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 105:sc= 0.231 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.72 K(o=-0.34,f=-3.8) USER MOD Set 1.3: A 55 CYS SG : rot 45:sc= 0.537 USER MOD Set 1.4: A 58 CYS SG : rot -40:sc= -1.83 USER MOD Set 2.1: A 18 CYS SG : rot -171:sc= -2.57! USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= 0.938 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.13! C(o=-7.1!,f=-15!) USER MOD Set 2.4: A 44 CYS SG : rot 132:sc= -1.32 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= -1.49 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0363 K(o=-0.036,f=-0.65) USER MOD Single : A 37 ASN : amide:sc= -2.6! C(o=-2.6!,f=-2.4!) USER MOD Single : A 43 SER OG : rot -25:sc= 0.587! USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 52 HIS : no HD1:sc= -7.57! C(o=-7.6!,f=-7.6!) USER MOD Single : A 54 SER OG : rot 180:sc= -0.136 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 2.986 -15.686 0.934 1.00 0.00 N ATOM 144 CA GLY A 13 1.845 -15.413 1.788 1.00 0.00 C ATOM 145 C GLY A 13 2.121 -15.730 3.245 1.00 0.00 C ATOM 146 O GLY A 13 1.264 -16.271 3.943 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.568 -14.363 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.992 -15.999 1.447 1.00 0.00 H new ATOM 150 N SER A 14 3.322 -15.392 3.704 1.00 0.00 N ATOM 151 CA SER A 14 3.711 -15.649 5.086 1.00 0.00 C ATOM 152 C SER A 14 3.354 -14.465 5.980 1.00 0.00 C ATOM 153 O SER A 14 4.072 -13.467 6.023 1.00 0.00 O ATOM 154 CB SER A 14 5.212 -15.932 5.171 1.00 0.00 C ATOM 155 OG SER A 14 5.521 -16.705 6.318 1.00 0.00 O ATOM 0 H SER A 14 4.042 -14.940 3.140 1.00 0.00 H new ATOM 0 HA SER A 14 3.163 -16.524 5.435 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.537 -16.460 4.274 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.761 -14.991 5.204 1.00 0.00 H new ATOM 0 HG SER A 14 6.486 -16.874 6.349 1.00 0.00 H new ATOM 161 N GLY A 15 2.238 -14.584 6.692 1.00 0.00 N ATOM 162 CA GLY A 15 1.804 -13.518 7.575 1.00 0.00 C ATOM 163 C GLY A 15 2.132 -12.143 7.029 1.00 0.00 C ATOM 164 O GLY A 15 2.759 -11.329 7.709 1.00 0.00 O ATOM 0 H GLY A 15 1.626 -15.400 6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.728 -13.596 7.732 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.278 -13.641 8.549 1.00 0.00 H new ATOM 168 N LEU A 16 1.710 -11.882 5.796 1.00 0.00 N ATOM 169 CA LEU A 16 1.964 -10.595 5.157 1.00 0.00 C ATOM 170 C LEU A 16 0.659 -9.852 4.891 1.00 0.00 C ATOM 171 O LEU A 16 0.666 -8.716 4.419 1.00 0.00 O ATOM 172 CB LEU A 16 2.727 -10.796 3.846 1.00 0.00 C ATOM 173 CG LEU A 16 2.326 -12.017 3.018 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.819 -12.055 2.817 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.045 -12.011 1.676 1.00 0.00 C ATOM 0 H LEU A 16 1.191 -12.544 5.219 1.00 0.00 H new ATOM 0 HA LEU A 16 2.571 -9.994 5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.595 -9.906 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.790 -10.870 4.075 1.00 0.00 H new ATOM 0 HG LEU A 16 2.622 -12.914 3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.553 -12.931 2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.324 -12.108 3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.499 -11.154 2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.748 -12.887 1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.781 -11.108 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.122 -12.033 1.840 1.00 0.00 H new ATOM 187 N GLU A 17 -0.459 -10.502 5.199 1.00 0.00 N ATOM 188 CA GLU A 17 -1.772 -9.901 4.993 1.00 0.00 C ATOM 189 C GLU A 17 -1.748 -8.413 5.328 1.00 0.00 C ATOM 190 O GLU A 17 -1.117 -7.993 6.299 1.00 0.00 O ATOM 191 CB GLU A 17 -2.822 -10.611 5.850 1.00 0.00 C ATOM 192 CG GLU A 17 -2.509 -10.590 7.337 1.00 0.00 C ATOM 193 CD GLU A 17 -3.363 -11.563 8.127 1.00 0.00 C ATOM 194 OE1 GLU A 17 -3.835 -12.556 7.534 1.00 0.00 O ATOM 195 OE2 GLU A 17 -3.559 -11.332 9.338 1.00 0.00 O ATOM 0 H GLU A 17 -0.482 -11.443 5.591 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.034 -10.015 3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.792 -10.142 5.685 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.909 -11.646 5.520 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.457 -10.832 7.486 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.662 -9.582 7.723 1.00 0.00 H new ATOM 202 N CYS A 18 -2.439 -7.619 4.517 1.00 0.00 N ATOM 203 CA CYS A 18 -2.497 -6.177 4.725 1.00 0.00 C ATOM 204 C CYS A 18 -2.985 -5.849 6.133 1.00 0.00 C ATOM 205 O CYS A 18 -4.029 -6.324 6.581 1.00 0.00 O ATOM 206 CB CYS A 18 -3.419 -5.528 3.690 1.00 0.00 C ATOM 207 SG CYS A 18 -4.041 -3.886 4.175 1.00 0.00 S ATOM 0 H CYS A 18 -2.967 -7.950 3.709 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.490 -5.778 4.606 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.881 -5.437 2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.268 -6.188 3.511 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.947 -3.498 3.328 1.00 0.00 H new ATOM 212 N PRO A 19 -2.213 -5.018 6.849 1.00 0.00 N ATOM 213 CA PRO A 19 -2.547 -4.608 8.216 1.00 0.00 C ATOM 214 C PRO A 19 -3.757 -3.682 8.264 1.00 0.00 C ATOM 215 O PRO A 19 -4.516 -3.686 9.234 1.00 0.00 O ATOM 216 CB PRO A 19 -1.290 -3.869 8.681 1.00 0.00 C ATOM 217 CG PRO A 19 -0.651 -3.381 7.427 1.00 0.00 C ATOM 218 CD PRO A 19 -0.955 -4.415 6.378 1.00 0.00 C ATOM 0 HA PRO A 19 -2.815 -5.459 8.843 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.540 -3.042 9.345 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.623 -4.531 9.233 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.047 -2.407 7.141 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.425 -3.262 7.558 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.069 -3.965 5.392 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.159 -5.155 6.301 1.00 