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 108:sc= 0.205 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.594 K(o=-2.1,f=-5.8) USER MOD Set 1.3: A 55 CYS SG : rot 48:sc= 0.242 USER MOD Set 1.4: A 58 CYS SG : rot -54:sc= -3.14! USER MOD Set 2.1: A 18 CYS SG : rot -172:sc= -3.06! USER MOD Set 2.2: A 21 CYS SG : rot -44:sc= 0.955 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.43! C(o=-7.8!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 132:sc= -1.27 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= -1.07 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0339 K(o=-0.034,f=-0.59) USER MOD Single : A 37 ASN : amide:sc= -2.01! C(o=-2!,f=-2.6!) USER MOD Single : A 43 SER OG : rot -26:sc= 0.588! USER MOD Single : A 51 GLN : amide:sc= -0.0892 K(o=-0.089,f=-0.73) USER MOD Single : A 52 HIS : no HD1:sc= -2.24 X(o=-2.2,f=-2.2) USER MOD Single : A 54 SER OG : rot 76:sc= 0.538 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 3.142 -15.206 0.692 1.00 0.00 N ATOM 144 CA GLY A 13 1.871 -15.311 1.384 1.00 0.00 C ATOM 145 C GLY A 13 2.026 -15.792 2.813 1.00 0.00 C ATOM 146 O GLY A 13 1.264 -16.640 3.276 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.379 -14.338 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.221 -15.998 0.841 1.00 0.00 H new ATOM 150 N SER A 14 3.018 -15.250 3.514 1.00 0.00 N ATOM 151 CA SER A 14 3.274 -15.633 4.897 1.00 0.00 C ATOM 152 C SER A 14 2.993 -14.470 5.844 1.00 0.00 C ATOM 153 O SER A 14 3.725 -13.481 5.865 1.00 0.00 O ATOM 154 CB SER A 14 4.723 -16.099 5.059 1.00 0.00 C ATOM 155 OG SER A 14 4.849 -17.480 4.770 1.00 0.00 O ATOM 0 H SER A 14 3.657 -14.545 3.146 1.00 0.00 H new ATOM 0 HA SER A 14 2.605 -16.455 5.151 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.369 -15.525 4.395 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.059 -15.905 6.078 1.00 0.00 H new ATOM 0 HG SER A 14 5.784 -17.753 4.879 1.00 0.00 H new ATOM 161 N GLY A 15 1.926 -14.596 6.626 1.00 0.00 N ATOM 162 CA GLY A 15 1.565 -13.550 7.565 1.00 0.00 C ATOM 163 C GLY A 15 1.891 -12.165 7.041 1.00 0.00 C ATOM 164 O GLY A 15 2.376 -11.310 7.784 1.00 0.00 O ATOM 0 H GLY A 15 1.304 -15.405 6.626 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.498 -13.612 7.781 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.091 -13.713 8.506 1.00 0.00 H new ATOM 168 N LEU A 16 1.625 -11.941 5.759 1.00 0.00 N ATOM 169 CA LEU A 16 1.894 -10.650 5.135 1.00 0.00 C ATOM 170 C LEU A 16 0.597 -9.888 4.879 1.00 0.00 C ATOM 171 O LEU A 16 0.618 -8.746 4.423 1.00 0.00 O ATOM 172 CB LEU A 16 2.652 -10.844 3.821 1.00 0.00 C ATOM 173 CG LEU A 16 2.219 -12.035 2.966 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.710 -12.032 2.772 1.00 0.00 C ATOM 175 CD2 LEU A 16 2.931 -12.013 1.621 1.00 0.00 C ATOM 0 H LEU A 16 1.223 -12.637 5.131 1.00 0.00 H new ATOM 0 HA LEU A 16 2.509 -10.065 5.819 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.545 -9.937 3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.712 -10.952 4.049 1.00 0.00 H new ATOM 0 HG LEU A 16 2.496 -12.952 3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.420 -12.887 2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.218 -12.096 3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.409 -11.111 2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.611 -12.868 1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.685 -11.091 1.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.008 -12.064 1.779 1.00 0.00 H new ATOM 187 N GLU A 17 -0.529 -10.529 5.179 1.00 0.00 N ATOM 188 CA GLU A 17 -1.834 -9.910 4.982 1.00 0.00 C ATOM 189 C GLU A 17 -1.789 -8.424 5.323 1.00 0.00 C ATOM 190 O GLU A 17 -1.163 -8.019 6.303 1.00 0.00 O ATOM 191 CB GLU A 17 -2.890 -10.610 5.841 1.00 0.00 C ATOM 192 CG GLU A 17 -2.523 -10.685 7.314 1.00 0.00 C ATOM 193 CD GLU A 17 -3.335 -11.722 8.065 1.00 0.00 C ATOM 194 OE1 GLU A 17 -2.925 -12.901 8.079 1.00 0.00 O ATOM 195 OE2 GLU A 17 -4.382 -11.354 8.638 1.00 0.00 O ATOM 0 H GLU A 17 -0.563 -11.475 5.559 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.102 -10.015 3.931 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.838 -10.083 5.738 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.044 -11.620 5.461 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.463 -10.920 7.409 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.675 -9.708 7.773 1.00 0.00 H new ATOM 202 N CYS A 18 -2.456 -7.615 4.507 1.00 0.00 N ATOM 203 CA CYS A 18 -2.492 -6.173 4.719 1.00 0.00 C ATOM 204 C CYS A 18 -2.984 -5.843 6.125 1.00 0.00 C ATOM 205 O CYS A 18 -4.029 -6.316 6.571 1.00 0.00 O ATOM 206 CB CYS A 18 -3.396 -5.506 3.681 1.00 0.00 C ATOM 207 SG CYS A 18 -4.058 -3.890 4.200 1.00 0.00 S ATOM 0 H CYS A 18 -2.980 -7.934 3.692 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.478 -5.789 4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.835 -5.376 2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.229 -6.173 3.458 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.940 -3.485 3.336 1.00 0.00 H new ATOM 212 N PRO A 19 -2.214 -5.010 6.841 1.00 0.00 N ATOM 213 CA PRO A 19 -2.552 -4.597 8.207 1.00 0.00 C ATOM 214 C PRO A 19 -3.763 -3.671 8.250 1.00 0.00 C ATOM 215 O PRO A 19 -4.521 -3.669 9.219 1.00 0.00 O ATOM 216 CB PRO A 19 -1.296 -3.856 8.674 1.00 0.00 C ATOM 217 CG PRO A 19 -0.654 -3.371 7.420 1.00 0.00 C ATOM 218 CD PRO A 19 -0.955 -4.407 6.373 1.00 0.00 C ATOM 0 HA PRO A 19 -2.821 -5.446 8.835 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.548 -3.027 9.336 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.630 -4.516 9.230 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.049 -2.397 7.131 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.421 -3.252 7.553 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.067 -3.959 5.385 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.158 -5.147 6.299 1.00 0.00 H new ATOM 226 N VAL A 20 -3.939 -2.885 7.192 1.00 0.00 N ATOM 227 CA VAL A 20 -5.059 -1.955 7.108 1.00 0.00 C ATOM 228 C VAL A 20 -6.384 -2.668 7.354 1.00 0.00 C ATOM 229 O VAL A 20 -7.195 -2.229 8.170 1.00 0.00 O ATOM 230 CB VAL A 20 -5.110 -1.260 5.735 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.032 -0.051 5.782 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.712 -0.857 5.290 1.00 0.00 C ATOM 0 H VAL A 20 -3.320 -2.874 6.381 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.905 -1.203 7.882 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.510 -1.964 5.006 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.055 0.427 4.803 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.038 -0.371 6.054 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.664 0.658 6.523 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.767 -0.367 4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.282 -0.170 6.019 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.084 -1.745 5.214 1.00 0.00 H new ATOM 242 N CYS A 21 -6.597 -3.771 6.644 1.00 0.00 N ATOM 243 CA CYS A 21 -7.823 -4.546 6.784 1.00 0.00 C ATOM 244 C CYS A 21 -7.553 -5.867 7.500 1.00 0.00 C ATOM 245 O CYS A 21 -8.463 -6.482 8.056 1.00 0.00 O ATOM 246 CB CYS A 21 -8.442 -4.814 5.411 1.00 0.00 C ATOM 247 SG CYS A 21 -7.256 -5.419 4.167 1.00 0.00 S ATOM 0 H CYS A 21 -5.935 -4.148 5.965 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.524 -3.965 7.383 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.242 -5.546 5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.900 -3.895 5.045 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.163 -4.719 4.233 1.00 0.00 H new ATOM 252 N LYS A 22 -6.297 -6.297 7.480 1.00 0.00 N ATOM 253 CA LYS A 22 -5.904 -7.543 8.128 1.00 0.00 C ATOM 254 C LYS A 22 -6.560 -8.740 7.446 1.00 0.00 C ATOM 255 O LYS A 22 -6.988 -9.685 8.108 1.00 0.00 O ATOM 256 CB LYS A 22 -6.286 -7.515 9.609 1.00 0.00 C ATOM 257 CG LYS A 22 -5.734 -6.313 10.357 1.00 0.00 C ATOM 258 CD LYS A 22 -4.372 -6.610 10.961 1.00 0.00 C ATOM 259 CE LYS A 22 -3.779 -5.380 11.632 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.859 -5.744 12.744 1.00 0.00 N ATOM 0 H LYS A 22 -5.533 -5.801 7.022 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.822 -7.644 8.040 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.373 -7.519 9.695 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.925 -8.426 10.086 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.654 -5.465 9.677 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.428 -6.024 11.146 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.464 -7.415 11.690 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.696 -6.962 10.182 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.239 -4.788 10.893 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.583 -4.753 12.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.476 -4.879 13.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.380 -6.287 13.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.077 -6.321 12.373 1.00 0.00 H new ATOM 274 N GLU A 23 -6.633 -8.694 6.119 1.00 0.00 N ATOM 275 CA GLU A 23 -7.235 -9.775 5.350 1.00 0.00 C ATOM 276 C GLU A 23 -6.162 -10.657 4.718 1.00 0.00 C ATOM 277 O GLU A 23 -5.776 -11.682 5.280 1.00 0.00 O ATOM 278 CB GLU A 23 -8.151 -9.209 4.262 1.00 0.00 C ATOM 279 CG GLU A 23 -9.386 -8.513 4.808 1.00 0.00 C ATOM 280 CD GLU A 23 -10.564 -9.454 4.965 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.503 -10.340 5.844 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.547 -9.306 4.209 1.00 0.00 O ATOM 0 H GLU A 23 -6.283 -7.920 5.555 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.827 -10.385 6.032 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.585 -8.503 3.654 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.462 -10.020 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.150 -8.068 5.775 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.664 -7.697 4.141 1.00 0.00 H new ATOM 289 N ASP A 24 -5.685 -10.251 3.546 1.00 0.00 N ATOM 290 CA ASP A 24 -4.656 -11.003 2.837 1.00 0.00 C ATOM 291 C ASP A 24 -4.328 -10.347 1.500 1.00 0.00 C ATOM 292 O ASP A 24 -5.023 -9.431 1.059 1.00 0.00 O ATOM 293 CB ASP A 24 -5.112 -12.446 2.613 1.00 0.00 C ATOM 294 CG ASP A 24 -6.401 -12.529 1.819 1.00 0.00 C ATOM 295 OD1 ASP A 24 -6.419 -12.052 0.665 1.00 0.00 O ATOM 296 OD2 ASP A 24 -7.392 -13.071 2.352 1.00 0.00 O ATOM 0 H ASP A 24 -5.995 -9.405 3.067 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.755 -11.006 3.451 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.329 -12.994 2.088 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.251 -12.934 3.578 1.00 0.00 H new ATOM 301 N TYR A 25 -3.265 -10.820 0.860 1.00 0.00 N ATOM 302 CA TYR A 25 -2.841 -10.276 -0.425 1.00 0.00 C ATOM 303 C TYR A 25 -3.280 -11.184 -1.571 1.00 0.00 C ATOM 304 O TYR A 25 -3.980 -12.174 -1.360 1.00 0.00 O ATOM 305 CB TYR A 25 -1.322 -10.099 -0.452 1.00 0.00 C ATOM 306 CG TYR A 25 -0.832 -8.947 0.395 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.502 -7.730 0.403 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.303 -9.075 1.187 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.058 -6.675 1.175 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.754 -8.025 1.963 1.00 0.00 C ATOM 311 CZ TYR A 25 0.071 -6.827 1.954 1.00 0.00 C ATOM 312 OH TYR A 25 0.518 -5.779 2.724 1.00 0.00 O ATOM 0 H TYR A 25 -2.681 -11.579 1.210 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.315 -9.303 -0.554 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.851 -11.019 -0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.001 -9.944 -1.482 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.386 -7.607 -0.205 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.841 -10.011 1.196 