USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 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 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 58 GLN : amide:sc= -0.0641 X(o=-0.064,f=-0.069) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 19 LYS NZ :NH3+ 157:sc= -0.169 (180deg=-0.619) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.29 K(o=-1.3,f=-2.3!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 88:sc= 0.0328 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -123:sc= -0.71 (180deg=-1.19) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0282 K(o=-0.028,f=-1.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -145:sc= -5.39! (180deg=-5.99!) USER MOD Single : A 55 GLN : amide:sc= 0.179 X(o=0.18,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 2.680 -2.689 -5.110 1.00 0.00 N ATOM 186 CA LEU A 15 1.762 -2.078 -4.155 1.00 0.00 C ATOM 187 C LEU A 15 0.569 -1.453 -4.870 1.00 0.00 C ATOM 188 O LEU A 15 -0.581 -1.687 -4.502 1.00 0.00 O ATOM 189 CB LEU A 15 2.489 -1.016 -3.326 1.00 0.00 C ATOM 190 CG LEU A 15 3.802 -1.454 -2.677 1.00 0.00 C ATOM 191 CD1 LEU A 15 4.541 -0.253 -2.109 1.00 0.00 C ATOM 192 CD2 LEU A 15 3.540 -2.486 -1.589 1.00 0.00 C ATOM 0 HA LEU A 15 1.395 -2.860 -3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.693 -0.159 -3.968 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.815 -0.673 -2.541 1.00 0.00 H new ATOM 0 HG LEU A 15 4.429 -1.913 -3.441 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.473 -0.583 -1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.760 0.452 -2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.920 0.234 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.485 -2.787 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.894 -2.053 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.052 -3.358 -2.025 1.00 0.00 H new ATOM 204 N SER A 16 0.852 -0.659 -5.897 1.00 0.00 N ATOM 205 CA SER A 16 -0.198 0.002 -6.664 1.00 0.00 C ATOM 206 C SER A 16 -1.318 -0.976 -7.006 1.00 0.00 C ATOM 207 O SER A 16 -2.501 -0.649 -6.890 1.00 0.00 O ATOM 208 CB SER A 16 0.380 0.602 -7.948 1.00 0.00 C ATOM 209 OG SER A 16 1.305 1.634 -7.657 1.00 0.00 O ATOM 0 H SER A 16 1.799 -0.457 -6.218 1.00 0.00 H new ATOM 0 HA SER A 16 -0.612 0.803 -6.051 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.872 -0.178 -8.528 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.428 0.997 -8.564 1.00 0.00 H new ATOM 0 HG SER A 16 1.661 2.000 -8.494 1.00 0.00 H new ATOM 215 N LEU A 17 -0.938 -2.178 -7.426 1.00 0.00 N ATOM 216 CA LEU A 17 -1.910 -3.204 -7.786 1.00 0.00 C ATOM 217 C LEU A 17 -2.854 -3.491 -6.623 1.00 0.00 C ATOM 218 O LEU A 17 -4.074 -3.521 -6.792 1.00 0.00 O ATOM 219 CB LEU A 17 -1.192 -4.490 -8.203 1.00 0.00 C ATOM 220 CG LEU A 17 -0.532 -4.472 -9.582 1.00 0.00 C ATOM 221 CD1 LEU A 17 0.807 -3.753 -9.524 1.00 0.00 C ATOM 222 CD2 LEU A 17 -0.356 -5.889 -10.108 1.00 0.00 C ATOM 0 H LEU A 17 0.036 -2.466 -7.525 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.498 -2.834 -8.626 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.427 -4.713 -7.459 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.911 -5.309 -8.177 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.183 -3.930 -10.268 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.262 -3.750 -10.515 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.654 -2.726 -9.192 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.466 -4.267 -8.824 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.115 -5.857 -11.090 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.273 -6.456 -9.422 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.330 -6.371 -10.189 1.00 0.00 H new ATOM 234 N LEU A 18 -2.283 -3.700 -5.441 1.00 0.00 N ATOM 235 CA LEU A 18 -3.074 -3.981 -4.249 1.00 0.00 C ATOM 236 C LEU A 18 -4.155 -2.922 -4.049 1.00 0.00 C ATOM 237 O LEU A 18 -5.328 -3.245 -3.870 1.00 0.00 O ATOM 238 CB LEU A 18 -2.169 -4.043 -3.017 1.00 0.00 C ATOM 239 CG LEU A 18 -1.576 -5.413 -2.687 1.00 0.00 C ATOM 240 CD1 LEU A 18 -0.415 -5.272 -1.715 1.00 0.00 C ATOM 241 CD2 LEU A 18 -2.643 -6.336 -2.118 1.00 0.00 C ATOM 0 H LEU A 18 -1.275 -3.680 -5.283 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.560 -4.947 -4.385 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.349 -3.339 -3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.740 -3.699 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.199 -5.855 -3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.006 -6.257 -1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.360 -4.650 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.766 -4.808 -0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.201 -7.306 -1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.053 -5.900 -1.207 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.441 -6.464 -2.849 1.00 0.00 H new ATOM 253 N LYS A 19 -3.748 -1.659 -4.081 1.00 0.00 N ATOM 254 CA LYS A 19 -4.681 -0.549 -3.906 1.00 0.00 C ATOM 255 C LYS A 19 -6.001 -0.835 -4.614 1.00 0.00 C ATOM 256 O LYS A 19 -7.074 -0.536 -4.089 1.00 0.00 O ATOM 257 CB LYS A 19 -4.071 0.746 -4.445 1.00 0.00 C ATOM 258 CG LYS A 19 -2.933 1.283 -3.595 1.00 0.00 C ATOM 259 CD LYS A 19 -2.831 2.796 -3.689 1.00 0.00 C ATOM 260 CE LYS A 19 -2.147 3.229 -4.977 1.00 0.00 C ATOM 261 NZ LYS A 19 -0.666 3.111 -4.885 1.00 0.00 N ATOM 0 H LYS A 19 -2.779 -1.376 -4.226 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.877 -0.434 -2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.706 0.572 -5.457 