0.00 H new ATOM 226 N VAL A 20 -3.933 -2.889 7.212 1.00 0.00 N ATOM 227 CA VAL A 20 -5.053 -1.959 7.133 1.00 0.00 C ATOM 228 C VAL A 20 -6.378 -2.672 7.381 1.00 0.00 C ATOM 229 O VAL A 20 -7.189 -2.232 8.195 1.00 0.00 O ATOM 230 CB VAL A 20 -5.107 -1.259 5.762 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.046 -0.064 5.809 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.712 -0.836 5.326 1.00 0.00 C ATOM 0 H VAL A 20 -3.314 -2.872 6.402 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.897 -1.209 7.908 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.494 -1.965 5.027 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.071 0.418 4.832 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.049 -0.399 6.074 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.692 0.648 6.555 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.768 -0.343 4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.295 -0.146 6.060 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.072 -1.715 5.250 1.00 0.00 H new ATOM 242 N CYS A 21 -6.590 -3.776 6.672 1.00 0.00 N ATOM 243 CA CYS A 21 -7.816 -4.551 6.814 1.00 0.00 C ATOM 244 C CYS A 21 -7.546 -5.870 7.533 1.00 0.00 C ATOM 245 O CYS A 21 -8.458 -6.488 8.084 1.00 0.00 O ATOM 246 CB CYS A 21 -8.433 -4.824 5.440 1.00 0.00 C ATOM 247 SG CYS A 21 -7.244 -5.423 4.197 1.00 0.00 S ATOM 0 H CYS A 21 -5.928 -4.154 5.994 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.517 -3.969 7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.229 -5.561 5.551 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.896 -3.908 5.073 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.175 -4.684 4.228 1.00 0.00 H new ATOM 252 N LYS A 22 -6.288 -6.295 7.524 1.00 0.00 N ATOM 253 CA LYS A 22 -5.895 -7.539 8.176 1.00 0.00 C ATOM 254 C LYS A 22 -6.547 -8.739 7.497 1.00 0.00 C ATOM 255 O LYS A 22 -6.986 -9.676 8.162 1.00 0.00 O ATOM 256 CB LYS A 22 -6.281 -7.506 9.657 1.00 0.00 C ATOM 257 CG LYS A 22 -5.760 -6.284 10.394 1.00 0.00 C ATOM 258 CD LYS A 22 -4.394 -6.543 11.007 1.00 0.00 C ATOM 259 CE LYS A 22 -3.824 -5.288 11.650 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.843 -5.610 12.723 1.00 0.00 N ATOM 0 H LYS A 22 -5.522 -5.796 7.072 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.813 -7.639 8.090 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.367 -7.535 9.741 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.899 -8.404 10.144 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.697 -5.442 9.705 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.464 -6.003 11.177 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.473 -7.332 11.755 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.711 -6.901 10.237 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.341 -4.677 10.888 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.636 -4.693 12.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.478 -4.728 13.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.310 -6.171 13.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.055 -6.156 12.320 1.00 0.00 H new ATOM 274 N GLU A 23 -6.605 -8.702 6.169 1.00 0.00 N ATOM 275 CA GLU A 23 -7.203 -9.788 5.401 1.00 0.00 C ATOM 276 C GLU A 23 -6.125 -10.664 4.767 1.00 0.00 C ATOM 277 O GLU A 23 -5.737 -11.690 5.325 1.00 0.00 O ATOM 278 CB GLU A 23 -8.124 -9.228 4.316 1.00 0.00 C ATOM 279 CG GLU A 23 -9.360 -8.536 4.864 1.00 0.00 C ATOM 280 CD GLU A 23 -10.536 -9.480 5.022 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.304 -10.669 5.327 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.687 -9.031 4.839 1.00 0.00 O ATOM 0 H GLU A 23 -6.246 -7.933 5.604 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.790 -10.402 6.084 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.563 -8.521 3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.434 -10.041 3.660 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.124 -8.091 5.831 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.641 -7.720 4.197 1.00 0.00 H new ATOM 289 N ASP A 24 -5.648 -10.250 3.599 1.00 0.00 N ATOM 290 CA ASP A 24 -4.615 -10.996 2.888 1.00 0.00 C ATOM 291 C ASP A 24 -4.303 -10.345 1.544 1.00 0.00 C ATOM 292 O ASP A 24 -5.014 -9.444 1.100 1.00 0.00 O ATOM 293 CB ASP A 24 -5.056 -12.445 2.677 1.00 0.00 C ATOM 294 CG ASP A 24 -4.137 -13.198 1.736 1.00 0.00 C ATOM 295 OD1 ASP A 24 -2.968 -13.432 2.108 1.00 0.00 O ATOM 296 OD2 ASP A 24 -4.588 -13.555 0.627 1.00 0.00 O ATOM 0 H ASP A 24 -5.959 -9.403 3.124 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.710 -10.985 3.496 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.085 -12.957 3.639 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.070 -12.459 2.278 1.00 0.00 H new ATOM 301 N TYR A 25 -3.235 -10.807 0.903 1.00 0.00 N ATOM 302 CA TYR A 25 -2.826 -10.268 -0.388 1.00 0.00 C ATOM 303 C TYR A 25 -3.280 -11.176 -1.526 1.00 0.00 C ATOM 304 O TYR A 25 -3.987 -12.159 -1.307 1.00 0.00 O ATOM 305 CB TYR A 25 -1.307 -10.094 -0.434 1.00 0.00 C ATOM 306 CG TYR A 25 -0.804 -8.940 0.403 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.469 -7.720 0.410 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.336 -9.069 1.186 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.013 -6.662 1.173 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.799 -8.017 1.953 1.00 0.00 C ATOM 311 CZ TYR A 25 0.122 -6.816 1.943 1.00 0.00 C ATOM 312 OH TYR A 25 0.580 -5.766 2.704 1.00 0.00 O ATOM 0 H TYR A 25 -2.637 -11.554 1.257 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.300 -9.295 -0.513 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.834 -11.014 -0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.998 -9.943 -1.468 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.358 -7.597 -0.191 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.870 -10.008 1.195 