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 111:sc= 0.0109 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.568 K(o=0.17,f=-3.2) USER MOD Set 1.3: A 55 CYS SG : rot 49:sc= 0.377 USER MOD Set 1.4: A 58 CYS SG : rot -42:sc= -0.79 USER MOD Set 2.1: A 18 CYS SG : rot -170:sc= -2.39! USER MOD Set 2.2: A 21 CYS SG : rot -44:sc= 0.908 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -4.23! C(o=-6.9!,f=-15!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.14 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= -0.0385 K(o=-0.038,f=-0.64) USER MOD Single : A 37 ASN : amide:sc= -2.37! C(o=-2.4!,f=-2.7!) USER MOD Single : A 43 SER OG : rot -5:sc= 0.598! USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -2.22 X(o=-2.2,f=-2.3) USER MOD Single : A 54 SER OG : rot 70:sc= 0.289 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 2.905 -15.367 0.623 1.00 0.00 N ATOM 144 CA GLY A 13 1.732 -15.212 1.463 1.00 0.00 C ATOM 145 C GLY A 13 1.977 -15.660 2.890 1.00 0.00 C ATOM 146 O GLY A 13 1.145 -16.344 3.485 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.424 -14.167 1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.908 -15.788 1.041 1.00 0.00 H new ATOM 150 N SER A 14 3.125 -15.276 3.441 1.00 0.00 N ATOM 151 CA SER A 14 3.480 -15.648 4.805 1.00 0.00 C ATOM 152 C SER A 14 3.219 -14.493 5.768 1.00 0.00 C ATOM 153 O SER A 14 3.978 -13.526 5.815 1.00 0.00 O ATOM 154 CB SER A 14 4.951 -16.064 4.876 1.00 0.00 C ATOM 155 OG SER A 14 5.212 -16.815 6.049 1.00 0.00 O ATOM 0 H SER A 14 3.824 -14.708 2.963 1.00 0.00 H new ATOM 0 HA SER A 14 2.856 -16.492 5.100 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.208 -16.655 3.997 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.584 -15.177 4.860 1.00 0.00 H new ATOM 0 HG SER A 14 6.158 -17.070 6.070 1.00 0.00 H new ATOM 161 N GLY A 15 2.139 -14.603 6.535 1.00 0.00 N ATOM 162 CA GLY A 15 1.796 -13.563 7.487 1.00 0.00 C ATOM 163 C GLY A 15 2.132 -12.176 6.976 1.00 0.00 C ATOM 164 O GLY A 15 2.746 -11.376 7.684 1.00 0.00 O ATOM 0 H GLY A 15 1.495 -15.394 6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.730 -13.616 7.711 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.327 -13.741 8.422 1.00 0.00 H new ATOM 168 N LEU A 16 1.731 -11.889 5.742 1.00 0.00 N ATOM 169 CA LEU A 16 1.995 -10.589 5.135 1.00 0.00 C ATOM 170 C LEU A 16 0.693 -9.840 4.866 1.00 0.00 C ATOM 171 O LEU A 16 0.708 -8.694 4.418 1.00 0.00 O ATOM 172 CB LEU A 16 2.776 -10.761 3.831 1.00 0.00 C ATOM 173 CG LEU A 16 2.377 -11.955 2.963 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.873 -11.977 2.743 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.113 -11.915 1.631 1.00 0.00 C ATOM 0 H LEU A 16 1.222 -12.539 5.143 1.00 0.00 H new ATOM 0 HA LEU A 16 2.593 -10.004 5.834 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.661 -9.853 3.239 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.835 -10.851 4.074 1.00 0.00 H new ATOM 0 HG LEU A 16 2.660 -12.869 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.608 -12.834 2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.366 -12.054 3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.565 -11.059 2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.817 -12.772 1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.862 -10.995 1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.188 -11.950 1.808 1.00 0.00 H new ATOM 187 N GLU A 17 -0.429 -10.495 5.145 1.00 0.00 N ATOM 188 CA GLU A 17 -1.739 -9.889 4.934 1.00 0.00 C ATOM 189 C GLU A 17 -1.714 -8.404 5.282 1.00 0.00 C ATOM 190 O GLU A 17 -1.079 -7.993 6.254 1.00 0.00 O ATOM 191 CB GLU A 17 -2.798 -10.604 5.776 1.00 0.00 C ATOM 192 CG GLU A 17 -2.521 -10.558 7.269 1.00 0.00 C ATOM 193 CD GLU A 17 -3.426 -11.484 8.059 1.00 0.00 C ATOM 194 OE1 GLU A 17 -3.462 -12.691 7.742 1.00 0.00 O ATOM 195 OE2 GLU A 17 -4.097 -11.000 8.994 1.00 0.00 O ATOM 0 H GLU A 17 -0.458 -11.444 5.517 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.993 -9.993 3.879 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.771 -10.152 5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.861 -11.645 5.458 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.481 -10.830 7.450 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.650 -9.537 7.627 1.00 0.00 H new ATOM 202 N CYS A 18 -2.408 -7.602 4.481 1.00 0.00 N ATOM 203 CA CYS A 18 -2.466 -6.163 4.702 1.00 0.00 C ATOM 204 C CYS A 18 -2.961 -5.848 6.111 1.00 0.00 C ATOM 205 O CYS A 18 -4.000 -6.336 6.555 1.00 0.00 O ATOM 206 CB CYS A 18 -3.383 -5.503 3.669 1.00 0.00 C ATOM 207 SG CYS A 18 -4.041 -3.885 4.185 1.00 0.00 S ATOM 0 H CYS A 18 -2.938 -7.926 3.672 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.458 -5.764 4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.832 -5.379 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.217 -6.172 3.459 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.967 -3.508 3.354 1.00 0.00 H new ATOM 212 N PRO A 19 -2.199 -5.013 6.833 1.00 0.00 N ATOM 213 CA PRO A 19 -2.540 -4.613 8.201 1.00 0.00 C ATOM 214 C PRO A 19 -3.760 -3.701 8.252 1.00 0.00 C ATOM 215 O PRO A 19 -4.524 -3.722 9.217 1.00 0.00 O ATOM 216 CB PRO A 19 -1.291 -3.863 8.673 1.00 0.00 C ATOM 217 CG PRO A 19 -0.655 -3.362 7.423 1.00 0.00 C ATOM 218 CD PRO A 19 -0.947 -4.393 6.368 1.00 0.00 C ATOM 0 HA PRO A 19 -2.800 -5.470 8.823 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.551 -3.042 9.341 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.618 -4.521 9.223 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.060 -2.390 7.141 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.419 -3.233 7.556 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.065 -3.939 5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.143 -5.124 6.287 1.00 0.00 H new ATOM 226 N VAL A 20 -3.938 -2.899 7.207 1.00 0.00 N ATOM 