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.591 -5.736 1.169 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.637 -8.142 2.574 1.00 0.00 H new ATOM 0 HH TYR A 25 1.164 -6.109 3.383 1.00 0.00 H new ATOM 322 N ALA A 26 -2.862 -10.838 -2.784 1.00 0.00 N ATOM 323 CA ALA A 26 -3.208 -11.621 -3.964 1.00 0.00 C ATOM 324 C ALA A 26 -2.351 -11.219 -5.159 1.00 0.00 C ATOM 325 O ALA A 26 -2.220 -10.036 -5.473 1.00 0.00 O ATOM 326 CB ALA A 26 -4.685 -11.457 -4.291 1.00 0.00 C ATOM 0 H ALA A 26 -2.283 -10.020 -2.975 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.010 -12.670 -3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.930 -12.047 -5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.285 -11.800 -3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.900 -10.406 -4.485 1.00 0.00 H new ATOM 332 N LEU A 27 -1.769 -12.212 -5.823 1.00 0.00 N ATOM 333 CA LEU A 27 -0.923 -11.962 -6.986 1.00 0.00 C ATOM 334 C LEU A 27 -1.464 -10.801 -7.813 1.00 0.00 C ATOM 335 O LEU A 27 -0.725 -9.888 -8.179 1.00 0.00 O ATOM 336 CB LEU A 27 -0.828 -13.220 -7.851 1.00 0.00 C ATOM 337 CG LEU A 27 -0.011 -14.374 -7.270 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.289 -15.661 -8.032 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.474 -14.045 -7.300 1.00 0.00 C ATOM 0 H LEU A 27 -1.867 -13.197 -5.577 1.00 0.00 H new ATOM 0 HA LEU A 27 0.073 -11.697 -6.631 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.838 -13.579 -8.047 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.396 -12.944 -8.813 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.310 -14.518 -6.232 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.301 -16.472 -7.605 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.349 -15.906 -7.958 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.019 -15.529 -9.080 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.040 -14.878 -6.883 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.788 -13.873 -8.330 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.660 -13.148 -6.709 1.00 0.00 H new ATOM 351 N GLY A 28 -2.761 -10.842 -8.104 1.00 0.00 N ATOM 352 CA GLY A 28 -3.380 -9.786 -8.885 1.00 0.00 C ATOM 353 C GLY A 28 -3.607 -8.524 -8.076 1.00 0.00 C ATOM 354 O GLY A 28 -3.605 -7.422 -8.622 1.00 0.00 O ATOM 0 H GLY A 28 -3.394 -11.587 -7.813 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.749 -9.555 -9.743 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.334 -10.139 -9.277 1.00 0.00 H new ATOM 358 N GLU A 29 -3.805 -8.686 -6.772 1.00 0.00 N ATOM 359 CA GLU A 29 -4.037 -7.550 -5.888 1.00 0.00 C ATOM 360 C GLU A 29 -2.820 -6.630 -5.853 1.00 0.00 C ATOM 361 O GLU A 29 -1.736 -7.033 -5.432 1.00 0.00 O ATOM 362 CB GLU A 29 -4.365 -8.034 -4.474 1.00 0.00 C ATOM 363 CG GLU A 29 -5.831 -8.379 -4.273 1.00 0.00 C ATOM 364 CD GLU A 29 -6.084 -9.112 -2.970 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.340 -8.868 -1.998 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.026 -9.930 -2.923 1.00 0.00 O ATOM 0 H GLU A 29 -3.809 -9.592 -6.304 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.885 -6.987 -6.277 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.760 -8.913 -4.250 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.081 -7.261 -3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.422 -7.463 -4.291 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.173 -8.995 -5.105 1.00 0.00 H new ATOM 373 N SER A 30 -3.008 -5.392 -6.300 1.00 0.00 N ATOM 374 CA SER A 30 -1.926 -4.416 -6.325 1.00 0.00 C ATOM 375 C SER A 30 -1.492 -4.049 -4.908 1.00 0.00 C ATOM 376 O SER A 30 -2.188 -3.318 -4.203 1.00 0.00 O ATOM 377 CB SER A 30 -2.362 -3.158 -7.078 1.00 0.00 C ATOM 378 OG SER A 30 -1.261 -2.298 -7.316 1.00 0.00 O ATOM 0 H SER A 30 -3.900 -5.042 -6.650 1.00 0.00 H new ATOM 0 HA SER A 30 -1.078 -4.865 -6.842 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.820 -3.439 -8.027 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.122 -2.630 -6.501 1.00 0.00 H new ATOM 0 HG SER A 30 -1.566 -1.502 -7.800 1.00 0.00 H new ATOM 384 N VAL A 31 -0.337 -4.563 -4.498 1.00 0.00 N ATOM 385 CA VAL A 31 0.191 -4.290 -3.167 1.00 0.00 C ATOM 386 C VAL A 31 1.292 -3.236 -3.218 1.00 0.00 C ATOM 387 O VAL A 31 2.009 -3.120 -4.212 1.00 0.00 O ATOM 388 CB VAL A 31 0.748 -5.567 -2.511 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.329 -6.260 -1.691 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.312 -6.505 -3.568 1.00 0.00 C ATOM 0 H VAL A 31 0.251 -5.171 -5.069 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.639 -3.916 -2.568 1.00 0.00 H new ATOM 0 HB VAL A 31 1.558 -5.286 -1.838 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.083 -7.160 -1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.681 -5.586 -0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.162 -6.531 -2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.702 -7.402 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.523 -6.781 -4.268 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.116 -6.004 -4.107 1.00 0.00 H new ATOM 400 N ARG A 32 1.421 -2.470 -2.140 1.00 0.00 N ATOM 401 CA ARG A 32 2.434 -1.425 -2.061 1.00 0.00 C ATOM 402 C ARG A 32 3.349 -1.643 -0.860 1.00 0.00 C ATOM 403 O ARG A 32 2.885 -1.963 0.235 1.00 0.00 O ATOM 404 CB ARG A 32 1.772 -0.049 -1.969 1.00 0.00 C ATOM 405 CG ARG A 32 2.574 0.960 -1.163 1.00 0.00 C ATOM 406 CD ARG A 32 2.404 2.370 -1.708 1.00 0.00 C ATOM 407 NE ARG A 32 3.225 3.338 -0.986 1.00 0.00 N ATOM 408 CZ ARG A 32 3.638 4.487 -1.510 1.00 0.00 C ATOM 409 NH1 ARG A 32 3.308 4.808 -2.754 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.382 5.316 -0.790 1.00 0.00 N ATOM 0 H ARG A 32 0.836 -2.554 -1.309 1.00 0.00 H new ATOM 0 HA ARG A 32 3.037 -1.470 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.621 0.340 -2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.785 -0.159 