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.542 -5.720 1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.686 -8.135 2.557 1.00 0.00 H new ATOM 0 HH TYR A 25 1.230 -6.096 3.359 1.00 0.00 H new ATOM 322 N ALA A 26 -2.868 -10.840 -2.744 1.00 0.00 N ATOM 323 CA ALA A 26 -3.229 -11.626 -3.917 1.00 0.00 C ATOM 324 C ALA A 26 -2.366 -11.248 -5.117 1.00 0.00 C ATOM 325 O ALA A 26 -2.224 -10.070 -5.447 1.00 0.00 O ATOM 326 CB ALA A 26 -4.703 -11.439 -4.245 1.00 0.00 C ATOM 0 H ALA A 26 -2.284 -10.028 -2.944 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.050 -12.677 -3.689 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.958 -12.032 -5.123 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.308 -11.765 -3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.900 -10.386 -4.448 1.00 0.00 H new ATOM 332 N LEU A 27 -1.792 -12.255 -5.767 1.00 0.00 N ATOM 333 CA LEU A 27 -0.943 -12.028 -6.931 1.00 0.00 C ATOM 334 C LEU A 27 -1.466 -10.867 -7.770 1.00 0.00 C ATOM 335 O LEU A 27 -0.713 -9.970 -8.145 1.00 0.00 O ATOM 336 CB LEU A 27 -0.866 -13.295 -7.785 1.00 0.00 C ATOM 337 CG LEU A 27 -0.443 -14.571 -7.057 1.00 0.00 C ATOM 338 CD1 LEU A 27 -1.659 -15.302 -6.509 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.352 -15.477 -7.986 1.00 0.00 C ATOM 0 H LEU A 27 -1.899 -13.236 -5.508 1.00 0.00 H new ATOM 0 HA LEU A 27 0.056 -11.774 -6.577 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.844 -13.465 -8.236 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.165 -13.117 -8.601 1.00 0.00 H new ATOM 0 HG LEU A 27 0.196 -14.293 -6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.338 -16.208 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.188 -14.655 -5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.324 -15.568 -7.330 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.645 -16.380 -7.451 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.263 -15.747 -8.845 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.244 -14.953 -8.329 1.00 0.00 H new ATOM 351 N GLY A 28 -2.764 -10.890 -8.059 1.00 0.00 N ATOM 352 CA GLY A 28 -3.367 -9.832 -8.849 1.00 0.00 C ATOM 353 C GLY A 28 -3.611 -8.573 -8.042 1.00 0.00 C ATOM 354 O GLY A 28 -3.601 -7.469 -8.586 1.00 0.00 O ATOM 0 H GLY A 28 -3.408 -11.622 -7.760 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.718 -9.599 -9.693 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.312 -10.184 -9.261 1.00 0.00 H new ATOM 358 N GLU A 29 -3.832 -8.738 -6.742 1.00 0.00 N ATOM 359 CA GLU A 29 -4.083 -7.604 -5.860 1.00 0.00 C ATOM 360 C GLU A 29 -2.870 -6.680 -5.805 1.00 0.00 C ATOM 361 O GLU A 29 -1.797 -7.072 -5.347 1.00 0.00 O ATOM 362 CB GLU A 29 -4.430 -8.092 -4.452 1.00 0.00 C ATOM 363 CG GLU A 29 -5.894 -8.462 -4.280 1.00 0.00 C ATOM 364 CD GLU A 29 -6.173 -9.137 -2.951 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.522 -8.769 -1.951 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.042 -10.033 -2.911 1.00 0.00 O ATOM 0 H GLU A 29 -3.842 -9.645 -6.276 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.928 -7.044 -6.261 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.814 -8.960 -4.215 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.174 -7.314 -3.733 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.504 -7.562 -4.362 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.195 -9.126 -5.091 1.00 0.00 H new ATOM 373 N SER A 30 -3.050 -5.450 -6.276 1.00 0.00 N ATOM 374 CA SER A 30 -1.970 -4.470 -6.285 1.00 0.00 C ATOM 375 C SER A 30 -1.537 -4.125 -4.863 1.00 0.00 C ATOM 376 O SER A 30 -2.278 -3.492 -4.112 1.00 0.00 O ATOM 377 CB SER A 30 -2.411 -3.201 -7.017 1.00 0.00 C ATOM 378 OG SER A 30 -1.341 -2.278 -7.127 1.00 0.00 O ATOM 0 H SER A 30 -3.933 -5.109 -6.656 1.00 0.00 H new ATOM 0 HA SER A 30 -1.120 -4.907 -6.809 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.776 -3.459 -8.011 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.241 -2.739 -6.482 1.00 0.00 H new ATOM 0 HG SER A 30 -1.648 -1.476 -7.600 1.00 0.00 H new ATOM 384 N VAL A 31 -0.330 -4.548 -4.500 1.00 0.00 N ATOM 385 CA VAL A 31 0.204 -4.285 -3.169 1.00 0.00 C ATOM 386 C VAL A 31 1.302 -3.229 -3.216 1.00 0.00 C ATOM 387 O VAL A 31 2.017 -3.107 -4.211 1.00 0.00 O ATOM 388 CB VAL A 31 0.766 -5.567 -2.526 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.305 -6.265 -1.701 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.320 -6.498 -3.593 1.00 0.00 C ATOM 0 H VAL A 31 0.296 -5.074 -5.109 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.624 -3.917 -2.563 1.00 0.00 H new ATOM 0 HB VAL A 31 1.582 -5.291 -1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.111 -7.168 -1.255 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.650 -5.596 -0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.144 -6.531 -2.344 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.713 -7.399 -3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.525 -6.769 -4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.120 -5.994 -4.136 1.00 0.00 H new ATOM 400 N ARG A 32 1.432 -2.469 -2.134 1.00 0.00 N ATOM 401 CA ARG A 32 2.444 -1.422 -2.053 1.00 0.00 C ATOM 402 C ARG A 32 3.357 -1.641 -0.850 1.00 0.00 C ATOM 403 O ARG A 32 2.893 -1.978 0.239 1.00 0.00 O ATOM 404 CB ARG A 32 1.779 -0.047 -1.958 1.00 0.00 C ATOM 405 CG ARG A 32 2.596 0.972 -1.180 1.00 0.00 C ATOM 406 CD ARG A 32 2.377 2.381 -1.708 1.00 0.00 C ATOM 407 NE ARG A 32 3.209 3.360 -1.013 1.00 0.00 N ATOM 408 CZ ARG A 32 3.327 4.627 -1.396 1.00 0.00 C ATOM 409 NH1 ARG A 32 2.669 5.066 -2.460 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.103 5.458 -0.712 1.00 0.00 N ATOM 0 H ARG A 32 0.850 -2.558 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 32 3.048 -1.464 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.603 0.333 -2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.804 -0.156 -1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.323 