227 CA VAL A 20 -5.068 -1.980 7.132 1.00 0.00 C ATOM 228 C VAL A 20 -6.385 -2.707 7.375 1.00 0.00 C ATOM 229 O VAL A 20 -7.197 -2.284 8.199 1.00 0.00 O ATOM 230 CB VAL A 20 -5.128 -1.276 5.763 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.110 -0.115 5.803 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.744 -0.800 5.348 1.00 0.00 C ATOM 0 H VAL A 20 -3.314 -2.867 6.401 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.920 -1.232 7.911 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.479 -1.992 5.020 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.139 0.371 4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.103 -0.487 6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.792 0.605 6.557 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.805 -0.305 4.379 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.363 -0.099 6.090 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.071 -1.655 5.277 1.00 0.00 H new ATOM 242 N CYS A 21 -6.592 -3.804 6.654 1.00 0.00 N ATOM 243 CA CYS A 21 -7.811 -4.592 6.791 1.00 0.00 C ATOM 244 C CYS A 21 -7.528 -5.913 7.500 1.00 0.00 C ATOM 245 O CYS A 21 -8.432 -6.541 8.052 1.00 0.00 O ATOM 246 CB CYS A 21 -8.427 -4.859 5.417 1.00 0.00 C ATOM 247 SG CYS A 21 -7.236 -5.447 4.170 1.00 0.00 S ATOM 0 H CYS A 21 -5.930 -4.168 5.968 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.518 -4.021 7.394 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.220 -5.599 5.524 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.893 -3.942 5.055 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.151 -4.734 4.236 1.00 0.00 H new ATOM 252 N LYS A 22 -6.266 -6.330 7.480 1.00 0.00 N ATOM 253 CA LYS A 22 -5.862 -7.576 8.122 1.00 0.00 C ATOM 254 C LYS A 22 -6.506 -8.776 7.435 1.00 0.00 C ATOM 255 O LYS A 22 -6.932 -9.724 8.093 1.00 0.00 O ATOM 256 CB LYS A 22 -6.243 -7.558 9.604 1.00 0.00 C ATOM 257 CG LYS A 22 -5.728 -6.339 10.349 1.00 0.00 C ATOM 258 CD LYS A 22 -4.354 -6.591 10.947 1.00 0.00 C ATOM 259 CE LYS A 22 -3.824 -5.359 11.665 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.912 -5.719 12.785 1.00 0.00 N ATOM 0 H LYS A 22 -5.506 -5.824 7.026 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.779 -7.666 8.033 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.329 -7.595 9.692 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.853 -8.457 10.082 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.679 -5.489 9.668 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.428 -6.073 11.141 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.408 -7.426 11.646 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.660 -6.880 10.158 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.294 -4.725 10.955 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.660 -4.776 12.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.572 -4.852 13.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.425 -6.303 13.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.101 -6.254 12.414 1.00 0.00 H new ATOM 274 N GLU A 23 -6.572 -8.727 6.108 1.00 0.00 N ATOM 275 CA GLU A 23 -7.164 -9.812 5.333 1.00 0.00 C ATOM 276 C GLU A 23 -6.082 -10.674 4.690 1.00 0.00 C ATOM 277 O GLU A 23 -5.690 -11.706 5.236 1.00 0.00 O ATOM 278 CB GLU A 23 -8.092 -9.250 4.254 1.00 0.00 C ATOM 279 CG GLU A 23 -9.338 -8.581 4.810 1.00 0.00 C ATOM 280 CD GLU A 23 -10.501 -9.543 4.956 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.258 -10.719 5.299 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.653 -9.120 4.726 1.00 0.00 O ATOM 0 H GLU A 23 -6.224 -7.949 5.548 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.745 -10.435 6.013 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.540 -8.528 3.652 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.391 -10.058 3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.108 -8.144 5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.630 -7.761 4.153 1.00 0.00 H new ATOM 289 N ASP A 24 -5.605 -10.245 3.527 1.00 0.00 N ATOM 290 CA ASP A 24 -4.568 -10.977 2.809 1.00 0.00 C ATOM 291 C ASP A 24 -4.266 -10.316 1.468 1.00 0.00 C ATOM 292 O ASP A 24 -4.972 -9.402 1.042 1.00 0.00 O ATOM 293 CB ASP A 24 -4.996 -12.429 2.592 1.00 0.00 C ATOM 294 CG ASP A 24 -6.415 -12.542 2.071 1.00 0.00 C ATOM 295 OD1 ASP A 24 -7.344 -12.101 2.779 1.00 0.00 O ATOM 296 OD2 ASP A 24 -6.597 -13.072 0.955 1.00 0.00 O ATOM 0 H ASP A 24 -5.920 -9.394 3.061 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.661 -10.961 3.414 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.314 -12.904 1.887 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.913 -12.974 3.532 1.00 0.00 H new ATOM 301 N TYR A 25 -3.213 -10.785 0.807 1.00 0.00 N ATOM 302 CA TYR A 25 -2.816 -10.237 -0.484 1.00 0.00 C ATOM 303 C TYR A 25 -3.265 -11.148 -1.624 1.00 0.00 C ATOM 304 O TYR A 25 -3.971 -12.131 -1.405 1.00 0.00 O ATOM 305 CB TYR A 25 -1.299 -10.047 -0.537 1.00 0.00 C ATOM 306 CG TYR A 25 -0.800 -8.923 0.343 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.469 -7.706 0.396 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.342 -9.076 1.119 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.016 -6.676 1.197 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.802 -8.052 1.924 1.00 0.00 C ATOM 311 CZ TYR A 25 0.119 -6.854 1.959 1.00 0.00 C ATOM 312 OH TYR A 25 0.575 -5.831 2.759 1.00 0.00 O ATOM 0 H TYR A 25 -2.620 -11.543 1.144 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.301 -9.268 -0.603 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.814 -10.976 -0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.001 -9.851 -1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.359 -7.563 -0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.880 -10.012 1.092 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.548 -5.737 1.226 