USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 348 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 50 THR OG1 : rot 150:sc= -0.0823 USER MOD Set 1.2: A 52 ASN : amide:sc= -0.133 K(o=-0.21,f=-2.7!) USER MOD Set 2.1: A 12 CYS SG : rot -125:sc= -6.13! USER MOD Set 2.2: A 15 CYS SG : rot 90:sc= -4.47! USER MOD Set 2.3: A 22 CYS SG : rot -119:sc= -6.45! USER MOD Set 2.4: A 39 CYS SG : rot 159:sc= 0.0832 USER MOD Set 2.5: A 41 ASN : amide:sc= -2.96! K(o=-24!,f=-19) USER MOD Set 2.6: A 42 CYS SG : rot 87:sc= -1.5 USER MOD Set 2.7: A 49 CYS SG : rot 33:sc= -2.88! USER MOD Set 3.1: A 9 ASN : amide:sc= -4.4! K(o=-4.1!,f=-0.62) USER MOD Set 3.2: A 11 SER OG : rot 177:sc= 0.329 USER MOD Single : A 10 HIS : no HD1:sc= -0.0505 K(o=-0.051,f=-3.7!) USER MOD Single : A 17 LYS NZ :NH3+ -157:sc= -0.0562 (180deg=-0.146) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.59! K(o=-2.6!,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.702! C(o=-0.7!,f=-3.3!) USER MOD Single : A 34 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -93:sc= 0.452 USER MOD Single : A 43 LYS NZ :NH3+ 160:sc= -0.0874 (180deg=-0.587) USER MOD Single : A 46 ASN : amide:sc= -1.63 K(o=-1.6,f=-0.17) USER MOD Single : A 47 LYS NZ :NH3+ 156:sc= -0.717 (180deg=-0.811) USER MOD Single : A 55 SER OG : rot 72:sc= 0.555 USER MOD Single : A 56 SER OG : rot -74:sc= 0.533 USER MOD ----------------------------------------------------------------- ATOM 163 N ASN A 9 2.473 6.161 6.940 1.00 0.00 N ATOM 164 CA ASN A 9 3.196 5.730 8.107 1.00 0.00 C ATOM 165 C ASN A 9 3.115 6.821 9.166 1.00 0.00 C ATOM 166 O ASN A 9 3.664 7.900 9.008 1.00 0.00 O ATOM 167 CB ASN A 9 4.652 5.447 7.720 1.00 0.00 C ATOM 168 CG ASN A 9 5.607 6.298 8.561 1.00 0.00 C ATOM 169 OD1 ASN A 9 6.298 7.175 8.046 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.672 6.073 9.842 1.00 0.00 N ATOM 0 HA ASN A 9 2.762 4.815 8.512 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.874 4.390 7.866 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.801 5.661 6.662 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.299 6.626 10.426 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.095 5.344 10.262 1.00 0.00 H new ATOM 177 N HIS A 10 2.411 6.540 10.239 1.00 0.00 N ATOM 178 CA HIS A 10 2.275 7.508 11.306 1.00 0.00 C ATOM 179 C HIS A 10 3.277 7.208 12.421 1.00 0.00 C ATOM 180 O HIS A 10 3.508 8.034 13.304 1.00 0.00 O ATOM 181 CB HIS A 10 0.854 7.485 11.840 1.00 0.00 C ATOM 182 CG HIS A 10 -0.001 8.332 10.941 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.549 7.849 9.758 1.00 0.00 N ATOM 184 CD2 HIS A 10 -0.396 9.642 11.030 1.00 0.00 C ATOM 185 CE1 HIS A 10 -1.238 8.856 9.192 1.00 0.00 C ATOM 186 NE2 HIS A 10 -1.176 9.973 9.931 1.00 0.00 N ATOM 0 H HIS A 10 1.927 5.656 10.397 1.00 0.00 H new ATOM 0 HA HIS A 10 2.486 8.504 10.917 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.476 6.463 11.871 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.826 7.866 12.861 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.139 10.315 11.834 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.775 8.775 8.258 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.610 10.874 9.729 1.00 0.00 H new ATOM 195 N SER A 11 3.863 6.019 12.374 1.00 0.00 N ATOM 196 CA SER A 11 4.827 5.614 13.377 1.00 0.00 C ATOM 197 C SER A 11 5.976 6.618 13.458 1.00 0.00 C ATOM 198 O SER A 11 6.343 7.259 12.471 1.00 0.00 O ATOM 199 CB SER A 11 5.372 4.232 13.040 1.00 0.00 C ATOM 200 OG SER A 11 6.175 4.296 11.875 1.00 0.00 O ATOM 0 H SER A 11 3.685 5.322 11.651 1.00 0.00 H new ATOM 0 HA SER A 11 