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.255 0.931 -0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.629 0.686 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.671 2.385 -2.765 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.356 2.661 -1.640 1.00 0.00 H new ATOM 0 HE ARG A 32 3.496 3.120 -0.027 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.736 4.172 -3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.626 5.691 -3.154 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.638 5.072 0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.699 6.198 -1.193 1.00 0.00 H new ATOM 424 N GLN A 33 4.649 -1.469 -1.072 1.00 0.00 N ATOM 425 CA GLN A 33 5.628 -1.648 -0.007 1.00 0.00 C ATOM 426 C GLN A 33 6.117 -0.301 0.515 1.00 0.00 C ATOM 427 O GLN A 33 6.314 0.641 -0.254 1.00 0.00 O ATOM 428 CB GLN A 33 6.813 -2.475 -0.508 1.00 0.00 C ATOM 429 CG GLN A 33 7.763 -2.908 0.597 1.00 0.00 C ATOM 430 CD GLN A 33 8.376 -4.270 0.340 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.459 -4.720 -0.803 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.810 -4.935 1.404 1.00 0.00 N ATOM 0 H GLN A 33 5.049 -1.204 -1.972 1.00 0.00 H new ATOM 0 HA GLN A 33 5.143 -2.180 0.812 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.437 -3.361 -1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.367 -1.892 -1.244 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.558 -2.169 0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.226 -2.929 1.545 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.721 -4.524 2.333 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.232 -5.857 1.292 1.00 0.00 H new ATOM 441 N LEU A 34 6.312 -0.216 1.826 1.00 0.00 N ATOM 442 CA LEU A 34 6.778 1.017 2.452 1.00 0.00 C ATOM 443 C LEU A 34 8.278 0.956 2.724 1.00 0.00 C ATOM 444 O LEU A 34 8.882 -0.116 2.772 1.00 0.00 O ATOM 445 CB LEU A 34 6.021 1.268 3.757 1.00 0.00 C ATOM 446 CG LEU A 34 4.610 1.840 3.615 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.043 2.208 4.977 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.615 3.051 2.693 1.00 0.00 C ATOM 0 H LEU A 34 6.155 -0.986 2.476 1.00 0.00 H new ATOM 0 HA LEU A 34 6.585 1.840 1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.957 0.327 4.303 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.609 1.952 4.369 1.00 0.00 H new ATOM 0 HG LEU A 34 3.972 1.075 3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.038 2.613 4.856 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.002 1.319 5.606 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.682 2.956 5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.602 3.445 2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.268 3.820 3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.978 2.757 1.708 1.00 0.00 H new ATOM 460 N PRO A 35 8.894 2.132 2.911 1.00 0.00 N ATOM 461 CA PRO A 35 10.330 2.239 3.185 1.00 0.00 C ATOM 462 C PRO A 35 10.696 1.717 4.570 1.00 0.00 C ATOM 463 O PRO A 35 11.843 1.832 5.005 1.00 0.00 O ATOM 464 CB PRO A 35 10.598 3.743 3.092 1.00 0.00 C ATOM 465 CG PRO A 35 9.289 4.381 3.403 1.00 0.00 C ATOM 466 CD PRO A 35 8.237 3.449 2.868 1.00 0.00 C ATOM 0 HA PRO A 35 10.923 1.643 2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.367 4.052 3.800 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.948 4.022 2.098 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.171 4.527 4.477 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.213 5.364 2.937 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.335 3.468 3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.941 3.717 1.854 1.00 0.00 H new ATOM 474 N CYS A 36 9.716 1.142 5.258 1.00 0.00 N ATOM 475 CA CYS A 36 9.935 0.601 6.595 1.00 0.00 C ATOM 476 C CYS A 36 9.785 -0.917 6.598 1.00 0.00 C ATOM 477 O CYS A 36 9.716 -1.542 7.656 1.00 0.00 O ATOM 478 CB CYS A 36 8.950 1.224 7.586 1.00 0.00 C ATOM 479 SG CYS A 36 7.231 1.287 6.988 1.00 0.00 S ATOM 0 H CYS A 36 8.762 1.038 4.912 1.00 0.00 H new ATOM 0 HA CYS A 36 10.952 0.848 6.899 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.979 0.656 8.516 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.279 2.236 7.820 1.00 0.00 H new ATOM 0 HG CYS A 36 6.516 0.412 7.630 1.00 0.00 H new ATOM 484 N ASN A 37 9.736 -1.505 5.407 1.00 0.00 N ATOM 485 CA ASN A 37 9.594 -2.950 5.273 1.00 0.00 C ATOM 486 C ASN A 37 8.170 -3.389 5.598 1.00 0.00 C ATOM 487 O ASN A 37 7.952 -4.473 6.141 1.00 0.00 O ATOM 488 CB ASN A 37 10.585 -3.668 6.192 1.00 0.00 C ATOM 489 CG ASN A 37 11.845 -2.858 6.429 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.150 -2.483 7.561 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.583 -2.585 5.360 1.00 0.00 N ATOM 0 H ASN A 37 9.793 -1.003 4.521 1.00 0.00 H new ATOM 0 HA ASN A 37 9.810 -3.217 4.239 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.105 -3.876 7.148 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.852 -4.630 5.754 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.442 -2.044 5.458 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.291 -2.917 4.441 1.00 0.00 H new ATOM 498 N HIS A 38 7.204 -2.541 5.263 1.00 0.00 N ATOM 499 CA HIS A 38 5.799 -2.842 5.519 1.00 0.00 C ATOM 500 C HIS A 38 4.972 -2.696 4.245 1.00 0.00 C ATOM 501 O HIS A 38 4.994 -1.650 3.595 1.00 0.00 O ATOM 502 CB HIS A 38 5.248 -1.921 6.607 1.00 0.00 C ATOM 503 CG HIS A 38 5.775 -2.228 7.975 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.197 -1.254 8.856 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.946 -3.410 8.613 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.606 -1.824 9.975 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.464 -3.131 9.854 1.00 0.00 N ATOM 0 H HIS A 38 7.367 -1.640 4.814 1.00 0.00 H new ATOM 0 HA HIS A 38 5.730 -3.875 5.860 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.492 -0.889 6.356 