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.691 -8.188 2.522 1.00 0.00 H new ATOM 0 HH TYR A 25 1.227 -6.183 3.401 1.00 0.00 H new ATOM 322 N ALA A 26 -2.849 -10.811 -2.840 1.00 0.00 N ATOM 323 CA ALA A 26 -3.205 -11.599 -4.014 1.00 0.00 C ATOM 324 C ALA A 26 -2.346 -11.214 -5.214 1.00 0.00 C ATOM 325 O ALA A 26 -2.169 -10.032 -5.510 1.00 0.00 O ATOM 326 CB ALA A 26 -4.681 -11.422 -4.340 1.00 0.00 C ATOM 0 H ALA A 26 -2.265 -9.998 -3.038 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.017 -12.649 -3.788 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.933 -12.016 -5.219 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.283 -11.753 -3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.886 -10.371 -4.542 1.00 0.00 H new ATOM 332 N LEU A 27 -1.814 -12.219 -5.901 1.00 0.00 N ATOM 333 CA LEU A 27 -0.972 -11.986 -7.069 1.00 0.00 C ATOM 334 C LEU A 27 -1.525 -10.847 -7.920 1.00 0.00 C ATOM 335 O LEU A 27 -0.778 -9.985 -8.381 1.00 0.00 O ATOM 336 CB LEU A 27 -0.867 -13.261 -7.909 1.00 0.00 C ATOM 337 CG LEU A 27 0.059 -14.349 -7.364 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.090 -15.629 -8.171 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.505 -13.873 -7.376 1.00 0.00 C ATOM 0 H LEU A 27 -1.951 -13.203 -5.669 1.00 0.00 H new ATOM 0 HA LEU A 27 0.022 -11.705 -6.720 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.866 -13.683 -8.019 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.525 -12.987 -8.907 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.225 -14.559 -6.333 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.576 -16.392 -7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.121 -15.979 -8.111 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.167 -15.435 -9.212 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.150 -14.660 -6.985 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.801 -13.635 -8.398 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.600 -12.983 -6.754 1.00 0.00 H new ATOM 351 N GLY A 28 -2.839 -10.850 -8.122 1.00 0.00 N ATOM 352 CA GLY A 28 -3.469 -9.811 -8.916 1.00 0.00 C ATOM 353 C GLY A 28 -3.705 -8.540 -8.124 1.00 0.00 C ATOM 354 O GLY A 28 -3.805 -7.455 -8.696 1.00 0.00 O ATOM 0 H GLY A 28 -3.478 -11.553 -7.750 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.842 -9.587 -9.779 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.421 -10.178 -9.300 1.00 0.00 H new ATOM 358 N GLU A 29 -3.795 -8.674 -6.805 1.00 0.00 N ATOM 359 CA GLU A 29 -4.023 -7.526 -5.934 1.00 0.00 C ATOM 360 C GLU A 29 -2.802 -6.611 -5.911 1.00 0.00 C ATOM 361 O GLU A 29 -1.707 -7.028 -5.535 1.00 0.00 O ATOM 362 CB GLU A 29 -4.352 -7.992 -4.515 1.00 0.00 C ATOM 363 CG GLU A 29 -5.841 -8.158 -4.258 1.00 0.00 C ATOM 364 CD GLU A 29 -6.516 -6.855 -3.879 1.00 0.00 C ATOM 365 OE1 GLU A 29 -6.606 -5.960 -4.745 1.00 0.00 O ATOM 366 OE2 GLU A 29 -6.955 -6.730 -2.716 1.00 0.00 O ATOM 0 H GLU A 29 -3.714 -9.565 -6.316 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.869 -6.964 -6.329 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.852 -8.942 -4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.947 -7.273 -3.803 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.317 -8.563 -5.151 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.989 -8.885 -3.460 1.00 0.00 H new ATOM 373 N SER A 30 -3.000 -5.360 -6.316 1.00 0.00 N ATOM 374 CA SER A 30 -1.916 -4.386 -6.346 1.00 0.00 C ATOM 375 C SER A 30 -1.483 -4.012 -4.932 1.00 0.00 C ATOM 376 O SER A 30 -2.162 -3.251 -4.242 1.00 0.00 O ATOM 377 CB SER A 30 -2.350 -3.131 -7.107 1.00 0.00 C ATOM 378 OG SER A 30 -1.251 -2.267 -7.335 1.00 0.00 O ATOM 0 H SER A 30 -3.901 -4.998 -6.628 1.00 0.00 H new ATOM 0 HA SER A 30 -1.068 -4.839 -6.860 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.796 -3.416 -8.060 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.118 -2.605 -6.540 1.00 0.00 H new ATOM 0 HG SER A 30 -1.554 -1.474 -7.824 1.00 0.00 H new ATOM 384 N VAL A 31 -0.346 -4.553 -4.505 1.00 0.00 N ATOM 385 CA VAL A 31 0.180 -4.276 -3.174 1.00 0.00 C ATOM 386 C VAL A 31 1.278 -3.220 -3.226 1.00 0.00 C ATOM 387 O VAL A 31 1.987 -3.095 -4.224 1.00 0.00 O ATOM 388 CB VAL A 31 0.741 -5.551 -2.516 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.337 -6.249 -1.700 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.313 -6.487 -3.570 1.00 0.00 C ATOM 0 H VAL A 31 0.228 -5.186 -5.062 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.652 -3.903 -2.576 1.00 0.00 H new ATOM 0 HB VAL A 31 1.547 -5.266 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.077 -7.147 -1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.695 -5.577 -0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.166 -6.523 -2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.705 -7.382 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.528 -6.767 -4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.117 -5.983 -4.107 1.00 0.00 H new ATOM 400 N ARG A 32 1.413 -2.461 -2.143 1.00 0.00 N ATOM 401 CA ARG A 32 2.425 -1.414 -2.064 1.00 0.00 C ATOM 402 C ARG A 32 3.336 -1.628 -0.860 1.00 0.00 C ATOM 403 O ARG A 32 2.868 -1.922 0.240 1.00 0.00 O ATOM 404 CB ARG A 32 1.760 -0.039 -1.977 1.00 0.00 C ATOM 405 CG ARG A 32 2.578 0.985 -1.207 1.00 0.00 C ATOM 406 CD ARG A 32 2.374 2.388 -1.757 1.00 0.00 C ATOM 407 NE ARG A 32 3.221 3.368 -1.084 1.00 0.00 N ATOM 408 CZ ARG A 32 4.490 3.590 -1.410 1.00 0.00 C ATOM 409 NH1 ARG A 32 5.054 2.905 -2.395 1.00 0.00 N ATOM 410 NH2 ARG A 32 5.197 4.499 -0.750 1.00 0.00 N ATOM 0 H ARG A 32 0.834 -2.552 -1.308 1.00 0.00 H new ATOM 0 HA ARG A 32 3.032 -1.460 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.583 0.334 -2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.785 -0.146 -1.501 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.296 0.961 -0.154 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.635 