0.931 -0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.654 0.718 -1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.600 2.407 -2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.327 2.652 -1.595 1.00 0.00 H new ATOM 0 HE ARG A 32 3.727 3.055 -0.189 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.070 4.431 -2.987 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.762 6.039 -2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.609 5.124 0.108 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.193 6.430 -1.006 1.00 0.00 H new ATOM 424 N GLN A 33 4.656 -1.448 -1.057 1.00 0.00 N ATOM 425 CA GLN A 33 5.633 -1.626 0.010 1.00 0.00 C ATOM 426 C GLN A 33 6.124 -0.279 0.529 1.00 0.00 C ATOM 427 O GLN A 33 6.329 0.658 -0.244 1.00 0.00 O ATOM 428 CB GLN A 33 6.817 -2.457 -0.487 1.00 0.00 C ATOM 429 CG GLN A 33 7.759 -2.899 0.621 1.00 0.00 C ATOM 430 CD GLN A 33 8.366 -4.263 0.362 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.434 -4.719 -0.780 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.812 -4.925 1.424 1.00 0.00 N ATOM 0 H GLN A 33 5.055 -1.169 -1.953 1.00 0.00 H new ATOM 0 HA GLN A 33 5.146 -2.155 0.829 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.439 -3.339 -1.004 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.378 -1.874 -1.218 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.557 -2.165 0.728 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.217 -2.921 1.566 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.736 -4.510 2.353 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.230 -5.848 1.311 1.00 0.00 H new ATOM 441 N LEU A 34 6.312 -0.188 1.841 1.00 0.00 N ATOM 442 CA LEU A 34 6.779 1.046 2.463 1.00 0.00 C ATOM 443 C LEU A 34 8.277 0.981 2.743 1.00 0.00 C ATOM 444 O LEU A 34 8.877 -0.093 2.798 1.00 0.00 O ATOM 445 CB LEU A 34 6.016 1.305 3.764 1.00 0.00 C ATOM 446 CG LEU A 34 4.599 1.857 3.612 1.00 0.00 C ATOM 447 CD1 LEU A 34 3.998 2.167 4.974 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.601 3.099 2.733 1.00 0.00 C ATOM 0 H LEU A 34 6.148 -0.954 2.494 1.00 0.00 H new ATOM 0 HA LEU A 34 6.593 1.867 1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.962 0.371 4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.594 2.005 4.368 1.00 0.00 H new ATOM 0 HG LEU A 34 3.984 1.097 3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.989 2.559 4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.960 1.256 5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.613 2.909 5.483 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.584 3.478 2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.232 3.864 3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.989 2.846 1.746 1.00 0.00 H new ATOM 460 N PRO A 35 8.896 2.156 2.928 1.00 0.00 N ATOM 461 CA PRO A 35 10.331 2.259 3.208 1.00 0.00 C ATOM 462 C PRO A 35 10.689 1.742 4.597 1.00 0.00 C ATOM 463 O PRO A 35 11.835 1.851 5.036 1.00 0.00 O ATOM 464 CB PRO A 35 10.605 3.762 3.111 1.00 0.00 C ATOM 465 CG PRO A 35 9.295 4.406 3.413 1.00 0.00 C ATOM 466 CD PRO A 35 8.243 3.475 2.877 1.00 0.00 C ATOM 0 HA PRO A 35 10.924 1.658 2.519 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.371 4.071 3.822 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.961 4.036 2.118 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.173 4.557 4.485 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.225 5.387 2.943 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.338 3.499 3.484 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.952 3.740 1.861 1.00 0.00 H new ATOM 474 N CYS A 36 9.703 1.177 5.285 1.00 0.00 N ATOM 475 CA CYS A 36 9.913 0.642 6.625 1.00 0.00 C ATOM 476 C CYS A 36 9.785 -0.879 6.630 1.00 0.00 C ATOM 477 O CYS A 36 9.738 -1.504 7.688 1.00 0.00 O ATOM 478 CB CYS A 36 8.909 1.253 7.604 1.00 0.00 C ATOM 479 SG CYS A 36 7.172 1.113 7.072 1.00 0.00 S ATOM 0 H CYS A 36 8.750 1.078 4.936 1.00 0.00 H new ATOM 0 HA CYS A 36 10.923 0.905 6.940 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.021 0.767 8.573 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.151 2.306 7.746 1.00 0.00 H new ATOM 0 HG CYS A 36 6.581 0.182 7.760 1.00 0.00 H new ATOM 484 N ASN A 37 9.728 -1.466 5.439 1.00 0.00 N ATOM 485 CA ASN A 37 9.605 -2.913 5.305 1.00 0.00 C ATOM 486 C ASN A 37 8.186 -3.370 5.631 1.00 0.00 C ATOM 487 O ASN A 37 7.985 -4.435 6.216 1.00 0.00 O ATOM 488 CB ASN A 37 10.604 -3.618 6.225 1.00 0.00 C ATOM 489 CG ASN A 37 11.844 -2.783 6.479 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.490 -2.310 5.544 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.183 -2.599 7.750 1.00 0.00 N ATOM 0 H ASN A 37 9.765 -0.962 4.553 1.00 0.00 H new ATOM 0 HA ASN A 37 9.825 -3.178 4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.121 -3.845 7.175 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.895 -4.570 5.780 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.008 -2.047 7.983 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.618 -3.010 8.493 1.00 0.00 H new ATOM 498 N HIS A 38 7.206 -2.558 5.248 1.00 0.00 N ATOM 499 CA HIS A 38 5.805 -2.880 5.498 1.00 0.00 C ATOM 500 C HIS A 38 4.976 -2.719 4.227 1.00 0.00 C ATOM 501 O HIS A 38 5.001 -1.667 3.587 1.00 0.00 O ATOM 502 CB HIS A 38 5.245 -1.986 6.604 1.00 0.00 C ATOM 503 CG HIS A 38 5.722 -2.358 7.974 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.098 -1.426 8.919 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.881 -3.569 8.558 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.470 -2.048 10.023 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.347 -3.349 9.831 1.00 0.00 N ATOM 0 H HIS A 38 7.356 -1.673 4.764 1.00 0.00 H new ATOM 0 HA HIS A 38 5.747 -3.920 5.818 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.523 -0.952 6.400 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.156 -2.034 6.582 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.679 -4.529 8.107 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.816 -1.573 10.929 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.563 -4.073 10.517 1.00 0.00 H new ATOM 515 N LEU A 39 4.243 -3.767 3.868 1.00 0.00 N ATOM 516 CA LEU A 39 3.406 -3.742 2.674 1.00 0.00 C ATOM 517 C LEU A 39 1.958 -3.419 3.030 1.00 0.00 C ATOM 518 O LEU A 39 1.527 -3.624 4.164 1.00 0.00 O ATOM 519 CB LEU A 39 3.477 -5.087 1.949 1.00 0.00 C ATOM 520 CG LEU A 39 4.700 -5.306 1.058 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.077 -6.779 1.021 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.437 -4.785 -0.347 1.00 0.00 C ATOM 0 H LEU A 39 4.211 -4.645 4.387 1.00 0.00 H new ATOM 0 HA LEU A 39 3.781 -2.960 2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.449 -5.881 2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.582 -5.194 1.336 1.00 0.00 H new ATOM 0 HG LEU A 39 5.537 -4.749 1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.949 -6.915 0.382 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.309 -7.121 2.030 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.243 -7.358 0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.318 -4.949 -0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.587 -5.314 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.217 -3.718 -0.304 1.00 0.00 H new ATOM 534 N PHE A 40 1.213 -2.914 2.052 1.00 0.00 N ATOM 535 CA PHE A 40 -0.188 -2.564 2.262 1.00 0.00 C ATOM 536 C PHE A 40 -0.943 -2.526 0.937 1.00 0.00 C ATOM 537 O PHE A 40 -0.397 -2.122 -0.090 1.00 0.00 O ATOM 538 CB PHE A 40 -0.297 -1.209 2.964 1.00 0.00 C ATOM 539 CG PHE A 40 0.556 -1.101 4.195 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.929 -0.940 4.092 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.014 -1.159 5.457 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.716 -0.841 5.224 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.767 -1.060 6.592 1.00 0.00 C ATOM 544 CZ PHE A 40 2.134 -0.900 6.475 1.00 0.00 C ATOM 0 H PHE A 40 1.555 -2.738 1.107 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.638 -3.330 2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.013 -0.423 2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.338 -1.033 3.236 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.389 -0.891 3.116 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.082 -1.283 5.554 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.785 -0.718 5.130 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.310 -1.108 7.569 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.747 -0.821 7.361 1.00 0.00 H new ATOM 554 N HIS A 41 -2.202 -2.950 0.968 1.00 0.00 N ATOM 555 CA HIS A 41 -3.034 -2.965 -0.230 1.00 0.00 C ATOM 556 C HIS A 41 -3.010 -1.606 -0.925 1.00 0.00 C ATOM 557 O HIS A 41 -3.152 -0.566 -0.281 1.00 0.00 O ATOM 558 CB HIS A 41 -4.472 -3.343 0.126 1.00 0.00 C ATOM 559 CG HIS A 41 -4.656 -4.803 0.405 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.376 -5.279 1.480 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.208 -5.894 -0.259 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.363 -6.600 1.465 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.662 -6.998 0.420 1.00 0.00 N ATOM 0 H HIS A 41 -2.669 -3.288 1.810 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.629 -3.711 -0.914 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.783 -2.772 1.001 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.129 -3.053 -0.694 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.606 -5.896 -1.156 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.844 -7.245 2.186 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.486 -7.968 0.159 1.00 0.00 H new ATOM 571 N ASP A 42 -2.829 -1.624 -2.241 1.00 0.00 N ATOM 572 CA ASP A 42 -2.787 -0.393 -3.023 1.00 0.00 C ATOM 573 C ASP A 42 -4.097 0.378 -2.894 1.00 0.00 C ATOM 574 O ASP A 42 -4.210 1.511 -3.361 1.00 0.00 O ATOM 575 CB ASP A 42 -2.509 -0.708 -4.493 1.00 0.00 C ATOM 576 CG ASP A 42 -2.537 0.531 -5.366 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.494 1.209 -5.468 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.604 0.824 -5.946 1.00 0.00 O ATOM 0 H ASP A 42 -2.709 -2.476 -2.788 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.981 0.229 -2.634 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.535 -1.189 -4.581 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.250 -1.421 -4.855 1.00 0.00 H new ATOM 583 N SER A 43 -5.084 -0.245 -2.258 1.00 0.00 N ATOM 584 CA SER A 43 -6.388 0.381 -2.072 1.00 0.00 C ATOM 585 C SER A 43 -6.625 0.716 -0.602 1.00 0.00 C ATOM 586 O SER A 43 -7.627 1.340 -0.249 1.00 0.00 O ATOM 587 CB SER A 43 -7.497 -0.541 -2.582 1.00 0.00 C ATOM 588 OG SER A 43 -8.777 -0.030 -2.252 1.00 0.00 O ATOM 0 H SER A 43 -5.006 -1.182 -1.863 1.00 0.00 H new ATOM 0 HA SER A 43 -6.404 1.308 -2.645 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.414 -0.652 -3.663 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.376 -1.534 -2.150 1.00 0.00 H new ATOM 0 HG SER A 43 -8.706 0.543 -1.460 1.00 0.00 H new ATOM 594 N CYS A 44 -5.697 0.296 0.251 1.00 0.00 N ATOM 595 CA CYS A 44 -5.803 0.550 1.682 1.00 0.00 C ATOM 596 C CYS A 44 -4.787 1.599 2.126 1.00 0.00 C ATOM 597 O CYS A 44 -5.046 2.382 3.040 1.00 0.00 O ATOM 598 CB CYS A 44 -5.591 -0.745 2.468 1.00 0.00 C ATOM 599 SG CYS A 44 -6.907 -1.982 2.232 1.00 0.00 S ATOM 0 H CYS A 44 -4.863 -0.222 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.804 0.931 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.638 -1.184 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.518 -0.506 3.529 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.373 -3.142 1.987 1.00 0.00 H new ATOM 604 N ILE A 45 -3.630 1.607 1.471 1.00 0.00 N ATOM 605 CA ILE A 45 -2.576 2.560 1.797 1.00 