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.161 -1.997 6.620 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.718 -4.389 8.219 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.991 -1.308 10.842 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.701 -3.821 10.567 1.00 0.00 H new ATOM 515 N LEU A 39 4.244 -3.750 3.895 1.00 0.00 N ATOM 516 CA LEU A 39 3.409 -3.740 2.698 1.00 0.00 C ATOM 517 C LEU A 39 1.962 -3.408 3.047 1.00 0.00 C ATOM 518 O LEU A 39 1.526 -3.601 4.182 1.00 0.00 O ATOM 519 CB LEU A 39 3.478 -5.095 1.992 1.00 0.00 C ATOM 520 CG LEU A 39 4.683 -5.315 1.077 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.054 -6.789 1.027 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.395 -4.787 -0.321 1.00 0.00 C ATOM 0 H LEU A 39 4.214 -4.623 4.422 1.00 0.00 H new ATOM 0 HA LEU A 39 3.788 -2.969 2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.475 -5.878 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.571 -5.221 1.401 1.00 0.00 H new ATOM 0 HG LEU A 39 5.530 -4.763 1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.914 -6.926 0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.304 -7.135 2.030 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.211 -7.364 0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.264 -4.952 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.534 -5.311 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.180 -3.720 -0.270 1.00 0.00 H new ATOM 534 N PHE A 40 1.220 -2.911 2.062 1.00 0.00 N ATOM 535 CA PHE A 40 -0.179 -2.554 2.264 1.00 0.00 C ATOM 536 C PHE A 40 -0.928 -2.518 0.936 1.00 0.00 C ATOM 537 O PHE A 40 -0.377 -2.118 -0.090 1.00 0.00 O ATOM 538 CB PHE A 40 -0.285 -1.195 2.960 1.00 0.00 C ATOM 539 CG PHE A 40 0.563 -1.086 4.195 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.936 -0.923 4.096 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.012 -1.146 5.454 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.719 -0.823 5.230 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.766 -1.045 6.592 1.00 0.00 C ATOM 544 CZ PHE A 40 2.133 -0.883 6.480 1.00 0.00 C ATOM 0 H PHE A 40 1.565 -2.747 1.116 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.635 -3.315 2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.006 -0.413 2.259 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.326 -1.013 3.227 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.399 -0.874 3.121 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.080 -1.273 5.547 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.788 -0.698 5.140 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.305 -1.093 7.568 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.743 -0.803 7.368 1.00 0.00 H new ATOM 554 N HIS A 41 -2.189 -2.938 0.963 1.00 0.00 N ATOM 555 CA HIS A 41 -3.016 -2.954 -0.239 1.00 0.00 C ATOM 556 C HIS A 41 -2.990 -1.596 -0.934 1.00 0.00 C ATOM 557 O HIS A 41 -3.135 -0.556 -0.291 1.00 0.00 O ATOM 558 CB HIS A 41 -4.455 -3.335 0.111 1.00 0.00 C ATOM 559 CG HIS A 41 -4.637 -4.794 0.394 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.365 -5.268 1.464 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.180 -5.886 -0.263 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.349 -6.589 1.455 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.636 -6.989 0.417 1.00 0.00 N ATOM 0 H HIS A 41 -2.660 -3.272 1.804 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.608 -3.699 -0.922 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.772 -2.762 0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.108 -3.049 -0.713 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.571 -5.889 -1.155 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.836 -7.232 2.173 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.454 -7.960 0.162 1.00 0.00 H new ATOM 571 N ASP A 42 -2.805 -1.613 -2.249 1.00 0.00 N ATOM 572 CA ASP A 42 -2.761 -0.383 -3.031 1.00 0.00 C ATOM 573 C ASP A 42 -4.070 0.391 -2.901 1.00 0.00 C ATOM 574 O ASP A 42 -4.177 1.529 -3.356 1.00 0.00 O ATOM 575 CB ASP A 42 -2.486 -0.699 -4.502 1.00 0.00 C ATOM 576 CG ASP A 42 -2.474 0.545 -5.369 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.879 1.558 -4.944 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.060 0.507 -6.471 1.00 0.00 O ATOM 0 H ASP A 42 -2.683 -2.465 -2.796 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.953 0.237 -2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.526 -1.208 -4.588 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.246 -1.388 -4.871 1.00 0.00 H new ATOM 583 N SER A 43 -5.062 -0.236 -2.277 1.00 0.00 N ATOM 584 CA SER A 43 -6.365 0.392 -2.091 1.00 0.00 C ATOM 585 C SER A 43 -6.600 0.730 -0.622 1.00 0.00 C ATOM 586 O SER A 43 -7.597 1.362 -0.270 1.00 0.00 O ATOM 587 CB SER A 43 -7.476 -0.530 -2.598 1.00 0.00 C ATOM 588 OG SER A 43 -8.755 -0.024 -2.254 1.00 0.00 O ATOM 0 H SER A 43 -4.988 -1.178 -1.892 1.00 0.00 H new ATOM 0 HA SER A 43 -6.380 1.318 -2.666 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.401 -0.633 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.349 -1.526 -2.173 1.00 0.00 H new ATOM 0 HG SER A 43 -8.680 0.540 -1.456 1.00 0.00 H new ATOM 594 N CYS A 44 -5.676 0.304 0.232 1.00 0.00 N ATOM 595 CA CYS A 44 -5.780 0.560 1.663 1.00 0.00 C ATOM 596 C CYS A 44 -4.764 1.610 2.104 1.00 0.00 C ATOM 597 O CYS A 44 -5.025 2.397 3.014 1.00 0.00 O ATOM 598 CB CYS A 44 -5.567 -0.734 2.451 1.00 0.00 C ATOM 599 SG CYS A 44 -6.890 -1.966 2.229 1.00 0.00 S ATOM 0 H CYS A 44 -4.846 -0.221 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.781 0.941 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.618 -1.178 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.484 -0.492 3.511 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.363 -3.128 1.980 1.00 0.00 H new ATOM 604 N ILE A 45 -3.606 1.615 1.452 1.00 0.00 N ATOM 605 CA ILE A 45 -2.552 2.568 1.775 