11.995 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.115 4.577 12.568 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.982 5.824 13.792 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.290 6.486 10.929 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.142 5.587 11.902 1.00 0.00 H new ATOM 0 HE ARG A 59 1.026 7.877 13.387 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.925 6.968 10.589 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.984 8.376 10.723 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.339 9.683 13.555 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.653 9.907 12.396 1.00 0.00 H new ATOM 842 N LYS A 60 6.298 5.253 10.107 1.00 0.00 N ATOM 843 CA LYS A 60 7.659 5.658 9.778 1.00 0.00 C ATOM 844 C LYS A 60 7.658 6.800 8.767 1.00 0.00 C ATOM 845 O LYS A 60 7.388 6.593 7.584 1.00 0.00 O ATOM 846 CB LYS A 60 8.447 4.470 9.221 1.00 0.00 C ATOM 847 CG LYS A 60 9.145 3.648 10.290 1.00 0.00 C ATOM 848 CD LYS A 60 10.543 4.174 10.573 1.00 0.00 C ATOM 849 CE LYS A 60 10.958 3.908 12.012 1.00 0.00 C ATOM 850 NZ LYS A 60 12.434 3.997 12.189 1.00 0.00 N ATOM 0 H LYS A 60 6.014 4.361 9.701 1.00 0.00 H new ATOM 0 HA LYS A 60 8.138 6.007 10.693 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.769 3.824 8.663 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.191 4.838 8.514 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.556 3.666 11.207 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.204 2.608 9.970 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.254 3.703 9.895 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.577 5.245 10.376 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.469 4.627 12.670 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.615 2.918 12.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.676 3.810 13.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.900 3.294 11.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.758 4.950 11.927 1.00 0.00 H new ATOM 864 N SER A 61 7.963 8.004 9.240 1.00 0.00 N ATOM 865 CA SER A 61 7.995 9.179 8.377 1.00 0.00 C ATOM 866 C SER A 61 8.484 8.813 6.979 1.00 0.00 C ATOM 867 O SER A 61 9.635 8.415 6.796 1.00 0.00 O ATOM 868 CB SER A 61 8.898 10.256 8.980 1.00 0.00 C ATOM 869 OG SER A 61 9.490 11.051 7.967 1.00 0.00 O ATOM 0 H SER A 61 8.192 8.191 10.216 1.00 0.00 H new ATOM 0 HA SER A 61 6.980 9.569 8.297 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.317 10.889 9.650 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.677 9.787 9.581 1.00 0.00 H new ATOM 0 HG SER A 61 10.061 11.733 8.378 1.00 0.00 H new ATOM 875 N LEU A 62 7.602 8.951 5.996 1.00 0.00 N ATOM 876 CA LEU A 62 7.942 8.636 4.613 1.00 0.00 C ATOM 877 C LEU A 62 8.564 9.842 3.916 1.00 0.00 C ATOM 878 O LEU A 62 9.052 9.739 2.790 1.00 0.00 O ATOM 879 CB LEU A 62 6.696 8.179 3.852 1.00 0.00 C ATOM 880 CG LEU A 62 5.860 7.089 4.524 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.576 6.846 3.748 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.663 5.803 4.648 1.00 0.00 C ATOM 0 H LEU A 62 6.646 9.279 6.131 1.00 0.00 H new ATOM 0 HA LEU A 62 8.673 7.827 4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.058 9.047 3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.006 7.818 2.871 1.00 0.00 H new ATOM 0 HG LEU A 62 5.595 7.426 5.526 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.995 6.067 4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.993 7.766 3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.818 6.530 2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.053 5.038 5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.958 5.461 3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.554 5.987 5.249 1.00 0.00 H new