4.327 5.581 14.345 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.959 3.851 13.875 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.548 3.535 12.885 1.00 0.00 H new ATOM 0 HG SER A 11 6.565 3.415 11.698 1.00 0.00 H new ATOM 206 N CYS A 12 6.522 6.747 14.653 1.00 0.00 N ATOM 207 CA CYS A 12 7.610 7.663 14.907 1.00 0.00 C ATOM 208 C CYS A 12 8.846 7.319 14.049 1.00 0.00 C ATOM 209 O CYS A 12 8.944 6.233 13.475 1.00 0.00 O ATOM 210 CB CYS A 12 7.947 7.599 16.383 1.00 0.00 C ATOM 211 SG CYS A 12 8.845 6.078 16.750 1.00 0.00 S ATOM 0 H CYS A 12 6.221 6.219 15.472 1.00 0.00 H new ATOM 0 HA CYS A 12 7.306 8.674 14.635 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.550 8.463 16.664 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.033 7.642 16.975 1.00 0.00 H new ATOM 0 HG CYS A 12 8.231 5.429 17.694 1.00 0.00 H new ATOM 216 N ASP A 13 9.765 8.280 13.956 1.00 0.00 N ATOM 217 CA ASP A 13 10.993 8.144 13.158 1.00 0.00 C ATOM 218 C ASP A 13 11.658 6.759 13.221 1.00 0.00 C ATOM 219 O ASP A 13 11.926 6.153 12.188 1.00 0.00 O ATOM 220 CB ASP A 13 12.016 9.178 13.612 1.00 0.00 C ATOM 221 CG ASP A 13 11.961 10.400 12.701 1.00 0.00 C ATOM 222 OD1 ASP A 13 12.661 10.403 11.701 1.00 0.00 O ATOM 223 OD2 ASP A 13 11.212 11.303 13.008 1.00 0.00 O ATOM 0 H ASP A 13 9.683 9.179 14.431 1.00 0.00 H new ATOM 0 HA ASP A 13 10.678 8.296 12.126 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.815 9.473 14.642 1.00 0.00 H new ATOM 0 HB3 ASP A 13 13.016 8.745 13.593 1.00 0.00 H new ATOM 228 N PRO A 14 12.002 6.260 14.412 1.00 0.00 N ATOM 229 CA PRO A 14 12.708 4.982 14.557 1.00 0.00 C ATOM 230 C PRO A 14 11.963 3.763 13.997 1.00 0.00 C ATOM 231 O PRO A 14 12.587 2.849 13.459 1.00 0.00 O ATOM 232 CB PRO A 14 12.956 4.872 16.057 1.00 0.00 C ATOM 233 CG PRO A 14 11.885 5.742 16.682 1.00 0.00 C ATOM 234 CD PRO A 14 11.702 6.892 15.694 1.00 0.00 C ATOM 0 HA PRO A 14 13.623 4.977 13.965 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.878 3.840 16.398 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.955 5.220 16.321 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.957 5.189 16.823 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.192 6.106 17.663 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.689 7.293 15.721 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.378 7.720 15.906 1.00 0.00 H new ATOM 242 N CYS A 15 10.649 3.730 14.120 1.00 0.00 N ATOM 243 CA CYS A 15 9.902 2.595 13.617 1.00 0.00 C ATOM 244 C CYS A 15 9.709 2.684 12.106 1.00 0.00 C ATOM 245 O CYS A 15 9.956 1.719 11.393 1.00 0.00 O ATOM 246 CB CYS A 15 8.551 2.539 14.293 1.00 0.00 C ATOM 247 SG CYS A 15 8.783 2.346 16.066 1.00 0.00 S ATOM 0 H CYS A 15 10.087 4.461 14.555 1.00 0.00 H new ATOM 0 HA CYS A 15 10.469 1.691 13.837 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.989 3.450 14.085 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.968 1.707 13.898 1.00 0.00 H new ATOM 0 HG CYS A 15 8.849 3.518 16.625 1.00 0.00 H new ATOM 252 N ARG A 16 9.250 3.828 11.619 1.00 0.00 N ATOM 253 CA ARG A 16 9.023 3.974 10.188 1.00 0.00 C ATOM 254 C ARG A 16 10.275 3.552 9.412 1.00 0.00 C ATOM 255 O ARG A 16 10.183 2.908 8.367 1.00 0.00 O ATOM 256 CB ARG A 16 8.637 5.413 9.854 1.00 0.00 C ATOM 257 CG ARG A 16 9.806 6.340 10.126 1.00 0.00 C ATOM 258 CD ARG A 16 9.380 7.790 9.904 1.00 0.00 C ATOM 259 NE ARG A 16 10.560 8.640 9.845 1.00 0.00 N ATOM 260 CZ ARG A 16 11.363 8.644 8.786 1.00 0.00 C ATOM 261 NH1 ARG A 16 11.090 7.902 7.742 1.00 0.00 N ATOM 262 NH2 ARG A 16 12.426 9.406 8.787 1.00 0.00 N ATOM 0 H ARG A 16 9.031 4.652 