0.00 C ATOM 606 C ILE A 45 -2.753 3.861 1.022 1.00 0.00 C ATOM 607 O ILE A 45 -2.661 4.951 1.588 1.00 0.00 O ATOM 608 CB ILE A 45 -1.181 1.981 1.494 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.146 2.556 2.463 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.788 2.273 0.054 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.459 2.281 3.917 1.00 0.00 C ATOM 0 H ILE A 45 -3.399 0.965 0.713 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.652 2.763 2.865 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.215 0.900 1.628 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.833 2.139 2.226 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.079 3.633 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.200 1.858 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.515 1.820 -0.620 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.767 3.351 -0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.317 2.718 4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.423 2.722 4.171 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.497 1.204 4.084 1.00 0.00 H new ATOM 623 N VAL A 46 -3.010 3.741 -0.276 1.00 0.00 N ATOM 624 CA VAL A 46 -3.203 4.907 -1.129 1.00 0.00 C ATOM 625 C VAL A 46 -4.038 5.971 -0.424 1.00 0.00 C ATOM 626 O VAL A 46 -3.615 7.114 -0.253 1.00 0.00 O ATOM 627 CB VAL A 46 -3.889 4.526 -2.454 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.763 5.668 -2.951 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.853 4.144 -3.500 1.00 0.00 C ATOM 0 H VAL A 46 -3.089 2.847 -0.760 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.213 5.309 -1.344 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.528 3.661 -2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.239 5.380 -3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.529 5.890 -2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.148 6.553 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.356 3.878 -4.430 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.186 4.988 -3.677 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.274 3.292 -3.144 1.00 0.00 H new ATOM 639 N PRO A 47 -5.253 5.588 -0.005 1.00 0.00 N ATOM 640 CA PRO A 47 -6.173 6.493 0.689 1.00 0.00 C ATOM 641 C PRO A 47 -5.691 6.845 2.093 1.00 0.00 C ATOM 642 O PRO A 47 -6.185 7.788 2.710 1.00 0.00 O ATOM 643 CB PRO A 47 -7.476 5.693 0.755 1.00 0.00 C ATOM 644 CG PRO A 47 -7.048 4.267 0.693 1.00 0.00 C ATOM 645 CD PRO A 47 -5.822 4.240 -0.176 1.00 0.00 C ATOM 0 HA PRO A 47 -6.270 7.449 0.174 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.023 5.903 1.674 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.137 5.944 -0.074 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.829 3.882 1.689 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.836 3.641 0.275 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.123 3.466 0.140 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.072 4.038 -1.218 1.00 0.00 H new ATOM 653 N TRP A 48 -4.726 6.081 2.590 1.00 0.00 N ATOM 654 CA TRP A 48 -4.177 6.312 3.922 1.00 0.00 C ATOM 655 C TRP A 48 -3.106 7.396 3.889 1.00 0.00 C ATOM 656 O TRP A 48 -3.232 8.428 4.549 1.00 0.00 O ATOM 657 CB TRP A 48 -3.592 5.017 4.487 1.00 0.00 C ATOM 658 CG TRP A 48 -2.892 5.204 5.799 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.548 5.347 5.998 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.500 5.268 7.094 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.285 5.495 7.338 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.465 5.451 8.032 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.818 5.190 7.552 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.709 5.556 9.398 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.059 5.294 8.909 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.009 5.476 9.819 1.00 0.00 C ATOM 0 H TRP A 48 -4.307 5.296 2.091 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.988 6.648 4.568 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.393 4.289 4.612 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.890 4.599 3.765 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.802 5.344 5.217 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.360 5.618 7.750 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.634 5.051 6.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.901 5.696 10.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.074 5.234 9.274 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.230 5.555 10.873 1.00 0.00 H new ATOM 677 N LEU A 49 -2.052 7.157 3.116 1.00 0.00 N ATOM 678 CA LEU A 49 -0.958 8.114 2.996 1.00 0.00 C ATOM 679 C LEU A 49 -1.476 9.482 2.563 1.00 0.00 C ATOM 680 O LEU A 49 -0.896 10.512 2.904 1.00 0.00 O ATOM 681 CB LEU A 49 0.081 7.609 1.994 1.00 0.00 C ATOM 682 CG LEU A 49 0.452 6.129 2.101 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.486 5.761 1.048 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.970 5.808 3.495 1.00 0.00 C ATOM 0 H LEU A 49 -1.932 6.308 2.563 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.489 8.216 3.975 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.292 7.798 0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.989 8.200 2.113 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.445 5.536 1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.738 4.704 1.139 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.078 5.953 0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.384 6.362 1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.229 4.751 3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.855 6.410 3.702 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.198 6.033 4.231 1.00 0.00 H new ATOM 696 N GLU A 50 -2.572 9.483 1.810 1.00 0.00 N ATOM 697 CA GLU A 50 -3.169 10.724 1.332 1.00 0.00 C ATOM 698 C GLU A 50 -3.839 11.482 2.474 1.00 0.00 C