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.851 1.504 -4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.085 0.992 -2.556 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.994 0.834 -3.917 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.828 3.233 -3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.274 3.178 -2.834 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.509 2.618 -5.804 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.416 4.261 -5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.264 3.030 -5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.279 3.955 -4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.419 2.265 -4.333 1.00 0.00 H new ATOM 275 N ALA A 20 -5.917 -1.416 -5.806 1.00 0.00 N ATOM 276 CA ALA A 20 -7.105 -1.744 -6.583 1.00 0.00 C ATOM 277 C ALA A 20 -8.221 -2.266 -5.684 1.00 0.00 C ATOM 278 O ALA A 20 -9.372 -1.844 -5.797 1.00 0.00 O ATOM 279 CB ALA A 20 -6.769 -2.768 -7.656 1.00 0.00 C ATOM 0 H ALA A 20 -5.037 -1.669 -6.255 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.457 -0.832 -7.065 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.666 -3.003 -8.228 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.010 -2.360 -8.323 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.390 -3.676 -7.187 1.00 0.00 H new ATOM 285 N TYR A 21 -7.874 -3.187 -4.792 1.00 0.00 N ATOM 286 CA TYR A 21 -8.847 -3.769 -3.876 1.00 0.00 C ATOM 287 C TYR A 21 -9.168 -2.806 -2.738 1.00 0.00 C ATOM 288 O TYR A 21 -10.303 -2.740 -2.265 1.00 0.00 O ATOM 289 CB TYR A 21 -8.320 -5.089 -3.308 1.00 0.00 C ATOM 290 CG TYR A 21 -8.066 -6.143 -4.363 1.00 0.00 C ATOM 291 CD1 TYR A 21 -9.120 -6.744 -5.041 1.00 0.00 C ATOM 292 CD2 TYR A 21 -6.772 -6.536 -4.683 1.00 0.00 C ATOM 293 CE1 TYR A 21 -8.892 -7.707 -6.004 1.00 0.00 C ATOM 294 CE2 TYR A 21 -6.535 -7.497 -5.646 1.00 0.00 C ATOM 295 CZ TYR A 21 -7.598 -8.080 -6.304 1.00 0.00 C ATOM 296 OH TYR A 21 -7.367 -9.038 -7.264 1.00 0.00 O ATOM 0 H TYR A 21 -6.926 -3.547 -4.684 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.763 -3.961 -4.435 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.393 -4.898 -2.767 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -9.038 -5.476 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.134 -6.453 -4.811 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.937 -6.082 -4.170 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.722 -8.166 -6.520 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.523 -7.791 -5.883 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.402 -9.184 -7.355 1.00 0.00 H new ATOM 306 N TYR A 22 -8.160 -2.060 -2.300 1.00 0.00 N ATOM 307 CA TYR A 22 -8.331 -1.100 -1.217 1.00 0.00 C ATOM 308 C TYR A 22 -9.388 -0.060 -1.572 1.00 0.00 C ATOM 309 O TYR A 22 -10.238 0.285 -0.750 1.00 0.00 O ATOM 310 CB TYR A 22 -7.003 -0.410 -0.904 1.00 0.00 C ATOM 311 CG TYR A 22 -7.107 0.640 0.180 1.00 0.00 C ATOM 312 CD1 TYR A 22 -7.396 1.963 -0.130 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.918 0.308 1.516 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.490 2.925 0.855 1.00 0.00 C ATOM 315 CE2 TYR A 22 -7.014 1.262 2.509 1.00 0.00 C ATOM 316 CZ TYR A 22 -7.299 2.569 2.174 1.00 0.00 C ATOM 317 OH TYR A 22 -7.394 3.524 3.162 1.00 0.00 O ATOM 0 H TYR A 22 -7.214 -2.102 -2.680 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.666 -1.644 -0.334 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.275 -1.162 -0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.621 0.055 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.550 2.244 -1.161 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.692 -0.714 1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.712 3.950 0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.867 0.986 3.543 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.474 3.085 4.035 1.00 0.00 H new ATOM 327 N ALA A 23 -9.330 0.436 -2.803 1.00 0.00 N ATOM 328 CA ALA A 23 -10.283 1.436 -3.272 1.00 0.00 C ATOM 329 C ALA A 23 -11.697 1.101 -2.813 1.00 0.00 C ATOM 330 O ALA A 23 -12.314 1.858 -2.062 1.00 0.00 O ATOM 331 CB ALA A 23 -10.228 1.548 -4.787 1.00 0.00 C ATOM 0 H ALA A 23 -8.633 0.162 -3.495 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.007 2.398 -2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.944 2.298 -5.123 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.224 1.842 -5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.476 0.584 -5.232 1.00 0.00 H new ATOM 337 N LEU A 24 -12.208 -0.037 -3.270 1.00 0.00 N ATOM 338 CA LEU A 24 -13.553 -0.473 -2.908 1.00 0.00 C ATOM 339 C LEU A 24 -13.591 -0.981 -1.470 1.00 0.00 C ATOM 340 O LEU A 24 -14.479 -0.623 -0.698 1.00 0.00 O ATOM 341 CB LEU A 24 -14.029 -1.569 -3.862 1.00 0.00 C ATOM 342 CG LEU A 24 -13.111 -2.784 -4.001 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.382 -3.788 -2.891 1.00 0.00 C ATOM 344 CD2 LEU A 24 -13.289 -3.434 -5.366 1.00 0.00 C ATOM 0 H LEU A 24 -11.711 -0.675 -3.892 1.00 0.00 H new ATOM 0 HA LEU A 24 -14.221 0.384 -2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.007 -1.914 -3.527 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -14.167 -1.128 -4.849 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.078 -2.447 -3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.719 -4.646 -3.006 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.203 -3.318 -1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.419 -4.120 -2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.628 -4.297 -5.447 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.323 -3.757 -5.483 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.043 -2.714 -6.147 1.00 0.00 H new ATOM 356 N ASN A 25 -12.621 -1.819 -1.119 1.00 0.00 N ATOM 357 CA ASN A 25 -12.543 -2.375 0.227 1.00 0.00 C ATOM 358 C ASN A 25 -11.202 -2.048 0.876 1.00 0.00 C ATOM 359 O ASN A 25 -10.228 -2.785 0.720 1.00 0.00 O ATOM 360 CB ASN A 25 -12.746 -3.893 0.187 1.00 0.00 C ATOM 361 CG ASN A 25 -13.065 -4.470 1.552 1.00 0.00 C ATOM 362 OD1 ASN A 25 -12.930 -3.793 2.572 1.00 0.00 O ATOM 363 ND2 ASN A 25 -13.487 -5.728 1.577 1.00 0.00 N ATOM 0 H ASN A 25 -11.879 -2.128 -1.747 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.335 -1.924 0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -13.556 -4.130 -0.503 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.845 -4.367 -0.203 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.714 -6.172 2.467 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.584 -6.251 0.707 1.00 0.00 H new ATOM 370 N ALA A 26 -11.158 -0.937 1.603 1.00 0.00 N ATOM 371 CA ALA A 26 -9.938 -0.512 2.278 1.00 0.00 C ATOM 372 C ALA A 26 -9.398 -1.615 3.182 1.00 0.00 C ATOM 373 O ALA A 26 -8.287 -2.105 2.980 1.00 0.00 O ATOM 374 CB ALA A 26 -10.192 0.754 3.081 1.00 0.00 C ATOM 0 H ALA A 26 -11.954 -0.314 1.740 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.186 -0.301 1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.272 1.059 3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.523 1.549 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.963 0.563 3.827 1.00 0.00 H new ATOM 380 N GLN A 27 -10.190 -2.000 4.177 1.00 0.00 N ATOM 381 CA GLN A 27 -9.789 -3.044 5.112 1.00 0.00 C ATOM 382 C GLN A 27 -10.660 -4.285 4.947 1.00 0.00 C ATOM 383 O GLN A 27 -11.606 -4.513 5.702 1.00 0.00 O ATOM 384 CB GLN A 27 -9.877 -2.531 6.549 1.00 0.00 C ATOM 385 CG GLN A 27 -11.260 -2.032 6.934 1.00 0.00 C ATOM 386 CD GLN A 27 -11.233 -1.105 8.133 1.00 0.00 C ATOM 387 OE1 GLN A 27 -11.111 -1.550 9.275 1.00 0.00 O ATOM 388 NE2 GLN A 27 -11.347 0.194 7.881 1.00 0.00 N ATOM 0 H GLN A 27 -11.113 -1.605 4.356 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.756 -3.316 4.894 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.586 -3.331 7.230 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.158 -1.722 6.682 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.703 -1.510 6.086 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.902 -2.885 7.154 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.446 0.520 6.920 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.335 0.865 8.649 1.00 0.00 H new ATOM 397 N PRO A 28 -10.336 -5.108 3.939 1.00 0.00 N ATOM 398 CA PRO A 28 -11.077 -6.340 3.653 1.00 0.00 C ATOM 399 C PRO A 28 -10.863 -7.407 4.721 1.00 0.00 C ATOM 400 O PRO A 28 -9.944 -7.308 5.535 1.00 0.00 O ATOM 401 CB PRO A 28 -10.497 -6.800 2.313 1.00 0.00 C ATOM 402 CG PRO A 28 -9.129 -6.210 2.270 1.00 0.00 C ATOM 403 CD PRO A 28 -9.220 -4.898 3.000 1.00 0.00 C ATOM 0 HA PRO A 28 -12.154 -6.172 3.632 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -10.461 -7.888 2.249 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.105 -6.452 1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.404 -6.871 2.745 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.800 -6.062 1.241 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.293 -4.664 3.523 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.419 -4.071 2.318 1.00 0.00 H new ATOM 411 N SER A 29 -11.717 -8.425 4.713 1.00 0.00 N ATOM 412 CA SER A 29 -11.622 -9.508 5.684 1.00 0.00 C ATOM 413 C SER A 29 -10.585 -10.539 5.248 1.00 0.00 C ATOM 414 O SER A 29 -10.103 -10.512 4.116 1.00 0.00 O ATOM 415 CB SER A 29 -12.984 -10.183 5.861 1.00 0.00 C ATOM 416 OG SER A 29 -14.008 -9.222 6.060 1.00 0.00 O ATOM 0 H SER A 29 -12.482 -8.522 4.045 1.00 0.00 H new ATOM 0 HA SER A 29 -11.308 -9.082 6.637 1.00 0.00 H new ATOM 0 HB2 SER A 29 -13.212 -10.785 4.981 1.00 0.00 H new ATOM 0 HB3 SER A 29 -12.949 -10.863 6.712 1.00 0.00 H new ATOM 0 HG SER A 29 -14.358 -8.932 5.192 1.00 0.00 H new ATOM 422 N ALA A 30 -10.246 -11.447 6.157 1.00 0.00 N ATOM 423 CA ALA A 30 -9.267 -12.489 5.868 1.00 0.00 C ATOM 424 C ALA A 30 -9.601 -13.210 4.567 1.00 0.00 C ATOM 425 O ALA A 30 -8.846 -13.143 3.598 1.00 0.00 O ATOM 426 CB ALA A 30 -9.196 -13.480 7.020 1.00 0.00 C ATOM 0 H ALA A 30 -10.634 -11.483 7.100 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.292 -12.015 5.750 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.462 -14.252 6.791 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.902 -12.959 7.931 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -10.173 -13.940 7.165 1.00 0.00 H new ATOM 432 N GLU A 31 -10.738 -13.901 4.553 1.00 0.00 N ATOM 433 CA GLU A 31 -11.169 -14.635 3.370 1.00 0.00 C ATOM 434 C GLU A 31 -10.788 -13.888 2.096 1.00 0.00 C ATOM 435 O GLU A 31 -10.377 -14.495 1.107 1.00 0.00 O ATOM 436 CB GLU A 31 -12.682 -14.863 3.408 1.00 0.00 C ATOM 437 CG GLU A 31 -13.089 -16.116 4.167 1.00 0.00 C ATOM 438 CD GLU A 31 -14.574 -16.407 4.058 1.00 0.00 C ATOM 439 OE1 GLU A 31 -15.365 -15.724 4.744 1.00 0.00 O ATOM 440 OE2 GLU A 31 -14.946 -17.315 3.286 1.00 0.00 O ATOM 0 H GLU A 31 -11.375 -13.967 5.347 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.663 -15.600 3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.160 -13.998 3.868 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.057 -14.929 2.387 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.527 -16.967 3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.821 -16.003 5.217 1.00 0.00 