12.179 1.00 0.00 H new ATOM 0 HA ARG A 16 8.198 3.325 9.893 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.341 5.485 8.808 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.776 5.715 10.450 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.157 6.207 11.149 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.639 6.092 9.469 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.811 7.875 8.978 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.725 8.115 10.712 1.00 0.00 H new ATOM 0 HE ARG A 16 10.776 9.247 10.636 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.256 7.315 7.738 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.712 7.911 6.933 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.633 9.991 9.596 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.048 9.415 7.978 1.00 0.00 H new ATOM 276 N LYS A 17 11.445 3.898 9.936 1.00 0.00 N ATOM 277 CA LYS A 17 12.696 3.529 9.289 1.00 0.00 C ATOM 278 C LYS A 17 12.877 2.008 9.322 1.00 0.00 C ATOM 279 O LYS A 17 13.253 1.390 8.327 1.00 0.00 O ATOM 280 CB LYS A 17 13.862 4.199 10.007 1.00 0.00 C ATOM 281 CG LYS A 17 13.743 5.714 9.869 1.00 0.00 C ATOM 282 CD LYS A 17 14.677 6.388 10.867 1.00 0.00 C ATOM 283 CE LYS A 17 14.363 7.879 10.928 1.00 0.00 C ATOM 284 NZ LYS A 17 15.127 8.506 12.043 1.00 0.00 N ATOM 0 H LYS A 17 11.553 4.429 10.800 1.00 0.00 H new ATOM 0 HA LYS A 17 12.670 3.861 8.251 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.864 3.918 11.060 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.807 3.858 9.585 1.00 0.00 H new ATOM 0 HG2 LYS A 17 13.997 6.019 8.854 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.714 6.027 10.048 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.558 5.939 11.853 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.715 6.236 10.571 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.624 8.355 9.983 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.294 8.030 11.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.652 9.382 12.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.172 7.847 12.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.091 8.726 11.722 1.00 0.00 H new ATOM 298 N GLY A 18 12.612 1.413 10.477 1.00 0.00 N ATOM 299 CA GLY A 18 12.757 -0.028 10.637 1.00 0.00 C ATOM 300 C GLY A 18 11.492 -0.781 10.197 1.00 0.00 C ATOM 301 O GLY A 18 11.344 -1.969 10.481 1.00 0.00 O ATOM 0 H GLY A 18 12.297 1.903 11.314 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.609 -0.375 10.052 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.973 -0.258 11.680 1.00 0.00 H new ATOM 305 N LYS A 19 10.590 -0.097 9.500 1.00 0.00 N ATOM 306 CA LYS A 19 9.362 -0.723 9.030 1.00 0.00 C ATOM 307 C LYS A 19 8.495 -1.193 10.205 1.00 0.00 C ATOM 308 O LYS A 19 7.991 -2.314 10.207 1.00 0.00 O ATOM 309 CB LYS A 19 9.701 -1.909 8.131 1.00 0.00 C ATOM 310 CG LYS A 19 8.942 -1.776 6.816 1.00 0.00 C ATOM 311 CD LYS A 19 9.215 -2.995 5.940 1.00 0.00 C ATOM 312 CE LYS A 19 8.509 -2.828 4.599 1.00 0.00 C ATOM 313 NZ LYS A 19 8.786 -4.013 3.737 1.00 0.00 N ATOM 0 H LYS A 19 10.687 0.887 9.250 1.00 0.00 H new ATOM 0 HA LYS A 19 8.796 0.017 8.464 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.774 -1.943 7.943 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.434 -2.843 8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.873 -1.687 7.009 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.249 -0.868 6.298 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.288 -3.112 5.786 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.864 -3.899 6.437 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.435 -2.721 4.753 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.853 -1.919 4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.304 -3.898 2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.811 -4.096 3.