0.722 -1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.591 2.394 -2.825 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.328 2.674 -1.643 1.00 0.00 H new ATOM 0 HE ARG A 32 2.817 3.912 -0.322 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.514 2.206 -2.905 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.028 3.077 -2.643 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.766 5.028 0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.171 4.668 -1.001 1.00 0.00 H new ATOM 424 N GLN A 33 4.639 -1.478 -1.076 1.00 0.00 N ATOM 425 CA GLN A 33 5.616 -1.656 -0.008 1.00 0.00 C ATOM 426 C GLN A 33 6.088 -0.308 0.528 1.00 0.00 C ATOM 427 O GLN A 33 6.268 0.645 -0.231 1.00 0.00 O ATOM 428 CB GLN A 33 6.812 -2.465 -0.511 1.00 0.00 C ATOM 429 CG GLN A 33 7.751 -2.916 0.596 1.00 0.00 C ATOM 430 CD GLN A 33 8.374 -4.270 0.318 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.455 -4.705 -0.832 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.819 -4.945 1.371 1.00 0.00 N ATOM 0 H GLN A 33 5.042 -1.234 -1.980 1.00 0.00 H new ATOM 0 HA GLN A 33 5.134 -2.201 0.804 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.448 -3.342 -1.046 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.371 -1.864 -1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.541 -2.176 0.721 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.203 -2.959 1.537 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.732 -4.547 2.306 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.248 -5.862 1.245 1.00 0.00 H new ATOM 441 N LEU A 34 6.287 -0.235 1.839 1.00 0.00 N ATOM 442 CA LEU A 34 6.738 0.997 2.477 1.00 0.00 C ATOM 443 C LEU A 34 8.237 0.949 2.754 1.00 0.00 C ATOM 444 O LEU A 34 8.853 -0.117 2.791 1.00 0.00 O ATOM 445 CB LEU A 34 5.975 1.227 3.783 1.00 0.00 C ATOM 446 CG LEU A 34 4.568 1.810 3.643 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.030 2.238 5.000 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.569 2.982 2.673 1.00 0.00 C ATOM 0 H LEU A 34 6.143 -1.014 2.481 1.00 0.00 H new ATOM 0 HA LEU A 34 6.539 1.824 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.902 0.276 4.310 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.563 1.896 4.411 1.00 0.00 H new ATOM 0 HG LEU A 34 3.913 1.036 3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.028 2.650 4.881 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.990 1.375 5.664 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.686 2.996 5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.559 3.384 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.238 3.759 3.042 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.910 2.644 1.694 1.00 0.00 H new ATOM 460 N PRO A 35 8.840 2.130 2.954 1.00 0.00 N ATOM 461 CA PRO A 35 10.274 2.250 3.234 1.00 0.00 C ATOM 462 C PRO A 35 10.642 1.716 4.614 1.00 0.00 C ATOM 463 O PRO A 35 11.785 1.844 5.056 1.00 0.00 O ATOM 464 CB PRO A 35 10.526 3.758 3.159 1.00 0.00 C ATOM 465 CG PRO A 35 9.208 4.378 3.473 1.00 0.00 C ATOM 466 CD PRO A 35 8.168 3.440 2.925 1.00 0.00 C ATOM 0 HA PRO A 35 10.875 1.669 2.535 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.289 4.068 3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.876 4.052 2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.086 4.511 4.548 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.122 5.365 3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.264 3.442 3.535 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.871 3.717 1.914 1.00 0.00 H new ATOM 474 N CYS A 36 9.668 1.118 5.291 1.00 0.00 N ATOM 475 CA CYS A 36 9.889 0.565 6.622 1.00 0.00 C ATOM 476 C CYS A 36 9.750 -0.955 6.609 1.00 0.00 C ATOM 477 O CYS A 36 9.670 -1.590 7.660 1.00 0.00 O ATOM 478 CB CYS A 36 8.899 1.170 7.619 1.00 0.00 C ATOM 479 SG CYS A 36 7.183 1.240 7.013 1.00 0.00 S ATOM 0 H CYS A 36 8.717 1.004 4.940 1.00 0.00 H new ATOM 0 HA CYS A 36 10.904 0.817 6.929 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.924 0.587 8.539 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.225 2.179 7.872 1.00 0.00 H new ATOM 0 HG CYS A 36 6.453 0.395 7.679 1.00 0.00 H new ATOM 484 N ASN A 37 9.723 -1.531 5.412 1.00 0.00 N ATOM 485 CA ASN A 37 9.594 -2.976 5.261 1.00 0.00 C ATOM 486 C ASN A 37 8.170 -3.430 5.568 1.00 0.00 C ATOM 487 O ASN A 37 7.951 -4.546 6.039 1.00 0.00 O ATOM 488 CB ASN A 37 10.581 -3.696 6.183 1.00 0.00 C ATOM 489 CG ASN A 37 11.816 -2.864 6.471 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.133 -2.583 7.627 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.519 -2.465 5.417 1.00 0.00 N ATOM 0 H ASN A 37 9.789 -1.019 4.532 1.00 0.00 H new ATOM 0 HA ASN A 37 9.822 -3.230 4.226 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.084 -3.941 7.122 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.880 -4.639 5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.359 -1.902 5.548 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.219 -2.722 4.477 1.00 0.00 H new ATOM 498 N HIS A 38 7.205 -2.556 5.297 1.00 0.00 N ATOM 499 CA HIS A 38 5.802 -2.867 5.543 1.00 0.00 C ATOM 500 C HIS A 38 4.980 -2.717 4.266 1.00 0.00 C ATOM 501 O HIS A 38 5.009 -1.671 3.617 1.00 0.00 O ATOM 502 CB HIS A 38 5.240 -1.957 6.635 1.00 0.00 C ATOM 503 CG HIS A 38 5.757 -2.274 8.005 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.186 -1.308 8.889 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.912 -3.459 8.640 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.584 -1.884 10.009 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.427 -3.190 9.884 1.00 0.00 N ATOM 0 H HIS A 38 7.369 -1.628 4.907 1.00 0.00 H new ATOM 0 HA HIS A 38 5.738 -3.903 5.876 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.483 -0.922 6.395 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.153 -2.036 6.639 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.675 -4.435 8.242 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.972 -1.374 10.879 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.652 -3.885 10.596 1.00 0.00 H new ATOM 515 N LEU A 39 4.250 -3.768 3.911 1.00 0.00 N ATOM 516 CA LEU A 39 3.421 -3.754 2.711 1.00 0.00 C ATOM 517 C LEU A 39 1.972 -3.422 3.055 1.00 0.00 C ATOM 518 O LEU A 39 1.531 -3.616 4.188 1.00 0.00 O ATOM 519 CB LEU A 39 3.491 -5.107 2.002 1.00 0.00 C ATOM 520 CG LEU A 39 4.689 -5.317 1.074 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.053 -6.791 0.998 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.391 -4.766 -0.313 1.00 0.00 C ATOM 0 H LEU A 39 4.215 -4.641 4.437 1.00 0.00 H new ATOM 0 HA LEU A 39 3.804 -2.982 2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.501 -5.891 2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.579 -5.237 1.420 1.00 0.00 H new ATOM 0 HG LEU A 39 5.542 -4.775 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.907 -6.921 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.309 -7.154 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.204 -7.356 0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.254 -4.924 -0.960 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.525 -5.280 -0.731 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.180 -3.699 -0.243 1.00 0.00 H new ATOM 534 N PHE A 40 1.235 -2.923 2.068 1.00 0.00 N ATOM 535 CA PHE A 40 -0.165 -2.565 2.265 1.00 0.00 C ATOM 536 C PHE A 40 -0.910 -2.529 0.934 1.00 0.00 C ATOM 537 O PHE A 40 -0.350 -2.143 -0.093 1.00 0.00 O ATOM 538 CB PHE A 40 -0.274 -1.207 2.960 1.00 0.00 C ATOM 539 CG PHE A 40 0.567 -1.099 4.200 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.942 -0.951 4.110 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.017 -1.145 5.456 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.718 -0.852 5.249 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.754 -1.047 6.599 1.00 0.00 C ATOM 544 CZ PHE A 40 2.123 -0.899 6.495 1.00 0.00 C ATOM 0 H PHE A 40 1.584 -2.757 1.124 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.623 -3.326 2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.022 -0.425 2.261 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.316 -1.024 3.221 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.412 -0.913 3.139 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.087 -1.259 5.543 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.789 -0.738 5.165 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.287 -1.086 7.572 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.728 -0.820 7.386 1.00 0.00 H new ATOM 554 N HIS A 41 -2.176 -2.934 0.959 1.00 0.00 N ATOM 555 CA HIS A 41 -2.998 -2.948 -0.246 1.00 0.00 C ATOM 556 C HIS A 41 -2.965 -1.591 -0.942 1.00 0.00 C ATOM 557 O HIS A 41 -3.063 -0.548 -0.295 1.00 0.00 O ATOM 558 CB HIS A 41 -4.440 -3.322 0.100 1.00 0.00 C ATOM 559 CG HIS A 41 -4.629 -4.781 0.381 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.349 -5.253 1.458 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.188 -5.875 -0.283 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.341 -6.574 1.446 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.644 -6.977 0.399 1.00 0.00 N ATOM 0 H HIS A 41 -2.655 -3.257 1.800 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.590 -3.695 -0.926 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.756 -2.749 0.971 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.090 -3.032 -0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.589 -5.881 -1.182 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.823 -7.215 2.169 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.472 -7.948 0.139 1.00 0.00 H new ATOM 571 N ASP A 42 -2.826 -1.612 -2.263 1.00 0.00 N ATOM 572 CA ASP A 42 -2.781 -0.383 -3.047 1.00 0.00 C ATOM 573 C ASP A 42 -4.083 0.400 -2.906 1.00 0.00 C ATOM 574 O ASP A 42 -4.195 1.528 -3.385 1.00 0.00 O ATOM 575 CB ASP A 42 -2.520 -0.702 -4.519 1.00 0.00 C ATOM 576 CG ASP A 42 -2.545 0.537 -5.393 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.821 1.503 -5.073 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.288 0.541 -6.397 1.00 0.00 O ATOM 0 H ASP A 42 -2.743 -2.467 -2.814 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.966 0.232 -2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.551 -1.192 -4.615 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.271 -1.408 -4.873 1.00 0.00 H new ATOM 583 N SER A 43 -5.064 -0.208 -2.246 1.00 0.00 N ATOM 584 CA SER A 43 -6.360 0.430 -2.047 1.00 0.00 C ATOM 585 C SER A 43 -6.581 0.763 -0.574 1.00 0.00 C ATOM 586 O SER A 43 -7.564 1.409 -0.212 1.00 0.00 O ATOM 587 CB SER A 43 -7.483 -0.479 -2.550 1.00 0.00 C ATOM 588 OG SER A 43 -8.747 -0.025 -2.101 1.00 0.00 O ATOM 0 H SER A 43 -4.986 -1.141 -1.840 1.00 0.00 H new ATOM 0 HA SER A 43 -6.371 1.359 -2.618 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.470 -0.509 -3.640 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.314 -1.498 -2.201 1.00 0.00 H new ATOM 0 HG SER A 43 -8.625 0.738 -1.498 1.00 0.00 H new ATOM 594 N CYS A 44 -5.659 0.315 0.271 1.00 0.00 N ATOM 595 CA CYS A 44 -5.751 0.562 1.705 1.00 0.00 C ATOM 596 C CYS A 44 -4.738 1.617 2.141 1.00 0.00 C ATOM 597 O CYS A 44 -5.001 2.407 3.048 1.00 0.00 O ATOM 598 CB CYS A 44 -5.521 -0.734 2.484 1.00 0.00 C ATOM 599 SG CYS A 44 -6.851 -1.964 2.289 1.00 0.00 S ATOM 0 H CYS A 44 -4.839 -0.221 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.753 0.934 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.580 -1.178 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.414 -0.495 3.542 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.335 -3.115 1.974 1.00 0.00 H new ATOM 604 N ILE A 45 -3.581 1.623 1.489 1.00 0.00 N ATOM 605 CA ILE A 45 -2.529 2.580 1.808 1.00 0.00 C ATOM 606 C ILE A 45 -2.714 3.879 1.030 