H new ATOM 447 N GLU A 32 -10.931 -12.566 2.127 1.00 0.00 N ATOM 448 CA GLU A 32 -10.604 -11.736 0.973 1.00 0.00 C ATOM 449 C GLU A 32 -9.098 -11.509 0.876 1.00 0.00 C ATOM 450 O GLU A 32 -8.521 -11.558 -0.211 1.00 0.00 O ATOM 451 CB GLU A 32 -11.328 -10.391 1.065 1.00 0.00 C ATOM 452 CG GLU A 32 -12.842 -10.514 1.079 1.00 0.00 C ATOM 453 CD GLU A 32 -13.403 -10.648 2.481 1.00 0.00 C ATOM 454 OE1 GLU A 32 -13.510 -11.790 2.972 1.00 0.00 O ATOM 455 OE2 GLU A 32 -13.735 -9.607 3.087 1.00 0.00 O ATOM 0 H GLU A 32 -11.271 -12.048 2.937 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.934 -12.259 0.075 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.006 -9.876 1.970 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.030 -9.769 0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.278 -9.638 0.599 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.138 -11.381 0.489 1.00 0.00 H new ATOM 462 N LEU A 33 -8.466 -11.263 2.019 1.00 0.00 N ATOM 463 CA LEU A 33 -7.027 -11.029 2.063 1.00 0.00 C ATOM 464 C LEU A 33 -6.265 -12.228 1.511 1.00 0.00 C ATOM 465 O LEU A 33 -5.597 -12.130 0.482 1.00 0.00 O ATOM 466 CB LEU A 33 -6.583 -10.744 3.499 1.00 0.00 C ATOM 467 CG LEU A 33 -6.948 -9.367 4.054 1.00 0.00 C ATOM 468 CD1 LEU A 33 -7.008 -9.403 5.574 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.951 -8.318 3.583 1.00 0.00 C ATOM 0 H LEU A 33 -8.928 -11.221 2.927 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.803 -10.162 1.441 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.018 -11.503 4.150 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.501 -10.860 3.553 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.934 -9.096 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.269 -8.414 5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.762 -10.123 5.891 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.036 -9.697 5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.228 -7.345 3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.952 -8.584 3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.958 -8.273 2.494 1.00 0.00 H new ATOM 481 N SER A 34 -6.367 -13.359 2.202 1.00 0.00 N ATOM 482 CA SER A 34 -5.684 -14.577 1.780 1.00 0.00 C ATOM 483 C SER A 34 -5.843 -14.797 0.279 1.00 0.00 C ATOM 484 O SER A 34 -4.877 -15.103 -0.421 1.00 0.00 O ATOM 485 CB SER A 34 -6.233 -15.784 2.544 1.00 0.00 C ATOM 486 OG SER A 34 -5.394 -16.914 2.380 1.00 0.00 O ATOM 0 H SER A 34 -6.916 -13.457 3.056 1.00 0.00 H new ATOM 0 HA SER A 34 -4.623 -14.465 2.003 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.318 -15.540 3.603 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.237 -16.017 2.189 1.00 0.00 H new ATOM 0 HG SER A 34 -5.765 -17.672 2.879 1.00 0.00 H new ATOM 492 N LYS A 35 -7.068 -14.636 -0.210 1.00 0.00 N ATOM 493 CA LYS A 35 -7.356 -14.817 -1.629 1.00 0.00 C ATOM 494 C LYS A 35 -6.579 -13.812 -2.472 1.00 0.00 C ATOM 495 O LYS A 35 -5.805 -14.192 -3.352 1.00 0.00 O ATOM 496 CB LYS A 35 -8.856 -14.666 -1.890 1.00 0.00 C ATOM 497 CG LYS A 35 -9.261 -14.989 -3.316 1.00 0.00 C ATOM 498 CD LYS A 35 -9.210 -13.757 -4.204 1.00 0.00 C ATOM 499 CE LYS A 35 -10.541 -13.021 -4.211 1.00 0.00 C ATOM 500 NZ LYS A 35 -10.614 -11.996 -3.132 1.00 0.00 N ATOM 0 H LYS A 35 -7.878 -14.380 0.355 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.044 -15.822 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.402 -15.319 -1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.155 -13.644 -1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.599 -15.756 -3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.269 -15.402 -3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.424 -13.087 -3.854 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.950 -14.050 -5.221 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.685 -12.541 -5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.353 -13.738 -4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.437 -12.188 -2.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.747 -12.032 -2.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.709 -11.051 -3.556 1.00 0.00 H new ATOM 514 N ILE A 36 -6.788 -12.528 -2.198 1.00 0.00 N ATOM 515 CA ILE A 36 -6.105 -11.469 -2.931 1.00 0.00 C ATOM 516 C ILE A 36 -4.607 -11.740 -3.019 1.00 0.00 C ATOM 517 O ILE A 36 -3.967 -11.425 -4.022 1.00 0.00 O ATOM 518 CB ILE A 36 -6.328 -10.095 -2.273 1.00 0.00 C ATOM 519 CG1 ILE A 36 -7.811 -9.718 -2.320 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.485 -9.033 -2.964 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.220 -8.739 -1.242 1.00 0.00 C ATOM 0 H ILE A 36 -7.425 -12.196 -1.474 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.530 -11.455 -3.935 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.019 -10.154 -1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.037 -9.287 -3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.411 -10.623 -2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.654 -8.067 -2.487 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.430 -9.297 -2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.766 -8.973 -4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.283 -8.517 -1.336 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.026 -9.175 -0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.646 -7.818 -1.350 1.00 0.00 H new ATOM 533 N ALA A 37 -4.054 -12.326 -1.963 1.00 0.00 N ATOM 534 CA ALA A 37 -2.631 -12.644 -1.922 1.00 0.00 C ATOM 535 C ALA A 37 -2.279 -13.715 -2.947 1.00 0.00 C ATOM 536 O ALA A 37 -1.305 -13.583 -3.688 1.00 0.00 O ATOM 537 CB ALA A 37 -2.232 -13.095 -0.525 1.00 0.00 C ATOM 0 H ALA A 37 -4.569 -12.591 -1.124 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.074 -11.741 -2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.168 -13.329 -0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.439 -12.297 0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.803 -13.982 -0.252 1.00 0.00 H new ATOM 543 N ASP A 38 -3.076 -14.778 -2.983 1.00 0.00 N ATOM 544 CA ASP A 38 -2.848 -15.873 -3.919 1.00 0.00 C ATOM 545 C ASP A 38 -2.831 -15.366 -5.357 1.00 0.00 C ATOM 546 O ASP A 38 -2.343 -16.045 -6.260 1.00 0.00 O ATOM 547 CB ASP A 38 -3.926 -16.945 -3.756 1.00 0.00 C ATOM 548 CG ASP A 38 -3.544 -18.257 -4.411 1.00 0.00 C ATOM 549 OD1 ASP A 38 -2.564 -18.884 -3.957 1.00 0.00 O ATOM 550 OD2 ASP A 38 -4.222 -18.656 -5.381 1.00 0.00 O ATOM 0 H ASP A 38 -3.885 -14.904 -2.375 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.875 -16.310 -3.696 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.110 -17.112 -2.695 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.860 -16.585 -4.188 1.00 0.00 H new ATOM 555 N SER A 39 -3.367 -14.167 -5.562 1.00 0.00 N ATOM 556 CA SER A 39 -3.418 -13.570 -6.892 1.00 0.00 C ATOM 557 C SER A 39 -2.129 -12.812 -7.196 1.00 0.00 C ATOM 558 O SER A 39 -1.598 -12.886 -8.305 1.00 0.00 O ATOM 559 CB SER A 39 -4.616 -12.626 -7.004 1.00 0.00 C ATOM 560 OG SER A 39 -5.814 -13.275 -6.617 1.00 0.00 O ATOM 0 H SER A 39 -3.772 -13.590 -4.825 1.00 0.00 H new ATOM 0 HA SER A 39 -3.528 -14.373 -7.621 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.453 -11.751 -6.375 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.707 -12.269 -8.030 1.00 0.00 H new ATOM 0 HG SER A 39 -6.565 -12.650 -6.696 1.00 0.00 H new ATOM 566 N VAL A 40 -1.629 -12.083 -6.204 1.00 0.00 N ATOM 567 CA VAL A 40 -0.402 -11.311 -6.363 1.00 0.00 C ATOM 568 C VAL A 40 0.820 -12.134 -5.968 1.00 0.00 C ATOM 569 O VAL A 40 1.906 -11.592 -5.765 1.00 0.00 O ATOM 570 CB VAL A 40 -0.436 -10.023 -5.521 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.407 -9.018 -6.119 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.803 -10.339 -4.079 1.00 0.00 C ATOM 0 H VAL A 40 -2.055 -12.011 -5.280 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.330 -11.044 -7.417 1.00 0.00 H new ATOM 0 HB VAL A 40 0.559 -9.578 -5.530 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.417 -8.114 -5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.094 -8.768 -7.133 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.408 -9.449 -6.144 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.822 -9.417 -3.498 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.786 -10.808 -4.048 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.063 -11.019 -3.656 1.00 0.00 H new ATOM 582 N ASN A 41 0.634 -13.445 -5.860 1.00 0.00 N ATOM 583 CA ASN A 41 1.720 -14.343 -5.488 1.00 0.00 C ATOM 584 C ASN A 41 2.368 -13.902 -4.180 1.00 0.00 C ATOM 585 O ASN A 41 3.577 -14.047 -3.991 1.00 0.00 O ATOM 586 CB ASN A 41 2.771 -14.392 -6.600 1.00 0.00 C ATOM 587 CG ASN A 41 2.318 -15.219 -7.787 1.00 0.00 C ATOM 588 OD1 ASN A 41 1.257 -15.840 -7.756 1.00 0.00 O ATOM 589 ND2 ASN A 41 3.125 -15.228 -8.843 1.00 0.00 N ATOM 0 H ASN A 41 -0.259 -13.909 -6.025 1.00 0.00 H new ATOM 0 HA ASN A 41 1.302 -15.340 -5.347 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.993 -13.378 -6.931 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.697 -14.808 -6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.873 -15.765 -9.673 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.996 -14.697 -8.824 1.00 0.00 H new ATOM 596 N LEU A 42 1.556 -13.362 -3.277 1.00 0.00 N ATOM 597 CA LEU A 42 2.049 -12.899 -1.984 1.00 0.00 C ATOM 598 C LEU A 42 1.304 -13.580 -0.841 1.00 0.00 C ATOM 599 O LEU A 42 0.165 -14.025 -0.988 1.00 0.00 O ATOM 600 CB LEU A 42 1.899 -11.381 -1.874 1.00 0.00 C ATOM 601 CG LEU A 42 2.861 -10.548 -2.720 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.709 -9.068 -2.401 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.297 -10.996 -2.494 1.00 0.00 C ATOM 0 H LEU A 42 0.554 -13.234 -3.416 1.00 0.00 H new ATOM 0 HA LEU A 42 3.105 -13.160 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.879 -11.116 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.028 -11.098 -0.829 1.00 0.00 H new ATOM 0 HG LEU A 42 2.614 -10.701 -3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.402 -8.491 -3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.688 -8.753 -2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.928 -8.899 -1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.967 -10.391 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.555 -10.873 -1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.399 -12.045 -2.773 1.00 0.00 H new ATOM 615 N PRO A 43 1.957 -13.661 0.327 1.00 0.00 N ATOM 616 CA PRO A 43 1.374 -14.284 1.520 1.00 0.00 C ATOM 617 C PRO A 43 0.232 -13.460 2.104 1.00 0.00 C ATOM 618 O PRO A 43 -0.094 -12.384 1.598 1.00 0.00 O ATOM 619 CB PRO A 43 2.547 -14.342 2.500 1.00 0.00 C ATOM 620 CG PRO A 43 3.455 -13.242 2.069 1.00 0.00 C ATOM 621 CD PRO A 43 3.315 -13.151 0.574 1.00 0.00 C ATOM 0 HA PRO A 43 0.938 -15.258 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.212 -14.199 3.527 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.049 -15.309 2.460 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.181 -12.300 2.545 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.486 -13.454 2.352 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.430 -12.126 0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.068 -13.750 0.063 1.00 0.00 H new ATOM 629 N LEU A 44 -0.374 -13.970 3.171 1.00 0.00 N ATOM 630 CA LEU A 44 -1.480 -13.280 3.825 1.00 0.00 C ATOM 631 C LEU A 44 -0.966 -12.194 4.765 1.00 0.00 C ATOM 632 O LEU A 44 -1.647 -11.199 5.013 1.00 0.00 O ATOM 633 CB LEU A 44 -2.341 -14.277 4.602 1.00 0.00 C ATOM 634 CG LEU A 44 -3.219 -13.688 5.707 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.264 -12.754 5.117 1.00 0.00 C ATOM 636 CD2 LEU A 44 -3.885 -14.797 6.508 1.00 0.00 C ATOM 0 H LEU A 44 -0.118 -14.859 3.601 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.088 -12.808 3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.984 -14.800 3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.684 -15.024 5.047 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.584 -13.112 6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.880 -12.344 5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.768 -11.940 4.588 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.895 -13.307 4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.506 -14.359 7.290 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.507 -15.401 5.847 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.120 -15.427 6.962 1.00 0.00 H new ATOM 648 N ASP A 45 0.241 -12.391 5.284 1.00 0.00 N ATOM 649 CA ASP A 45 0.849 -11.428 6.195 1.00 0.00 C ATOM 650 C ASP A 45 1.251 -10.157 5.452 1.00 0.00 C ATOM 651 O ASP A 45 0.853 -9.055 5.828 1.00 0.00 O ATOM 652 CB ASP A 45 2.072 -12.042 6.878 1.00 0.00 C ATOM 653 CG ASP A 45 2.837 -12.978 5.965 1.00 0.00 C ATOM 654 OD1 ASP A 45 2.484 -14.174 5.908 1.00 0.00 O ATOM 655 OD2 ASP A 45 3.791 -12.513 5.305 1.00 0.00 O ATOM 0 H ASP A 45 0.818 -13.209 5.089 1.00 0.00 H new ATOM 0 HA ASP A 45 0.112 -11.167 6.954 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.735 -11.245 7.214 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.753 -12.587 7.767 1.00 0.00 H new ATOM 660 N VAL A 46 2.043 -10.320 4.396 1.00 0.00 N ATOM 661 CA VAL A 46 2.498 -9.187 3.601 1.00 0.00 C ATOM 662 C VAL A 46 1.334 -8.279 3.219 1.00 0.00 C ATOM 663 O VAL A 46 1.376 -7.069 3.444 1.00 0.00 O ATOM 664 CB VAL A 46 3.214 -9.651 2.319 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.304 -8.514 1.314 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.597 -10.194 2.648 1.00 0.00 C ATOM 0 H VAL A 46 2.382 -11.226 4.072 1.00 0.00 H new ATOM 0 HA VAL A 46 3.201 -8.630 4.220 1.00 0.00 H new ATOM 0 HB VAL A 46 2.630 -10.454 1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.813 -8.862 0.415 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.300 -8.177 1.055 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.863 -7.686 1.750 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.089 -10.517 1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.191 -9.413 3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.503 -11.041 3.327 1.00 0.00 H new ATOM 676 N VAL A 47 0.294 -8.872 2.641 1.00 0.00 N ATOM 677 CA VAL A 47 -0.883 -8.118 2.228 1.00 0.00 C ATOM 678 C VAL A 47 -1.558 -7.456 3.426 1.00 0.00 C ATOM 679 O VAL A 47 -1.991 -6.304 3.349 1.00 0.00 O ATOM 680 CB VAL A 47 -1.905 -9.020 1.512 1.00 0.00 C ATOM 681 CG1 VAL A 47 -3.144 -8.225 1.128 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.276 -9.668 0.288 1.00 0.00 C ATOM 0 H VAL A 47 0.243 -9.872 2.448 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.540 -7.349 1.535 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.210 -9.811 2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.854 -8.880 0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.605 -7.813 2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.862 -7.412 0.459 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.012 -10.302 -0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.942 -8.894 -0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.423 -10.273 0.595 1.00 0.00 H new ATOM 692 N LYS A 48 -1.644 -8.188 4.529 1.00 0.00 N ATOM 693 CA LYS A 48 -2.264 -7.672 5.744 1.00 0.00 C ATOM 694 C LYS A 48 -1.536 -6.427 6.240 1.00 0.00 C ATOM 695 O LYS A 48 -2.161 -5.414 6.553 1.00 0.00 O ATOM 696 CB LYS A 48 -2.263 -8.745 6.836 1.00 0.00 C ATOM 697 CG LYS A 48 -3.485 -9.648 6.802 1.00 0.00 C ATOM 698 CD LYS A 48 -3.374 -10.774 7.816 1.00 0.00 C ATOM 699 CE LYS A 48 -3.754 -10.307 9.212 1.00 0.00 C ATOM 700 NZ LYS A 48 -3.156 -11.171 10.268 1.00 0.00 N ATOM 0 H LYS A 48 -1.292 -9.142 4.608 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.293 -7.400 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.367 -9.356 6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.207 -8.260 7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.379 -9.059 7.007 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.601 -10.067 5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.022 -11.598 7.518 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.354 -11.158 7.825 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.423 -9.278 9.354 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.839 -10.309 9.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.439 -10.820 11.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.492 -12.148 10.