ATOM 699 O GLU A 50 -4.380 12.569 2.278 1.00 0.00 O ATOM 700 CB GLU A 50 -4.189 10.434 0.229 1.00 0.00 C ATOM 701 CG GLU A 50 -3.558 10.101 -1.112 1.00 0.00 C ATOM 702 CD GLU A 50 -4.548 10.176 -2.258 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.766 10.077 -1.998 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.105 10.335 -3.415 1.00 0.00 O ATOM 0 H GLU A 50 -3.064 8.638 1.518 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.372 11.347 0.925 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.821 9.602 0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.839 11.301 0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.735 10.789 -1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.132 9.099 -1.070 1.00 0.00 H new ATOM 711 N GLN A 51 -3.800 10.897 3.667 1.00 0.00 N ATOM 712 CA GLN A 51 -4.405 11.516 4.841 1.00 0.00 C ATOM 713 C GLN A 51 -3.398 11.619 5.982 1.00 0.00 C ATOM 714 O GLN A 51 -3.300 12.652 6.646 1.00 0.00 O ATOM 715 CB GLN A 51 -5.626 10.714 5.294 1.00 0.00 C ATOM 716 CG GLN A 51 -6.889 11.036 4.513 1.00 0.00 C ATOM 717 CD GLN A 51 -7.692 12.160 5.138 1.00 0.00 C ATOM 718 OE1 GLN A 51 -7.136 13.174 5.561 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.007 11.986 5.200 1.00 0.00 N ATOM 0 H GLN A 51 -3.356 9.996 3.846 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.721 12.523 4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.409 9.650 5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.804 10.906 6.352 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.621 11.310 3.493 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.510 10.143 4.450 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.426 11.130 4.837 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.598 12.709 5.610 1.00 0.00 H new ATOM 728 N HIS A 52 -2.651 10.543 6.205 1.00 0.00 N ATOM 729 CA HIS A 52 -1.650 10.513 7.266 1.00 0.00 C ATOM 730 C HIS A 52 -0.245 10.669 6.692 1.00 0.00 C ATOM 731 O HIS A 52 0.648 11.205 7.349 1.00 0.00 O ATOM 732 CB HIS A 52 -1.750 9.206 8.053 1.00 0.00 C ATOM 733 CG HIS A 52 -3.155 8.823 8.402 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.744 9.139 9.609 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.091 8.148 7.695 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.980 8.673 9.629 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.216 8.068 8.479 1.00 0.00 N ATOM 0 H HIS A 52 -2.720 9.680 5.665 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.843 11.349 7.938 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.298 8.404 7.469 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.169 9.299 8.970 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.975 7.747 6.699 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.679 8.770 10.447 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.091 7.615 8.216 1.00 0.00 H new ATOM 745 N ASP A 53 -0.057 10.196 5.465 1.00 0.00 N ATOM 746 CA ASP A 53 1.240 10.284 4.803 1.00 0.00 C ATOM 747 C ASP A 53 2.303 9.522 5.588 1.00 0.00 C ATOM 748 O ASP A 53 3.476 9.895 5.587 1.00 0.00 O ATOM 749 CB ASP A 53 1.657 11.746 4.643 1.00 0.00 C ATOM 750 CG ASP A 53 0.539 12.611 4.094 1.00 0.00 C ATOM 751 OD1 ASP A 53 0.392 12.676 2.856 1.00 0.00 O ATOM 752 OD2 ASP A 53 -0.190 13.221 4.904 1.00 0.00 O ATOM 0 H ASP A 53 -0.785 9.748 4.909 1.00 0.00 H new ATOM 0 HA ASP A 53 1.148 9.831 3.816 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.974 12.138 5.609 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.518 11.804 3.977 1.00 0.00 H new ATOM 757 N SER A 54 1.885 8.453 6.257 1.00 0.00 N ATOM 758 CA SER A 54 2.800 7.641 7.051 1.00 0.00 C ATOM 759 C SER A 54 2.326 6.192 7.114 1.00 0.00 C ATOM 760 O SER A 54 1.294 5.838 6.542 1.00 0.00 O ATOM 761 CB SER A 54 2.925 8.210 8.465 1.00 0.00 C ATOM 762 OG SER A 54 3.135 9.611 8.434 1.00 0.00 O ATOM 0 H SER A 54 0.918 8.128 6.265 1.00 0.00 H new ATOM 0 HA SER A 54 3.778 7.665 6.570 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.021 7.987 9.031 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.753 7.726 8.983 1.00 0.00 H new ATOM 0 HG SER A 54 3.210 9.951 9.350 1.00 0.00 H new ATOM 768 N CYS A 55 3.087 5.357 7.813 1.00 0.00 N ATOM 769 CA CYS A 55 2.748 3.946 7.952 1.00 0.00 C ATOM 770 C CYS A 55 1.709 3.742 9.051 1.00 0.00 C ATOM 771 O CYS A 55 1.896 4.146 10.199 1.00 0.00 O ATOM 772 CB CYS A 55 4.002 3.126 8.261 1.00 0.00 C ATOM 773 SG CYS A 55 3.705 1.333 8.387 1.00 0.00 S ATOM 0 H CYS A 55 3.944 5.634 8.293 1.00 0.00 H new ATOM 0 HA CYS A 55 2.324 3.605 7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.743 3.307 7.482 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.432 3.479 9.198 1.00 0.00 H new ATOM 0 HG CYS A 55 2.950 0.948 7.401 1.00 0.00 H new ATOM 778 N PRO A 56 0.587 3.100 8.694 1.00 0.00 N ATOM 779 CA PRO A 56 -0.503 2.827 9.635 1.00 0.00 C ATOM 780 C PRO A 56 -0.121 1.782 10.677 1.00 0.00 C ATOM 781 O PRO A 56 -0.945 1.377 11.497 1.00 0.00 O ATOM 782 CB PRO A 56 -1.624 2.300 8.736 1.00 0.00 C ATOM 783 CG PRO A 56 -0.924 1.737 7.548 1.00 0.00 C ATOM 784 CD PRO A 56 0.297 2.591 7.343 1.00 0.00 C ATOM 0 HA PRO A 56 -0.778 3.713 10.208 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.215 1.538 9.245 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.310 3.097 8.450 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.648 0.696 7.715 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.568 1.759 6.669 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.130 2.012 6.944 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.107 3.402 6.640 1.00 0.00 H new ATOM 792 N VAL A 57 1.136 1.349 10.641 1.00 0.00 N ATOM 793 CA VAL A 57 1.628 0.351 11.584 1.00 0.00 C ATOM 794 C VAL A 57 2.687 0.943 12.507 1.00 0.00 C ATOM 795 O VAL A 57 2.494 1.026 13.720 1.00 0.00 O ATOM 796 CB VAL A 57 2.222 -0.867 10.853 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.828 -1.844 11.849 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.159 -1.549 10.004 1.00 0.00 C ATOM 0 H VAL A 57 1.832 1.674 9.969 1.00 0.00 H new ATOM 0 HA VAL A 57 0.773 0.027 12.177 1.00 0.00 H new ATOM 0 HB VAL A 57 3.016 -0.520 10.191 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.243 -2.698 11.314 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.620 -1.348 12.410 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.056 -2.187 12.538 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.596 -2.408 9.494 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.342 -1.884 10.643 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.776 -0.845 9.265 1.00 0.00 H new ATOM 808 N CYS A 58 3.808 1.355 11.923 1.00 0.00 N ATOM 809 CA CYS A 58 4.900 1.940 12.692 1.00 0.00 C ATOM 810 C CYS A 58 4.970 3.449 12.476 1.00 0.00 C ATOM 811 O CYS A 58 5.672 4.158 13.198 1.00 0.00 O ATOM 812 CB CYS A 58 6.231 1.295 12.299 1.00 0.00 C ATOM 813 SG CYS A 58 6.727 1.607 10.574 1.00 0.00 S ATOM 0 H CYS A 58 3.984 1.294 10.920 1.00 0.00 H new ATOM 0 HA CYS A 58 4.710 1.750 13.748 1.00 0.00 H new ATOM 0 HB2 CYS A 58 7.012 1.665 12.963 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.162 0.219 12.457 1.00 0.00 H new ATOM 0 HG CYS A 58 5.683 1.535 9.802 1.00 0.00 H new ATOM 818 N ARG A 59 4.238 3.933 11.478 1.00 0.00 N ATOM 819 CA ARG A 59 4.217 5.357 11.166 1.00 0.00 C ATOM 820 C ARG A 59 5.622 5.867 10.860 1.00 0.00 C ATOM 821 O ARG A 59 6.011 6.949 11.299 1.00 0.00 O ATOM 822 CB ARG A 59 3.619 6.147 12.331 1.00 0.00 C ATOM 823 CG ARG A 59 2.172 5.790 12.630 1.00 0.00 C ATOM 824 CD ARG A 59 1.238 6.291 11.540 1.00 0.00 C ATOM 825 NE ARG A 59 0.725 7.627 11.830 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.299 7.861 12.643 1.00 0.00 C ATOM 827 NH1 ARG A 59 -0.917 6.853 13.243 1.00 0.00 N ATOM 828 NH2 ARG A 59 -0.708 9.105 12.857 1.00 0.00 N ATOM 0 H ARG A 59 3.652 3.360 10.872 1.00 0.00 H new ATOM 0 HA ARG A 59 3.596 5.501 10.282 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.219 5.972 13.224 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.683 7.212 12.108 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.075 4.708 12.725 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.880 6.221 13.587 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.767 6.305 10.587 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.404 5.598 11.431 1.00 0.00 H new ATOM 0 HE ARG A 59 1.178 8.425 11.384 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.606 5.895 13.081 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.703 7.035 13.867 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.236 9.883 12.397 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.495 9.283 13.482 1.00 0.00 H new ATOM 842 N LYS A 60 6.380 5.079 10.105 1.00 0.00 N ATOM 843 CA LYS A 60 7.742 5.450 9.738 1.00 0.00 C ATOM 844 C LYS A 60 7.746 6.663 8.813 1.00 0.00 C ATOM 845 O LYS A 60 7.467 6.546 7.620 1.00 0.00 O ATOM 846 CB LYS A 60 8.447 4.274 9.058 1.00 0.00 C ATOM 847 CG LYS A 60 9.235 3.399 10.018 1.00 0.00 C ATOM 848 CD LYS A 60 10.708 3.771 10.030 1.00 0.00 C ATOM 849 CE LYS A 60 11.410 3.309 8.762 1.00 0.00 C ATOM 850 NZ LYS A 60 12.775 3.892 8.640 1.00 0.00 N ATOM 0 H LYS A 60 6.074 4.179 9.735 1.00 0.00 H new ATOM 0 HA LYS A 60 8.279 5.710 10.650 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.704 3.661 8.548 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.122 4.659 8.293 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.825 3.499 11.023 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.125 2.353 9.732 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.811 4.851 10.131 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.191 3.322 10.898 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.478 2.221 8.760 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.815 3.592 7.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.220 3.553 7.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.708 4.930 8.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.351 3.601 9.456 1.00 0.00 H new ATOM 864 N SER A 61 8.066 7.826 9.372 1.00 0.00 N ATOM 865 CA SER A 61 8.104 9.061 8.597 1.00 0.00 C ATOM 866 C SER A 61 8.605 8.798 7.180 1.00 0.00 C ATOM 867 O SER A 61 9.779 8.491 6.971 1.00 0.00 O ATOM 868 CB SER A 61 9.001 10.092 9.284 1.00 0.00 C ATOM 869 OG SER A 61 8.565 11.412 9.010 1.00 0.00 O ATOM 0 H SER A 61 8.302 7.939 10.358 1.00 0.00 H new ATOM 0 HA SER A 61 7.089 9.455 8.538 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.998 9.921 10.361 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.029 9.968 8.944 1.00 0.00 H new ATOM 0 HG SER A 61 9.154 12.052 9.462 1.00 0.00 H new ATOM 875 N LEU A 62 7.706 8.921 6.209 1.00 0.00 N ATOM 876 CA LEU A 62 8.055 8.697 4.811 1.00 0.00 C ATOM 877 C LEU A 62 8.616 9.967 4.179 1.00 0.00 C ATOM 878 O LEU A 62 8.396 10.236 2.998 1.00 0.00 O ATOM 879 CB LEU A 62 6.829 8.223 4.028 1.00 0.00 C ATOM 880 CG LEU A 62 5.991 7.129 4.692 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.663 6.963 3.970 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.755 5.813 4.716 1.00 0.00 C ATOM 0 H LEU A 62 6.730 9.175 6.365 1.00 0.00 H new ATOM 0 HA LEU A 62 8.823 7.925 4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.186 9.083 3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.162 7.859 3.056 1.00 0.00 H new ATOM 0 HG LEU A 62 5.788 7.427 5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.080 6.181 4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.110 7.902 4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.846 6.687 2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.144 5.046 5.192 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.989 5.509 3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.680 5.940 5.278 1.00 0.00 H new