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.437 -4.873 4.206 1.00 0.00 H new ATOM 327 N ARG A 20 8.310 -0.328 11.192 1.00 0.00 N ATOM 328 CA ARG A 20 7.490 -0.667 12.342 1.00 0.00 C ATOM 329 C ARG A 20 6.384 0.371 12.497 1.00 0.00 C ATOM 330 O ARG A 20 6.621 1.573 12.394 1.00 0.00 O ATOM 331 CB ARG A 20 8.336 -0.708 13.611 1.00 0.00 C ATOM 332 CG ARG A 20 9.365 -1.828 13.508 1.00 0.00 C ATOM 333 CD ARG A 20 8.663 -3.176 13.626 1.00 0.00 C ATOM 334 NE ARG A 20 9.651 -4.242 13.716 1.00 0.00 N ATOM 335 CZ ARG A 20 10.296 -4.684 12.639 1.00 0.00 C ATOM 336 NH1 ARG A 20 10.027 -4.198 11.453 1.00 0.00 N ATOM 337 NH2 ARG A 20 11.199 -5.623 12.764 1.00 0.00 N ATOM 0 H ARG A 20 8.715 0.608 11.218 1.00 0.00 H new ATOM 0 HA ARG A 20 7.053 -1.653 12.185 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.839 0.248 13.755 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.698 -0.867 14.480 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.894 -1.764 12.557 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.111 -1.724 14.296 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.022 -3.186 14.508 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.019 -3.337 12.762 1.00 0.00 H new ATOM 0 HE ARG A 20 9.853 -4.659 14.625 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.317 -3.473 11.348 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.528 -4.544 10.634 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.406 -6.013 13.684 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.696 -5.965 11.942 1.00 0.00 H new ATOM 351 N ARG A 21 5.182 -0.102 12.754 1.00 0.00 N ATOM 352 CA ARG A 21 4.053 0.783 12.942 1.00 0.00 C ATOM 353 C ARG A 21 3.731 0.816 14.429 1.00 0.00 C ATOM 354 O ARG A 21 3.540 -0.227 15.050 1.00 0.00 O ATOM 355 CB ARG A 21 2.853 0.266 12.167 1.00 0.00 C ATOM 356 CG ARG A 21 3.292 -0.177 10.774 1.00 0.00 C ATOM 357 CD ARG A 21 2.078 -0.664 9.990 1.00 0.00 C ATOM 358 NE ARG A 21 2.488 -1.118 8.669 1.00 0.00 N ATOM 359 CZ ARG A 21 1.605 -1.601 7.798 1.00 0.00 C ATOM 360 NH1 ARG A 21 0.338 -1.691 8.120 1.00 0.00 N ATOM 361 NH2 ARG A 21 2.004 -1.993 6.617 1.00 0.00 N ATOM 0 H ARG A 21 4.962 -1.095 12.837 1.00 0.00 H new ATOM 0 HA ARG A 21 4.291 1.783 12.580 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.398 -0.570 12.698 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.095 1.045 12.089 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.768 0.652 10.250 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.032 -0.973 10.850 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.590 -1.477 10.528 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.348 0.140 9.897 1.00 0.00 H new ATOM 0 HE ARG A 21 3.472 -1.065 8.406 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.024 -1.390 9.042 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.334 -2.062 7.448 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.990 -1.928 6.364 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.329 -2.364 5.948 1.00 0.00 H new ATOM 375 N CYS A 22 3.700 2.000 15.009 1.00 0.00 N ATOM 376 CA CYS A 22 3.432 2.097 16.432 1.00 0.00 C ATOM 377 C CYS A 22 2.129 2.829 16.732 1.00 0.00 C ATOM 378 O CYS A 22 1.381 3.221 15.837 1.00 0.00 O ATOM 379 CB CYS A 22 4.575 2.808 17.139 1.00 0.00 C ATOM 380 SG CYS A 22 5.320 4.075 16.079 1.00 0.00 S ATOM 0 H