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.119 -11.149 10.188 1.00 0.00 H new ATOM 714 N LYS A 49 -0.212 -6.509 6.307 1.00 0.00 N ATOM 715 CA LYS A 49 0.603 -5.388 6.761 1.00 0.00 C ATOM 716 C LYS A 49 0.327 -4.142 5.927 1.00 0.00 C ATOM 717 O LYS A 49 -0.176 -3.141 6.436 1.00 0.00 O ATOM 718 CB LYS A 49 2.089 -5.746 6.688 1.00 0.00 C ATOM 719 CG LYS A 49 2.623 -6.394 7.955 1.00 0.00 C ATOM 720 CD LYS A 49 2.058 -7.790 8.147 1.00 0.00 C ATOM 721 CE LYS A 49 2.315 -8.306 9.555 1.00 0.00 C ATOM 722 NZ LYS A 49 1.274 -7.844 10.514 1.00 0.00 N ATOM 0 H LYS A 49 0.320 -7.341 6.052 1.00 0.00 H new ATOM 0 HA LYS A 49 0.339 -5.176 7.797 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.250 -6.422 5.849 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.662 -4.842 6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 49 3.711 -6.444 7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.369 -5.776 8.816 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.986 -7.780 7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.507 -8.469 7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.340 -9.396 9.543 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.295 -7.968 9.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.485 -8.217 11.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.267 -6.804 10.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.342 -8.188 10.207 1.00 0.00 H new ATOM 736 N TRP A 50 0.660 -4.210 4.644 1.00 0.00 N ATOM 737 CA TRP A 50 0.447 -3.086 3.737 1.00 0.00 C ATOM 738 C TRP A 50 -0.865 -2.376 4.051 1.00 0.00 C ATOM 739 O TRP A 50 -0.885 -1.168 4.289 1.00 0.00 O ATOM 740 CB TRP A 50 0.445 -3.569 2.286 1.00 0.00 C ATOM 741 CG TRP A 50 0.249 -2.464 1.292 1.00 0.00 C ATOM 742 CD1 TRP A 50 1.225 -1.751 0.656 1.00 0.00 C ATOM 743 CD2 TRP A 50 -1.001 -1.944 0.824 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.657 -0.818 -0.178 1.00 0.00 N ATOM 745 CE2 TRP A 50 -0.706 -0.918 -0.095 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.339 -2.248 1.090 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -1.703 -0.196 -0.745 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.325 -1.529 0.444 1.00 0.00 C ATOM 749 CH2 TRP A 50 -3.004 -0.514 -0.466 1.00 0.00 C ATOM 0 H TRP A 50 1.079 -5.031 4.207 1.00 0.00 H new ATOM 0 HA TRP A 50 1.264 -2.378 3.876 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.389 -4.073 2.077 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.346 -4.308 2.158 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.287 -1.899 0.789 1.00 0.00 H new ATOM 0 HE1 TRP A 50 1.168 -0.158 -0.764 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.597 -3.031 1.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -1.458 0.588 -1.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.362 -1.753 0.644 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -3.799 0.028 -0.957 1.00 0.00 H new ATOM 760 N PHE A 51 -1.957 -3.132 4.050 1.00 0.00 N ATOM 761 CA PHE A 51 -3.273 -2.573 4.333 1.00 0.00 C ATOM 762 C PHE A 51 -3.226 -1.660 5.556 1.00 0.00 C ATOM 763 O PHE A 51 -3.874 -0.616 5.589 1.00 0.00 O ATOM 764 CB PHE A 51 -4.290 -3.695 4.560 1.00 0.00 C ATOM 765 CG PHE A 51 -4.979 -4.143 3.303 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.792 -3.272 2.596 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.814 -5.433 2.830 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.427 -3.681 1.438 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.446 -5.848 1.673 1.00 0.00 C ATOM 770 CZ PHE A 51 -6.256 -4.971 0.976 1.00 0.00 C ATOM 0 H PHE A 51 -1.957 -4.133 3.856 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.581 -1.981 3.471 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.783 -4.548 5.011 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.040 -3.356 5.275 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -5.931 -2.262 2.953 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -4.184 -6.123 3.371 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -7.057 -2.992 0.895 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -5.307 -6.857 1.314 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.753 -5.294 0.073 1.00 0.00 H new ATOM 780 N GLU A 52 -2.453 -2.066 6.559 1.00 0.00 N ATOM 781 CA GLU A 52 -2.321 -1.286 7.784 1.00 0.00 C ATOM 782 C GLU A 52 -1.426 -0.070 7.562 1.00 0.00 C ATOM 783 O GLU A 52 -1.531 0.931 8.272 1.00 0.00 O ATOM 784 CB GLU A 52 -1.750 -2.153 8.908 1.00 0.00 C ATOM 785 CG GLU A 52 -2.765 -3.108 9.513 1.00 0.00 C ATOM 786 CD GLU A 52 -3.857 -2.390 10.282 1.00 0.00 C ATOM 787 OE1 GLU A 52 -3.676 -2.157 11.495 1.00 0.00 O ATOM 788 OE2 GLU A 52 -4.894 -2.060 9.667 1.00 0.00 O ATOM 0 H GLU A 52 -1.910 -2.929 6.547 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.313 -0.938 8.071 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.908 -2.727 8.521 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.360 -1.505 9.693 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.216 -3.703 8.719 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.253 -3.802 10.180 1.00 0.00 H new ATOM 795 N LYS A 53 -0.546 -0.163 6.570 1.00 0.00 N ATOM 796 CA LYS A 53 0.367 0.927 6.251 1.00 0.00 C ATOM 797 C LYS A 53 -0.375 2.082 5.588 1.00 0.00 C ATOM 798 O LYS A 53 -0.343 3.213 6.071 1.00 0.00 O ATOM 799 CB LYS A 53 1.486 0.430 5.332 1.00 0.00 C ATOM 800 CG LYS A 53 2.091 -0.892 5.771 1.00 0.00 C ATOM 801 CD LYS A 53 3.088 -0.700 6.901 1.00 0.00 C ATOM 802 CE LYS A 53 4.179 -1.760 6.868 1.00 0.00 C ATOM 803 NZ LYS A 53 4.988 -1.762 8.118 1.00 0.00 N ATOM 0 H LYS A 53 -0.446 -0.984 5.973 1.00 0.00 H new ATOM 0 HA LYS A 53 0.803 1.287 7.183 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.093 0.322 4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 53 2.272 1.184 5.290 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.298 -1.567 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.587 -1.366 4.924 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.538 0.290 6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.568 -0.742 7.858 1.00 0.00 H new ATOM 0 HE2 LYS A 53 3.727 -2.742 6.726 1.00 0.00 H new ATOM 0 HE3 LYS A 53 4.832 -1.583 6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.720 -2.498 8.