1.00 0.00 C ATOM 607 O ILE A 45 -2.615 4.971 1.590 1.00 0.00 O ATOM 608 CB ILE A 45 -1.133 2.006 1.503 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.098 2.583 2.470 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.742 2.300 0.062 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.471 2.415 3.926 1.00 0.00 C ATOM 0 H ILE A 45 -3.348 0.976 0.736 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.602 2.785 2.876 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.164 0.925 1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.863 2.100 2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.034 3.644 2.257 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.247 1.888 -0.138 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.468 1.845 -0.612 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.725 3.378 -0.098 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.308 2.847 4.553 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.416 2.922 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.575 1.354 4.155 1.00 0.00 H new ATOM 623 N VAL A 46 -2.983 3.753 -0.266 1.00 0.00 N ATOM 624 CA VAL A 46 -3.185 4.916 -1.122 1.00 0.00 C ATOM 625 C VAL A 46 -4.029 5.974 -0.421 1.00 0.00 C ATOM 626 O VAL A 46 -3.615 7.120 -0.247 1.00 0.00 O ATOM 627 CB VAL A 46 -3.865 4.526 -2.447 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.763 5.652 -2.938 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.823 4.169 -3.496 1.00 0.00 C ATOM 0 H VAL A 46 -3.066 2.857 -0.746 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.198 5.327 -1.337 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.486 3.648 -2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.235 5.358 -3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.532 5.856 -2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.166 6.550 -3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.322 3.896 -4.426 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.174 5.027 -3.671 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.226 3.328 -3.144 1.00 0.00 H new ATOM 639 N PRO A 47 -5.244 5.583 -0.008 1.00 0.00 N ATOM 640 CA PRO A 47 -6.173 6.483 0.682 1.00 0.00 C ATOM 641 C PRO A 47 -5.701 6.837 2.088 1.00 0.00 C ATOM 642 O PRO A 47 -6.205 7.775 2.705 1.00 0.00 O ATOM 643 CB PRO A 47 -7.472 5.674 0.742 1.00 0.00 C ATOM 644 CG PRO A 47 -7.035 4.251 0.681 1.00 0.00 C ATOM 645 CD PRO A 47 -5.804 4.232 -0.182 1.00 0.00 C ATOM 0 HA PRO A 47 -6.273 7.438 0.167 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.024 5.880 1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.131 5.922 -0.090 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.819 3.866 1.678 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.817 3.620 0.259 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.102 3.462 0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.048 4.029 -1.225 1.00 0.00 H new ATOM 653 N TRP A 48 -4.731 6.080 2.589 1.00 0.00 N ATOM 654 CA TRP A 48 -4.191 6.315 3.923 1.00 0.00 C ATOM 655 C TRP A 48 -3.117 7.397 3.893 1.00 0.00 C ATOM 656 O TRP A 48 -3.234 8.421 4.567 1.00 0.00 O ATOM 657 CB TRP A 48 -3.612 5.020 4.497 1.00 0.00 C ATOM 658 CG TRP A 48 -2.949 5.205 5.828 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.614 5.369 6.063 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.591 5.242 7.107 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.387 5.506 7.411 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.584 5.432 8.074 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.918 5.135 7.531 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.864 5.516 9.435 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.195 5.218 8.882 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.173 5.407 9.821 1.00 0.00 C ATOM 0 H TRP A 48 -4.303 5.299 2.092 1.00 0.00 H new ATOM 0 HA TRP A 48 -5.005 6.655 4.562 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.411 4.286 4.596 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.888 4.610 3.792 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.849 5.388 5.301 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.475 5.641 7.848 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.713 4.990 6.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.077 5.662 10.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.217 5.136 9.220 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.422 5.468 10.870 1.00 0.00 H new ATOM 677 N LEU A 49 -2.070 7.164 3.108 1.00 0.00 N ATOM 678 CA LEU A 49 -0.975 8.120 2.990 1.00 0.00 C ATOM 679 C LEU A 49 -1.493 9.493 2.575 1.00 0.00 C ATOM 680 O LEU A 49 -0.928 10.519 2.952 1.00 0.00 O ATOM 681 CB LEU A 49 0.055 7.622 1.974 1.00 0.00 C ATOM 682 CG LEU A 49 0.445 6.147 2.081 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.431 5.775 0.984 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.032 5.849 3.452 1.00 0.00 C ATOM 0 H LEU A 49 -1.957 6.322 2.544 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.499 8.212 3.966 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.336 7.802 0.973 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.958 8.224 2.077 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.453 5.543 1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.697 4.722 1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.975 5.950 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.329 6.386 1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.304 4.795 3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.920 6.462 3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.294 6.076 4.221 1.00 0.00 H new ATOM 696 N GLU A 50 -2.572 9.504 1.799 1.00 0.00 N ATOM 697 CA GLU A 50 -3.166 10.752 1.335 1.00 0.00 C ATOM 698 C GLU A 50 -3.824 11.503 2.488 1.00 0.00 C ATOM 699 O GLU A 50 -4.331 12.610 2.312 1.00 0.00 O ATOM 700 