CYS A 22 3.853 2.889 14.532 1.00 0.00 H new ATOM 0 HA CYS A 22 3.337 1.076 16.801 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.208 3.268 18.056 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.334 2.081 17.429 1.00 0.00 H new ATOM 0 HG CYS A 22 6.574 3.793 15.881 1.00 0.00 H new ATOM 385 N ASP A 23 1.888 3.000 18.024 1.00 0.00 N ATOM 386 CA ASP A 23 0.698 3.680 18.505 1.00 0.00 C ATOM 387 C ASP A 23 0.777 5.158 18.135 1.00 0.00 C ATOM 388 O ASP A 23 -0.225 5.778 17.785 1.00 0.00 O ATOM 389 CB ASP A 23 0.617 3.543 20.023 1.00 0.00 C ATOM 390 CG ASP A 23 1.024 2.129 20.452 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.159 1.270 20.487 1.00 0.00 O ATOM 392 OD2 ASP A 23 2.202 1.928 20.725 1.00 0.00 O ATOM 0 H ASP A 23 2.509 2.672 18.764 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.187 3.235 18.050 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.270 4.276 20.496 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.398 3.755 20.360 1.00 0.00 H new ATOM 397 N ALA A 24 1.985 5.705 18.230 1.00 0.00 N ATOM 398 CA ALA A 24 2.233 7.104 17.918 1.00 0.00 C ATOM 399 C ALA A 24 1.433 7.540 16.688 1.00 0.00 C ATOM 400 O ALA A 24 1.767 7.190 15.558 1.00 0.00 O ATOM 401 CB ALA A 24 3.717 7.299 17.639 1.00 0.00 C ATOM 0 H ALA A 24 2.815 5.191 18.525 1.00 0.00 H new ATOM 0 HA ALA A 24 1.923 7.709 18.770 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.909 8.346 17.404 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.293 7.013 18.519 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.013 6.678 16.794 1.00 0.00 H new ATOM 407 N PRO A 25 0.368 8.318 16.902 1.00 0.00 N ATOM 408 CA PRO A 25 -0.483 8.817 15.833 1.00 0.00 C ATOM 409 C PRO A 25 0.112 10.062 15.185 1.00 0.00 C ATOM 410 O PRO A 25 1.267 10.398 15.419 1.00 0.00 O ATOM 411 CB PRO A 25 -1.792 9.138 16.539 1.00 0.00 C ATOM 412 CG PRO A 25 -1.407 9.437 17.984 1.00 0.00 C ATOM 413 CD PRO A 25 -0.057 8.759 18.228 1.00 0.00 C ATOM 0 HA PRO A 25 -0.604 8.099 15.022 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.288 9.993 16.079 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.486 8.299 16.482 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.336 10.512 18.151 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.161 9.056 18.672 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.662 9.450 18.667 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.152 7.919 18.916 1.00 0.00 H new ATOM 421 N GLU A 26 -0.686 10.758 14.394 1.00 0.00 N ATOM 422 CA GLU A 26 -0.210 11.971 13.756 1.00 0.00 C ATOM 423 C GLU A 26 -0.024 13.057 14.821 1.00 0.00 C ATOM 424 O GLU A 26 0.566 14.104 14.566 1.00 0.00 O ATOM 425 CB GLU A 26 -1.223 12.432 12.714 1.00 0.00 C ATOM 426 CG GLU A 26 -0.534 13.322 11.686 1.00 0.00 C ATOM 427 CD GLU A 26 -1.482 13.594 10.518 1.00 0.00 C ATOM 428 OE1 GLU A 26 -1.861 12.642 9.857 1.00 0.00 O ATOM 429 OE2 GLU A 26 -1.816 14.747 10.306 1.00 0.00 O ATOM 0 H GLU A 26 -1.652 10.509 14.181 1.00 0.00 H new ATOM 0 HA GLU A 26 0.743 11.780 13.262 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.670 11.569 12.221 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.033 12.978 13.197 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.233 14.262 12.149 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.374 12.840 11.324 1.00 0.00 H new ATOM 436 N ASN A 27 -0.541 12.794 16.017 1.00 0.00 N ATOM 437 CA ASN A 27 -0.442 13.736 17.107 1.00 0.00 C ATOM 438 C ASN A 27 0.304 13.109 18.289 1.00 0.00 C ATOM 439 O ASN A 27 -0.196 13.096 19.409 1.00 0.00 O ATOM 440 CB ASN A 27 -1.854 14.124 17.530 1.00 0.00 C