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.440 -0.833 8.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.370 -1.956 8.931 1.00 0.00 H new ATOM 817 N MET A 54 -1.047 1.788 4.479 1.00 0.00 N ATOM 818 CA MET A 54 -1.801 2.802 3.750 1.00 0.00 C ATOM 819 C MET A 54 -2.860 3.437 4.643 1.00 0.00 C ATOM 820 O MET A 54 -3.060 4.652 4.618 1.00 0.00 O ATOM 821 CB MET A 54 -2.459 2.190 2.513 1.00 0.00 C ATOM 822 CG MET A 54 -2.806 3.210 1.442 1.00 0.00 C ATOM 823 SD MET A 54 -2.748 2.516 -0.222 1.00 0.00 S ATOM 824 CE MET A 54 -4.485 2.553 -0.663 1.00 0.00 C ATOM 0 H MET A 54 -1.085 0.856 4.066 1.00 0.00 H new ATOM 0 HA MET A 54 -1.105 3.579 3.433 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.789 1.442 2.088 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.368 1.669 2.815 1.00 0.00 H new ATOM 0 HG2 MET A 54 -3.804 3.606 1.632 1.00 0.00 H new ATOM 0 HG3 MET A 54 -2.113 4.049 1.506 1.00 0.00 H new ATOM 0 HE1 MET A 54 -4.722 1.686 -1.280 1.00 0.00 H new ATOM 0 HE2 MET A 54 -5.091 2.530 0.243 1.00 0.00 H new ATOM 0 HE3 MET A 54 -4.700 3.465 -1.220 1.00 0.00 H new ATOM 834 N GLN A 55 -3.537 2.609 5.432 1.00 0.00 N ATOM 835 CA GLN A 55 -4.579 3.091 6.332 1.00 0.00 C ATOM 836 C GLN A 55 -3.997 4.030 7.384 1.00 0.00 C ATOM 837 O GLN A 55 -4.678 4.932 7.870 1.00 0.00 O ATOM 838 CB GLN A 55 -5.279 1.914 7.013 1.00 0.00 C ATOM 839 CG GLN A 55 -6.298 1.216 6.127 1.00 0.00 C ATOM 840 CD GLN A 55 -6.952 0.032 6.810 1.00 0.00 C ATOM 841 OE1 GLN A 55 -7.781 0.197 7.706 1.00 0.00 O ATOM 842 NE2 GLN A 55 -6.584 -1.173 6.391 1.00 0.00 N ATOM 0 H GLN A 55 -3.383 1.601 5.467 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.308 3.645 5.740 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.529 1.190 7.329 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.778 2.271 7.914 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.067 1.930 5.832 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.809 0.879 5.213 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.894 -1.265 5.646 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.992 -2.007 6.814 1.00 0.00 H new ATOM 851 N ALA A 56 -2.733 3.810 7.731 1.00 0.00 N ATOM 852 CA ALA A 56 -2.059 4.638 8.724 1.00 0.00 C ATOM 853 C ALA A 56 -1.390 5.843 8.073 1.00 0.00 C ATOM 854 O ALA A 56 -1.215 6.884 8.703 1.00 0.00 O ATOM 855 CB ALA A 56 -1.035 3.814 9.491 1.00 0.00 C ATOM 0 H ALA A 56 -2.155 3.066 7.340 1.00 0.00 H new ATOM 0 HA ALA A 56 -2.810 5.007 9.423 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.539 4.445 10.229 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.537 2.989 9.997 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.294 3.417 8.797 1.00 0.00 H new ATOM 861 N GLY A 57 -1.019 5.694 6.805 1.00 0.00 N ATOM 862 CA GLY A 57 -0.372 6.779 6.089 1.00 0.00 C ATOM 863 C GLY A 57 1.059 6.452 5.711 1.00 0.00 C ATOM 864 O GLY A 57 1.657 7.131 4.876 1.00 0.00 O ATOM 0 H GLY A 57 -1.155 4.842 6.261 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.940 7.005 5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -0.385 7.677 6.707 1.00 0.00 H new ATOM 868 N GLN A 58 1.609 5.412 6.328 1.00 0.00 N ATOM 869 CA GLN A 58 2.981 5.000 6.053 1.00 0.00 C ATOM 870 C GLN A 58 3.249 4.967 4.552 1.00 0.00 C ATOM 871 O GLN A 58 4.266 5.479 4.083 1.00 0.00 O ATOM 872 CB GLN A 58 3.254 3.623 6.661 1.00 0.00 C ATOM 873 CG GLN A 58 3.603 3.669 8.140 1.00 0.00 C ATOM 874 CD GLN A 58 3.671 2.291 8.767 1.00 0.00 C ATOM 875 OE1 GLN A 58 4.733 1.668 8.813 1.00 0.00 O ATOM 876 NE2 GLN A 58 2.536 1.805 9.255 1.00 0.00 N ATOM 0 H GLN A 58 1.127 4.839 7.021 1.00 0.00 H new ATOM 0 HA GLN A 58 3.651 5.730 6.508 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.375 2.993 6.523 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.073 3.151 6.118 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.563 4.170 8.267 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.859 4.267 8.666 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.679 2.355 9.196 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.521 0.882 9.689 1.00 0.00 H new ATOM 885 N ILE A 59 2.331 4.364 3.805 1.00 0.00 N ATOM 886 CA ILE A 59 2.468 4.267 2.357 1.00 0.00 C ATOM 887 C ILE A 59 2.215 5.615 1.689 1.00 0.00 C ATOM 888 O ILE A 59 1.069 6.034 1.527 1.00 0.00 O ATOM 889 CB ILE A 59 1.499 3.226 1.768 1.00 0.00 C ATOM 890 CG1 ILE A 59 1.590 1.914 2.549 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.802 2.993 0.295 1.00 0.00 C ATOM 892 CD1 ILE A 59 2.774 1.056 2.155 1.00 0.00 C ATOM 0 H ILE A 59 1.484 3.935 4.178 1.00 0.00 H new ATOM 0 HA ILE A 59 3.492 3.952 2.158 1.00 0.00 H new ATOM 0 HB ILE A 59 0.482 3.609 1.854 1.00 0.00 H new ATOM 0 HG12 ILE A 59 1.652 2.138 3.614 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.673 1.345 2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.108 2.254 -0.107 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.692 3.930 -0.252 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.823 2.628 0.187 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.775 0.142 2.749 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.703 0.801 1.098 1.00 0.00 H new ATOM 0 HD13 ILE A 59 3.698 1.606 2.334 1.00 0.00 H new