CB GLU A 50 -4.197 10.475 0.238 1.00 0.00 C ATOM 701 CG GLU A 50 -3.577 10.144 -1.110 1.00 0.00 C ATOM 702 CD GLU A 50 -4.549 10.329 -2.259 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.451 9.481 -2.417 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.406 11.324 -3.001 1.00 0.00 O ATOM 0 H GLU A 50 -3.052 8.663 1.479 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.369 11.374 0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.833 9.646 0.549 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.841 11.347 0.128 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.705 10.778 -1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.224 9.113 -1.100 1.00 0.00 H new ATOM 711 N GLN A 51 -3.812 10.891 3.668 1.00 0.00 N ATOM 712 CA GLN A 51 -4.409 11.502 4.851 1.00 0.00 C ATOM 713 C GLN A 51 -3.387 11.623 5.976 1.00 0.00 C ATOM 714 O GLN A 51 -3.338 12.633 6.678 1.00 0.00 O ATOM 715 CB GLN A 51 -5.610 10.680 5.323 1.00 0.00 C ATOM 716 CG GLN A 51 -6.907 11.034 4.613 1.00 0.00 C ATOM 717 CD GLN A 51 -7.686 12.121 5.327 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.391 11.857 6.302 1.00 0.00 O ATOM 719 NE2 GLN A 51 -7.562 13.352 4.845 1.00 0.00 N ATOM 0 H GLN A 51 -3.396 9.974 3.831 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.745 12.503 4.582 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.398 9.622 5.169 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.741 10.826 6.395 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.683 11.360 3.597 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.527 10.141 4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.967 13.525 4.035 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.062 14.125 5.285 1.00 0.00 H new ATOM 728 N HIS A 52 -2.571 10.587 6.141 1.00 0.00 N ATOM 729 CA HIS A 52 -1.548 10.578 7.181 1.00 0.00 C ATOM 730 C HIS A 52 -0.153 10.673 6.572 1.00 0.00 C ATOM 731 O HIS A 52 0.782 11.158 7.211 1.00 0.00 O ATOM 732 CB HIS A 52 -1.662 9.309 8.027 1.00 0.00 C ATOM 733 CG HIS A 52 -3.072 8.954 8.387 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.625 9.226 9.620 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.043 8.346 7.666 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.876 8.799 9.643 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.154 8.262 8.469 1.00 0.00 N ATOM 0 H HIS A 52 -2.598 9.743 5.568 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.707 11.447 7.819 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.214 8.478 7.482 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.084 9.439 8.942 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.960 7.993 6.649 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.555 8.876 10.479 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.049 7.851 8.202 1.00 0.00 H new ATOM 745 N ASP A 53 -0.019 10.208 5.335 1.00 0.00 N ATOM 746 CA ASP A 53 1.262 10.241 4.640 1.00 0.00 C ATOM 747 C ASP A 53 2.321 9.462 5.414 1.00 0.00 C ATOM 748 O ASP A 53 3.516 9.733 5.295 1.00 0.00 O ATOM 749 CB ASP A 53 1.720 11.686 4.439 1.00 0.00 C ATOM 750 CG ASP A 53 0.996 12.369 3.294 1.00 0.00 C ATOM 751 OD1 ASP A 53 -0.170 12.772 3.487 1.00 0.00 O ATOM 752 OD2 ASP A 53 1.595 12.498 2.206 1.00 0.00 O ATOM 0 H ASP A 53 -0.782 9.804 4.793 1.00 0.00 H new ATOM 0 HA ASP A 53 1.131 9.770 3.666 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.553 12.248 5.358 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.793 11.701 4.247 1.00 0.00 H new ATOM 757 N SER A 54 1.874 8.495 6.208 1.00 0.00 N ATOM 758 CA SER A 54 2.783 7.680 7.006 1.00 0.00 C ATOM 759 C SER A 54 2.315 6.228 7.048 1.00 0.00 C ATOM 760 O SER A 54 1.319 5.865 6.422 1.00 0.00 O ATOM 761 CB SER A 54 2.886 8.236 8.428 1.00 0.00 C ATOM 762 OG SER A 54 3.169 9.624 8.413 1.00 0.00 O ATOM 0 H SER A 54 0.888 8.256 6.316 1.00 0.00 H new ATOM 0 HA SER A 54 3.767 7.713 6.539 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.952 8.058 8.960 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.669 7.708 8.973 1.00 0.00 H new ATOM 0 HG SER A 54 2.385 10.114 8.089 1.00 0.00 H new ATOM 768 N CYS A 55 3.042 5.400 7.792 1.00 0.00 N ATOM 769 CA CYS A 55 2.705 3.988 7.917 1.00 0.00 C ATOM 770 C CYS A 55 1.656 3.774 9.005 1.00 0.00 C ATOM 771 O CYS A 55 1.824 4.186 10.153 1.00 0.00 O ATOM 772 CB CYS A 55 3.958 3.168 8.232 1.00 0.00 C ATOM 773 SG CYS A 55 3.658 1.377 8.375 1.00 0.00 S ATOM 0 H CYS A 55 3.869 5.684 8.317 1.00 0.00 H new ATOM 0 HA CYS A 55 2.291 3.653 6.966 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.698 3.340 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.390 3.529 9.165 1.00 0.00 H new ATOM 0 HG CYS A 55 2.970 0.969 7.350 1.00 0.00 H new ATOM 778 N PRO A 56 0.548 3.113 8.638 1.00 0.00 N ATOM 779 CA PRO A 56 -0.549 2.828 9.567 1.00 0.00 C ATOM 780 C PRO A 56 -0.163 1.794 10.619 1.00 0.00 C ATOM 781 O PRO A 56 -0.989 1.385 11.435 1.00 0.00 O ATOM 782 CB PRO A 56 -1.651 2.280 8.658 1.00 0.00 C ATOM 783 CG PRO A 56 -0.928 1.721 7.481 1.00 0.00 C ATOM 784 CD PRO A 56 0.282 2.593 7.286 1.00 0.00 C ATOM 0 HA PRO A 56 -0.845 3.712 10.132 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.236 1.512 9.164 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.345 3.066 8.360 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.638 0.685 7.657 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.562 1.729 6.594 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.129 2.025 6.900 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.088 3.398 6.577 1.00 0.00 H new ATOM 792 N VAL A 57 1.098 1.373 10.595 1.00 0.00 N ATOM 793 CA VAL A 57 1.594 0.388 11.548 1.00 0.00 C ATOM 794 C VAL A 57 2.645 0.995 12.470 1.00 0.00 C ATOM 795 O VAL A 57 2.475 1.024 13.690 1.00 0.00 O ATOM 796 CB VAL A 57 2.200 -0.832 10.830 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.798 -1.802 11.837 