ATOM 441 CG ASN A 27 -2.129 15.573 17.172 1.00 0.00 C ATOM 442 OD1 ASN A 27 -3.198 15.921 16.675 1.00 0.00 O ATOM 443 ND2 ASN A 27 -1.203 16.439 17.423 1.00 0.00 N ATOM 0 H ASN A 27 -1.033 11.931 16.248 1.00 0.00 H new ATOM 0 HA ASN A 27 0.113 14.617 16.786 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.580 13.476 17.038 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.973 13.978 18.604 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.355 17.425 17.209 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.320 16.137 17.836 1.00 0.00 H new ATOM 450 N ARG A 28 1.502 12.596 18.040 1.00 0.00 N ATOM 451 CA ARG A 28 2.289 11.988 19.093 1.00 0.00 C ATOM 452 C ARG A 28 2.702 13.056 20.108 1.00 0.00 C ATOM 453 O ARG A 28 2.765 12.799 21.306 1.00 0.00 O ATOM 454 CB ARG A 28 3.510 11.323 18.471 1.00 0.00 C ATOM 455 CG ARG A 28 4.780 11.816 19.140 1.00 0.00 C ATOM 456 CD ARG A 28 5.978 11.436 18.284 1.00 0.00 C ATOM 457 NE ARG A 28 7.202 11.896 18.922 1.00 0.00 N ATOM 458 CZ ARG A 28 7.480 13.194 19.034 1.00 0.00 C ATOM 459 NH1 ARG A 28 6.702 14.092 18.478 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.556 13.575 19.672 1.00 0.00 N ATOM 0 H ARG A 28 1.944 12.591 17.121 1.00 0.00 H new ATOM 0 HA ARG A 28 1.703 11.233 19.617 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.434 10.240 18.574 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.546 11.540 17.403 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.740 12.897 19.270 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.875 11.378 20.134 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.012 10.355 18.148 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.884 11.880 17.293 1.00 0.00 H new ATOM 0 HE ARG A 28 7.861 11.210 19.291 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.877 13.798 17.955 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.922 15.084 18.569 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.179 12.879 20.082 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.772 14.568 19.760 1.00 0.00 H new ATOM 474 N ASN A 29 2.954 14.265 19.631 1.00 0.00 N ATOM 475 CA ASN A 29 3.319 15.349 20.528 1.00 0.00 C ATOM 476 C ASN A 29 2.143 15.606 21.463 1.00 0.00 C ATOM 477 O ASN A 29 2.276 15.609 22.687 1.00 0.00 O ATOM 478 CB ASN A 29 3.630 16.611 19.730 1.00 0.00 C ATOM 479 CG ASN A 29 3.908 17.772 20.686 1.00 0.00 C ATOM 480 OD1 ASN A 29 4.835 17.726 21.492 1.00 0.00 O ATOM 481 ND2 ASN A 29 3.134 18.822 20.624 1.00 0.00 N ATOM 0 H ASN A 29 2.914 14.518 18.644 1.00 0.00 H new ATOM 0 HA ASN A 29 4.207 15.078 21.099 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.494 16.442 19.087 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.791 16.857 19.079 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.296 19.613 21.248 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.367 18.851 19.952 1.00 0.00 H new ATOM 488 N GLU A 30 0.980 15.782 20.861 1.00 0.00 N ATOM 489 CA GLU A 30 -0.238 15.999 21.614 1.00 0.00 C ATOM 490 C GLU A 30 -0.572 14.745 22.427 1.00 0.00 C ATOM 491 O GLU A 30 -1.289 14.806 23.423 1.00 0.00 O ATOM 492 CB GLU A 30 -1.371 16.292 20.643 1.00 0.00 C ATOM 493 CG GLU A 30 -1.678 17.782 20.651 1.00 0.00 C ATOM 494 CD GLU A 30 -2.774 18.083 19.630 1.00 0.00 C ATOM 495 OE1 GLU A 30 -3.842 17.509 19.755 1.00 0.00 O ATOM 496 OE2 GLU A 30 -2.525 18.876 18.739 1.00 0.00 O ATOM 0 H GLU A 30 0.856 15.778 19.849 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.106 16.840 22.294 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.094 15.973 19.638 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.259 