1.00 0.00 C ATOM 606 C ILE A 45 -2.735 3.872 1.006 1.00 0.00 C ATOM 607 O ILE A 45 -2.648 4.960 1.577 1.00 0.00 O ATOM 608 CB ILE A 45 -1.158 1.993 1.463 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.116 2.576 2.419 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.778 2.281 0.018 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.400 2.281 3.875 1.00 0.00 C ATOM 0 H ILE A 45 -3.374 0.970 0.697 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.623 2.766 2.844 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.187 0.912 1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.865 2.178 2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.069 3.656 2.278 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.210 1.869 -0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.509 1.823 -0.649 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.763 3.358 -0.146 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.379 2.725 4.495 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.367 2.703 4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.418 1.202 4.031 1.00 0.00 H new ATOM 623 N VAL A 46 -2.992 3.756 -0.293 1.00 0.00 N ATOM 624 CA VAL A 46 -3.191 4.926 -1.140 1.00 0.00 C ATOM 625 C VAL A 46 -4.032 5.982 -0.431 1.00 0.00 C ATOM 626 O VAL A 46 -3.616 7.128 -0.257 1.00 0.00 O ATOM 627 CB VAL A 46 -3.876 4.547 -2.467 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.768 5.681 -2.950 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.837 4.191 -3.519 1.00 0.00 C ATOM 0 H VAL A 46 -3.067 2.864 -0.782 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.203 5.335 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.502 3.671 -2.296 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.243 5.395 -3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.534 5.885 -2.202 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.166 6.576 -3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.338 3.926 -4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.184 5.047 -3.689 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.244 3.345 -3.173 1.00 0.00 H new ATOM 639 N PRO A 47 -5.243 5.589 -0.009 1.00 0.00 N ATOM 640 CA PRO A 47 -6.167 6.487 0.689 1.00 0.00 C ATOM 641 C PRO A 47 -5.685 6.838 2.093 1.00 0.00 C ATOM 642 O PRO A 47 -6.171 7.788 2.707 1.00 0.00 O ATOM 643 CB PRO A 47 -7.465 5.677 0.757 1.00 0.00 C ATOM 644 CG PRO A 47 -7.028 4.255 0.690 1.00 0.00 C ATOM 645 CD PRO A 47 -5.803 4.238 -0.182 1.00 0.00 C ATOM 0 HA PRO A 47 -6.271 7.443 0.176 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.011 5.880 1.678 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.131 5.926 -0.069 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.804 3.868 1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.813 3.625 0.272 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.098 3.468 0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.054 4.037 -1.224 1.00 0.00 H new ATOM 653 N TRP A 48 -4.728 6.066 2.594 1.00 0.00 N ATOM 654 CA TRP A 48 -4.180 6.296 3.926 1.00 0.00 C ATOM 655 C TRP A 48 -3.114 7.386 3.895 1.00 0.00 C ATOM 656 O TRP A 48 -3.241 8.412 4.564 1.00 0.00 O ATOM 657 CB TRP A 48 -3.587 5.002 4.487 1.00 0.00 C ATOM 658 CG TRP A 48 -2.848 5.197 5.776 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.505 5.395 5.928 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.409 5.212 7.093 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.198 5.531 7.261 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.349 5.424 7.996 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.705 5.069 7.597 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.547 5.494 9.372 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -4.899 5.139 8.963 1.00 0.00 C ATOM 666 CH2 TRP A 48 -3.825 5.350 9.838 1.00 0.00 C ATOM 0 H TRP A 48 -4.315 5.276 2.099 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.992 6.626 4.574 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.389 4.281 4.642 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.909 4.572 3.750 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.790 5.438 5.120 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.264 5.686 7.641 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.539 4.907 6.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.721 5.656 10.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -5.896 5.029 9.364 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.010 5.400 10.901 1.00 0.00 H new ATOM 677 N LEU A 49 -2.063 7.158 3.115 1.00 0.00 N ATOM 678 CA LEU A 49 -0.974 8.122 2.996 1.00 0.00 C ATOM 679 C LEU A 49 -1.504 9.496 2.601 1.00 0.00 C ATOM 680 O LEU A 49 -0.949 10.522 2.992 1.00 0.00 O ATOM 681 CB LEU A 49 0.049 7.641 1.966 1.00 0.00 C ATOM 682 CG LEU A 49 0.443 6.166 2.048 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.428 5.814 0.945 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.032 5.847 3.414 1.00 0.00 C ATOM 0 H LEU A 49 -1.942 6.314 2.555 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.489 8.207 3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.350 7.835 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.951 8.244 2.071 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.454 5.562 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.697 4.760 1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.970 6.004 -0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.324 6.425 1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.307 4.793 3.455 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.918 6.460 3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.294 6.059 4.187 1.00 0.00 H new ATOM 696 N GLU A 50 -2.583 9.508 1.824 1.00 0.00 N ATOM 697 CA GLU A 50 -3.189 10.757 1.378 1.00 0.00 C ATOM 698 C GLU A 50 -3.874 11.474 2.537 1.00 0.00 C ATOM 699 O GLU A 50 -4.460 