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.149 -1.522 9.973 1.00 0.00 C ATOM 0 H VAL A 57 1.795 1.699 9.925 1.00 0.00 H new ATOM 0 HA VAL A 57 0.739 0.064 12.141 1.00 0.00 H new ATOM 0 HB VAL A 57 3.000 -0.486 10.176 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.221 -2.658 11.311 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.582 -1.300 12.404 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.020 -2.144 12.519 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.595 -2.382 9.473 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.326 -1.856 10.605 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.772 -0.823 9.226 1.00 0.00 H new ATOM 808 N CYS A 58 3.732 1.480 11.880 1.00 0.00 N ATOM 809 CA CYS A 58 4.813 2.088 12.647 1.00 0.00 C ATOM 810 C CYS A 58 4.852 3.598 12.431 1.00 0.00 C ATOM 811 O CYS A 58 5.533 4.322 13.156 1.00 0.00 O ATOM 812 CB CYS A 58 6.156 1.470 12.253 1.00 0.00 C ATOM 813 SG CYS A 58 6.634 1.773 10.522 1.00 0.00 S ATOM 0 H CYS A 58 3.888 1.464 10.872 1.00 0.00 H new ATOM 0 HA CYS A 58 4.628 1.895 13.704 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.932 1.866 12.908 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.113 0.394 12.424 1.00 0.00 H new ATOM 0 HG CYS A 58 5.594 1.635 9.754 1.00 0.00 H new ATOM 818 N ARG A 59 4.115 4.065 11.428 1.00 0.00 N ATOM 819 CA ARG A 59 4.066 5.488 11.114 1.00 0.00 C ATOM 820 C ARG A 59 5.468 6.042 10.880 1.00 0.00 C ATOM 821 O ARG A 59 5.839 7.078 11.432 1.00 0.00 O ATOM 822 CB ARG A 59 3.385 6.258 12.247 1.00 0.00 C ATOM 823 CG ARG A 59 2.019 5.708 12.622 1.00 0.00 C ATOM 824 CD ARG A 59 0.926 6.270 11.727 1.00 0.00 C ATOM 825 NE ARG A 59 0.469 7.582 12.179 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.186 7.779 13.317 1.00 0.00 C ATOM 827 NH1 ARG A 59 -0.459 6.756 14.115 1.00 0.00 N ATOM 828 NH2 ARG A 59 -0.569 9.002 13.660 1.00 0.00 N ATOM 0 H ARG A 59 3.544 3.479 10.819 1.00 0.00 H new ATOM 0 HA ARG A 59 3.487 5.613 10.199 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.029 6.239 13.126 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.279 7.302 11.953 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.030 4.621 12.545 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.800 5.952 13.662 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.298 6.348 10.706 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.083 5.579 11.707 1.00 0.00 H new ATOM 0 HE ARG A 59 0.664 8.390 11.588 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.166 5.814 13.855 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.962 6.911 14.989 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.360 9.792 13.049 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.072 9.152 14.534 1.00 0.00 H new ATOM 842 N LYS A 60 6.245 5.344 10.058 1.00 0.00 N ATOM 843 CA LYS A 60 7.606 5.765 9.749 1.00 0.00 C ATOM 844 C LYS A 60 7.606 6.903 8.733 1.00 0.00 C ATOM 845 O LYS A 60 7.310 6.697 7.556 1.00 0.00 O ATOM 846 CB LYS A 60 8.416 4.584 9.208 1.00 0.00 C ATOM 847 CG LYS A 60 9.916 4.827 9.203 1.00 0.00 C ATOM 848 CD LYS A 60 10.553 4.410 10.518 1.00 0.00 C ATOM 849 CE LYS A 60 11.758 5.274 10.853 1.00 0.00 C ATOM 850 NZ LYS A 60 12.664 4.609 11.830 1.00 0.00 N ATOM 0 H LYS A 60 5.955 4.483 9.594 1.00 0.00 H new ATOM 0 HA LYS A 60 8.067 6.123 10.669 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.201 3.701 9.810 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.088 4.365 8.192 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.373 4.271 8.384 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.114 5.883 9.021 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.817 4.484 11.319 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.858 3.365 10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.310 5.497 9.940 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.420 6.226 11.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.473 5.231 12.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.145 4.419 12.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.008 3.712 11.430 1.00 0.00 H new ATOM 864 N SER A 61 7.942 8.103 9.195 1.00 0.00 N ATOM 865 CA SER A 61 7.979 9.274 8.327 1.00 0.00 C ATOM 866 C SER A 61 8.421 8.892 6.918 1.00 0.00 C ATOM 867 O SER A 61 9.553 8.453 6.708 1.00 0.00 O ATOM 868 CB SER A 61 8.923 10.331 8.902 1.00 0.00 C ATOM 869 OG SER A 61 9.213 11.332 7.941 1.00 0.00 O ATOM 0 H SER A 61 8.193 8.290 10.166 1.00 0.00 H new ATOM 0 HA SER A 61 6.972 9.688 8.273 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.470 10.788 9.782 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.849 9.857 9.229 1.00 0.00 H new ATOM 0 HG SER A 61 9.817 11.997 8.333 1.00 0.00 H new ATOM 875 N LEU A 62 7.521 9.061 5.956 1.00 0.00 N ATOM 876 CA LEU A 62 7.818 8.734 4.565 1.00 0.00 C ATOM 877 C LEU A 62 8.349 9.955 3.820 1.00 0.00 C ATOM 878 O LEU A 62 8.002 10.190 2.663 1.00 0.00 O ATOM 879 CB LEU A 62 6.565 8.203 3.867 1.00 0.00 C ATOM 880 CG LEU A 62 5.795 7.110 4.611 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.452 6.855 3.944 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.613 5.829 4.673 1.00 0.00 C ATOM 0 H LEU A 62 6.580 9.422 6.113 1.00 0.00 H new ATOM 0 HA LEU A 62 8.587 7.962 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.889 9.040 3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.854 7.815 2.890 1.00 0.00 H new ATOM 0 HG LEU A 62 5.613 7.451 5.630 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.918 6.075 4.487 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.862 7.771 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.612 6.536 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.050 5.063 5.206 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.827 5.485 3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.550 6.020 5.197 1.00 0.00 H new