15.726 20.923 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.998 18.093 21.646 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.779 18.350 20.413 1.00 0.00 H new ATOM 503 N ALA A 31 -0.040 13.612 21.997 1.00 0.00 N ATOM 504 CA ALA A 31 -0.278 12.363 22.687 1.00 0.00 C ATOM 505 C ALA A 31 0.403 12.430 24.049 1.00 0.00 C ATOM 506 O ALA A 31 -0.180 12.074 25.067 1.00 0.00 O ATOM 507 CB ALA A 31 0.282 11.204 21.861 1.00 0.00 C ATOM 0 H ALA A 31 0.558 13.536 21.174 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.347 12.199 22.822 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.101 10.264 22.383 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.210 11.179 20.889 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.354 11.341 21.722 1.00 0.00 H new ATOM 513 N ASN A 32 1.632 12.919 24.055 1.00 0.00 N ATOM 514 CA ASN A 32 2.378 13.055 25.294 1.00 0.00 C ATOM 515 C ASN A 32 1.603 13.948 26.257 1.00 0.00 C ATOM 516 O ASN A 32 1.547 13.689 27.458 1.00 0.00 O ATOM 517 CB ASN A 32 3.734 13.687 25.013 1.00 0.00 C ATOM 518 CG ASN A 32 4.698 12.648 24.438 1.00 0.00 C ATOM 519 OD1 ASN A 32 5.539 12.100 25.148 1.00 0.00 O ATOM 520 ND2 ASN A 32 4.601 12.347 23.172 1.00 0.00 N ATOM 0 H ASN A 32 2.132 13.227 23.221 1.00 0.00 H new ATOM 0 HA ASN A 32 2.520 12.069 25.735 1.00 0.00 H new ATOM 0 HB2 ASN A 32 3.619 14.513 24.311 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.145 14.104 25.932 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.226 11.652 22.764 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.900 12.807 22.591 1.00 0.00 H new ATOM 527 N GLU A 33 1.004 14.997 25.717 1.00 0.00 N ATOM 528 CA GLU A 33 0.231 15.916 26.536 1.00 0.00 C ATOM 529 C GLU A 33 -0.981 15.193 27.130 1.00 0.00 C ATOM 530 O GLU A 33 -1.275 15.312 28.318 1.00 0.00 O ATOM 531 CB GLU A 33 -0.236 17.088 25.680 1.00 0.00 C ATOM 532 CG GLU A 33 -0.996 18.086 26.543 1.00 0.00 C ATOM 533 CD GLU A 33 -1.440 19.272 25.686 1.00 0.00 C ATOM 534 OE1 GLU A 33 -0.579 19.917 25.114 1.00 0.00 O ATOM 535 OE2 GLU A 33 -2.634 19.512 25.615 1.00 0.00 O ATOM 0 H GLU A 33 1.037 15.232 24.725 1.00 0.00 H new ATOM 0 HA GLU A 33 0.855 16.286 27.349 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.621 17.574 25.214 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.876 16.729 24.874 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.864 17.605 26.994 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.363 18.432 27.360 1.00 0.00 H new ATOM 542 N ASN A 34 -1.682 14.452 26.285 1.00 0.00 N ATOM 543 CA ASN A 34 -2.865 13.718 26.714 1.00 0.00 C ATOM 544 C ASN A 34 -2.520 12.648 27.759 1.00 0.00 C ATOM 545 O ASN A 34 -3.305 12.384 28.667 1.00 0.00 O ATOM 546 CB ASN A 34 -3.510 13.063 25.500 1.00 0.00 C ATOM 547 CG ASN A 34 -4.480 14.041 24.840 1.00 0.00 C ATOM 548 OD1 ASN A 34 -5.617 14.203 25.277 1.00 0.00 O ATOM 549 ND2 ASN A 34 -4.062 14.717 23.808 1.00 0.00 N ATOM 0 H ASN A 34 -1.453 14.342 25.297 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.557 14.421 27.178 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.743 12.761 24.787 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.039 12.159 25.801 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.681 15.389 23.354 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.116 14.574 23.454 1.00 0.00 H new ATOM 556 N GLY A 35 -1.358 12.027 27.622 1.00 0.00 N ATOM 557 CA GLY A 35 -0.953 10.985 28.564 1.00 0.00 C ATOM 558 C GLY A 35 0.055 10.027 27.917 1.00 0.00 C ATOM 559 O GLY A 35 0.863 9.402 28.601 1.00 0.00 O ATOM 0 H GLY A 35 -0.685 