12.542 2.359 1.00 0.00 O ATOM 700 CB GLU A 50 -4.199 10.489 0.260 1.00 0.00 C ATOM 701 CG GLU A 50 -3.556 10.148 -1.073 1.00 0.00 C ATOM 702 CD GLU A 50 -4.525 10.261 -2.234 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.052 11.370 -2.461 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.757 9.240 -2.915 1.00 0.00 O ATOM 0 H GLU A 50 -3.055 8.667 1.491 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.396 11.399 0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.851 9.668 0.560 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.831 11.368 0.134 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.710 10.813 -1.245 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.160 9.133 -1.032 1.00 0.00 H new ATOM 711 N GLN A 51 -3.796 10.879 3.723 1.00 0.00 N ATOM 712 CA GLN A 51 -4.410 11.460 4.911 1.00 0.00 C ATOM 713 C GLN A 51 -3.405 11.549 6.055 1.00 0.00 C ATOM 714 O GLN A 51 -3.360 12.543 6.780 1.00 0.00 O ATOM 715 CB GLN A 51 -5.621 10.632 5.342 1.00 0.00 C ATOM 716 CG GLN A 51 -6.909 11.021 4.634 1.00 0.00 C ATOM 717 CD GLN A 51 -8.138 10.788 5.490 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.138 11.072 6.688 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.197 10.270 4.877 1.00 0.00 N ATOM 0 H GLN A 51 -3.314 9.995 3.887 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.740 12.469 4.663 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.416 9.578 5.152 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.761 10.741 6.418 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.861 12.073 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.999 10.448 3.711 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.153 10.050 3.882 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.054 10.093 5.401 1.00 0.00 H new ATOM 728 N HIS A 52 -2.601 10.502 6.211 1.00 0.00 N ATOM 729 CA HIS A 52 -1.596 10.462 7.268 1.00 0.00 C ATOM 730 C HIS A 52 -0.191 10.580 6.686 1.00 0.00 C ATOM 731 O HIS A 52 0.757 10.925 7.392 1.00 0.00 O ATOM 732 CB HIS A 52 -1.721 9.166 8.070 1.00 0.00 C ATOM 733 CG HIS A 52 -3.133 8.817 8.427 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.669 9.037 9.679 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.122 8.261 7.689 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.926 8.630 9.694 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.225 8.156 8.499 1.00 0.00 N ATOM 0 H HIS A 52 -2.626 9.671 5.620 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.768 11.310 7.932 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.288 8.348 7.494 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.135 9.256 8.985 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.056 7.957 6.655 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.595 8.677 10.540 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.129 7.774 8.222 1.00 0.00 H new ATOM 745 N ASP A 53 -0.064 10.290 5.395 1.00 0.00 N ATOM 746 CA ASP A 53 1.225 10.365 4.718 1.00 0.00 C ATOM 747 C ASP A 53 2.292 9.598 5.495 1.00 0.00 C ATOM 748 O ASP A 53 3.465 9.970 5.488 1.00 0.00 O ATOM 749 CB ASP A 53 1.652 11.823 4.546 1.00 0.00 C ATOM 750 CG ASP A 53 2.089 12.457 5.852 1.00 0.00 C ATOM 751 OD1 ASP A 53 3.273 12.307 6.217 1.00 0.00 O ATOM 752 OD2 ASP A 53 1.246 13.103 6.509 1.00 0.00 O ATOM 0 H ASP A 53 -0.838 10.001 4.797 1.00 0.00 H new ATOM 0 HA ASP A 53 1.117 9.908 3.734 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.470 11.876 3.828 1.00 0.00 H new ATOM 0 HB3 ASP A 53 0.823 12.394 4.128 1.00 0.00 H new ATOM 757 N SER A 54 1.875 8.528 6.164 1.00 0.00 N ATOM 758 CA SER A 54 2.793 7.712 6.949 1.00 0.00 C ATOM 759 C SER A 54 2.314 6.265 7.016 1.00 0.00 C ATOM 760 O SER A 54 1.252 5.926 6.493 1.00 0.00 O ATOM 761 CB SER A 54 2.932 8.281 8.363 1.00 0.00 C ATOM 762 OG SER A 54 3.218 9.668 8.329 1.00 0.00 O ATOM 0 H SER A 54 0.907 8.206 6.178 1.00 0.00 H new ATOM 0 HA SER A 54 3.766 7.731 6.459 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.010 8.110 8.919 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.726 7.756 8.893 1.00 0.00 H new ATOM 0 HG SER A 54 2.402 10.165 8.111 1.00 0.00 H new ATOM 768 N CYS A 55 3.105 5.416 7.662 1.00 0.00 N ATOM 769 CA CYS A 55 2.764 4.005 7.798 1.00 0.00 C ATOM 770 C CYS A 55 1.682 3.806 8.855 1.00 0.00 C ATOM 771 O CYS A 55 1.809 4.242 9.999 1.00 0.00 O ATOM 772 CB CYS A 55 4.007 3.191 8.165 1.00 0.00 C ATOM 773 SG CYS A 55 3.706 1.401 8.313 1.00 0.00 S ATOM 0 H CYS A 55 3.987 5.680 8.100 1.00 0.00 H new ATOM 0 HA CYS A 55 2.379 3.656 6.840 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.774 3.358 7.409 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.405 3.561 9.110 1.00 0.00 H new ATOM 0 HG CYS A 55 3.032 0.987 7.281 1.00 0.00 H new ATOM 778 N PRO A 56 0.591 3.131 8.465 1.00 0.00 N ATOM 779 CA PRO A 56 -0.535 2.857 9.363 1.00 0.00 C ATOM 780 C PRO A 56 -0.178 1.847 10.448 1.00 0.00 C ATOM 781 O PRO A 56 -1.030 1.444 11.240 1.00 0.00 O ATOM 782 CB PRO A 56 -1.603 2.284 8.429 1.00 0.00 C ATOM 783 CG PRO A 56 -0.839 1.707 7.289 1.00 0.00 C ATOM 784 CD PRO A 56 0.372 2.582 7.116 1.00 0.00 C ATOM 0 HA PRO A 56 -0.855 3.750 9.900 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.201 1.523 8.931 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.292 3.059 8.092 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.550 0.677 7.495 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.443 1.693 6.382 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.234 2.012 6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.197 3.371 6.385 1.00 0.00 H new ATOM 792 N VAL A 57 1.088 1.442 10.481 1.00 0.00 N ATOM 793 CA VAL A 57 1.558 0.480 11.470 1.00 0.00 C ATOM 794 C VAL A 57 2.612 1.099 12.381 1.00 0.00 C ATOM 795 O VAL A 57 2.393 1.263 13.581 1.00 0.00 O ATOM 796 CB VAL A 57 2.147 -0.774 10.798 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.697 -1.732 11.843 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.098 -1.458 9.934 1.00 0.00 C ATOM 0 H VAL A 57 1.807 1.766 9.833 1.00 0.00 H new ATOM 0 HA VAL A 57 0.693 0.190 12.066 1.00 0.00 H new ATOM 0 HB VAL A 57 2.971 -0.467 10.154 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.109 -2.612 11.349 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.482 -1.236 12.414 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.895 -2.036 12.516 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.532 -2.342 9.467 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.252 -1.753 10.554 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.758 -0.769 9.161 1.00 0.00 H new ATOM 808 N CYS A 58 3.759 1.441 11.802 1.00 0.00 N ATOM 809 CA CYS A 58 4.849 2.042 12.560 1.00 0.00 C ATOM 810 C CYS A 58 4.849 3.560 12.402 1.00 0.00 C ATOM 811 O CYS A 58 5.503 4.273 13.163 1.00 0.00 O ATOM 812 CB CYS A 58 6.192 1.471 12.101 1.00 0.00 C ATOM 813 SG CYS A 58 6.731 2.060 10.464 1.00 0.00 S ATOM 0 H CYS A 58 3.957 1.312 10.810 1.00 0.00 H new ATOM 0 HA CYS A 58 4.701 1.804 13.613 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.954 1.728 12.837 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.124 0.383 12.079 1.00 0.00 H new ATOM 0 HG CYS A 58 5.795 1.832 9.591 1.00 0.00 H new ATOM 818 N ARG A 59 4.111 4.046 11.410 1.00 0.00 N ATOM 819 CA ARG A 59 4.026 5.478 11.152 1.00 0.00 C ATOM 820 C ARG A 59 5.412 6.072 10.920 1.00 0.00 C ATOM 821 O ARG A 59 5.756 7.113 11.479 1.00 0.00 O ATOM 822 CB ARG A 59 3.344 6.190 12.322 1.00 0.00 C ATOM 823 CG ARG A 59 1.860 5.884 12.440 1.00 0.00 C ATOM 824 CD ARG A 59 1.619 4.557 13.143 1.00 0.00 C ATOM 825 NE ARG A 59 1.672 4.690 14.596 1.00 0.00 N ATOM 826 CZ ARG A 59 0.652 5.117 15.333 1.00 0.00 C ATOM 827 NH1 ARG A 59 -0.494 5.449 14.755 1.00 0.00 N ATOM 828 NH2 ARG A 59 0.777 5.211 16.651 1.00 0.00 N ATOM 0 H ARG A 59 3.563 3.469 10.772 1.00 0.00 H new ATOM 0 HA ARG A 59 3.431 5.624 10.250 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.840 5.904 13.249 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.477 7.266 12.209 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.365 6.684 12.991 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.413 5.857 11.446 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.646 4.163 12.850 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.366 3.833 12.818 1.00 0.00 H new ATOM 0 HE ARG A 59 2.540 4.442 15.071 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.594 5.377 13.742 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.276 5.776 15.323 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.657 4.955 17.099 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.007 5.539 17.216 1.00 0.00 H new ATOM 842 N LYS A 60 6.206 5.402 10.091 1.00 0.00 N ATOM 843 CA LYS A 60 7.555 5.862 9.783 1.00 0.00 C ATOM 844 C LYS A 60 7.521 7.027 8.798 1.00 0.00 C ATOM 845 O LYS A 60 7.051 6.884 7.670 1.00 0.00 O ATOM 846 CB LYS A 60 8.387 4.716 9.204 1.00 0.00 C ATOM 847 CG LYS A 60 9.129 3.911 10.258 1.00 0.00 C ATOM 848 CD LYS A 60 10.515 4.477 10.518 1.00 0.00 C ATOM 849 CE LYS A 60 10.975 4.191 11.940 1.00 0.00 C ATOM 850 NZ LYS A 60 12.091 5.086 12.352 1.00 0.00 N ATOM 0 H LYS A 60 5.938 4.538 9.620 1.00 0.00 H new ATOM 0 HA LYS A 60 8.015 6.205 10.710 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.732 4.049 8.644 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.108 5.123 8.495 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.556 3.908 11.185 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.213 2.874 9.933 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.224 4.046 9.811 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.508 5.553 10.346 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.137 4.317 12.625 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.296 3.152 12.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.376 4.860 13.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.900 4.948 11.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.777 6.076 12.304 1.00 0.00 H new ATOM 864 N SER A 61 8.024 8.178 9.233 1.00 0.00 N ATOM 865 CA SER A 61 8.049 9.368 8.390 1.00 0.00 C ATOM 866 C SER A 61 8.518 9.025 6.979 1.00 0.00 C ATOM 867 O SER A 61 9.690 8.713 6.761 1.00 0.00 O ATOM 868 CB SER A 61 8.964 10.431 9.000 1.00 0.00 C ATOM 869 OG SER A 61 8.531 11.736 8.654 1.00 0.00 O ATOM 0 H SER A 61 8.419 8.312 10.164 1.00 0.00 H new ATOM 0 HA SER A 61 7.035 9.763 8.330 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.978 10.325 10.085 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.986 10.279 8.652 1.00 0.00 H new ATOM 0 HG SER A 61 9.131 12.397 9.057 1.00 0.00 H new ATOM 875 N LEU A 62 7.596 9.084 6.025 1.00 0.00 N ATOM 876 CA LEU A 62 7.914 8.780 4.634 1.00 0.00 C ATOM 877 C LEU A 62 8.436 10.018 3.912 1.00 0.00 C ATOM 878 O LEU A 62 8.120 10.248 2.744 1.00 0.00 O ATOM 879 CB LEU A 62 6.677 8.239 3.915 1.00 0.00 C ATOM 880 CG LEU A 62 5.902 7.141 4.645 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.590 6.851 3.934 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.743 5.877 4.753 1.00 0.00 C ATOM 0 H LEU A 62 6.622 9.339 6.189 1.00 0.00 H new ATOM 0 HA LEU A 62 8.695 8.020 4.623 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.998 9.071 3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.986 7.853 2.943 1.00 0.00 H new ATOM 0 HG LEU A 62 5.676 7.491 5.652 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.052 6.067 4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.982 7.755 3.909 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.793 6.522 2.915 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.176 5.106 5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.000 5.524 3.754 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.656 6.094 5.307 1.00 0.00 H new