12.220 26.880 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.511 11.441 29.450 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.829 10.428 28.896 1.00 0.00 H new ATOM 563 N TRP A 36 0.001 9.934 26.593 1.00 0.00 N ATOM 564 CA TRP A 36 0.907 9.082 25.837 1.00 0.00 C ATOM 565 C TRP A 36 2.356 9.489 26.145 1.00 0.00 C ATOM 566 O TRP A 36 2.591 10.434 26.893 1.00 0.00 O ATOM 567 CB TRP A 36 0.587 9.284 24.361 1.00 0.00 C ATOM 568 CG TRP A 36 1.176 8.284 23.422 1.00 0.00 C ATOM 569 CD1 TRP A 36 0.702 7.041 23.195 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.317 8.449 22.545 1.00 0.00 C ATOM 571 NE1 TRP A 36 1.493 6.437 22.232 1.00 0.00 N ATOM 572 CE2 TRP A 36 2.503 7.266 21.800 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.197 9.511 22.339 1.00 0.00 C ATOM 574 CZ2 TRP A 36 3.537 7.147 20.871 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.236 9.396 21.410 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.411 8.218 20.672 1.00 0.00 C ATOM 0 H TRP A 36 -0.669 10.445 26.018 1.00 0.00 H new ATOM 0 HA TRP A 36 0.789 8.032 26.103 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.496 9.273 24.239 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.931 10.276 24.067 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.151 6.593 23.683 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.345 5.490 21.884 1.00 0.00 H new ATOM 0 HE3 TRP A 36 3.076 10.426 22.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 3.661 6.233 20.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.912 10.225 21.260 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.215 8.139 19.955 1.00 0.00 H new ATOM 587 N VAL A 37 3.324 8.784 25.576 1.00 0.00 N ATOM 588 CA VAL A 37 4.716 9.101 25.821 1.00 0.00 C ATOM 589 C VAL A 37 5.603 8.085 25.106 1.00 0.00 C ATOM 590 O VAL A 37 5.960 7.045 25.657 1.00 0.00 O ATOM 591 CB VAL A 37 4.991 9.088 27.320 1.00 0.00 C ATOM 592 CG1 VAL A 37 4.462 7.797 27.942 1.00 0.00 C ATOM 593 CG2 VAL A 37 6.489 9.191 27.552 1.00 0.00 C ATOM 0 H VAL A 37 3.169 7.996 24.947 1.00 0.00 H new ATOM 0 HA VAL A 37 4.938 10.096 25.435 1.00 0.00 H new ATOM 0 HB VAL A 37 4.486 9.934 27.786 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.664 7.800 29.013 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.387 7.727 27.776 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.957 6.942 27.481 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.693 9.182 28.623 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.989 8.345 27.080 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.861 10.120 27.119 1.00 0.00 H new ATOM 603 N SER A 38 5.931 8.392 23.863 1.00 0.00 N ATOM 604 CA SER A 38 6.741 7.516 23.052 1.00 0.00 C ATOM 605 C SER A 38 5.955 6.250 22.740 1.00 0.00 C ATOM 606 O SER A 38 5.158 5.767 23.544 1.00 0.00 O ATOM 607 CB SER A 38 8.039 7.161 23.758 1.00 0.00 C ATOM 608 OG SER A 38 8.575 8.318 24.384 1.00 0.00 O ATOM 0 H SER A 38 5.643 9.251 23.395 1.00 0.00 H new ATOM 0 HA SER A 38 6.993 8.032 22.126 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.859 6.384 24.501 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.755 6.758 23.042 1.00 0.00 H new ATOM 0 HG SER A 38 9.411 8.086 24.840 1.00 0.00 H new ATOM 614 N CYS A 39 6.176 5.733 21.561 1.00 0.00 N ATOM 615 CA CYS A 39 5.490 4.549 21.126 1.00 0.00 C ATOM 616 C CYS A 39 6.047 3.335 21.851 1.00 0.00 C ATOM 617 O CYS A 39 7.119 3.391 22.453 1.00 0.00 O ATOM 618 CB CYS A 39 5.676 4.393 19.631 1.00 0.00 C ATOM 619 SG CYS A 39 7.406 4.013 19.260 1.00 0.00 S ATOM 0 H CYS A 39 6.831 6.118 20.881 1.00 0.00 H new ATOM 0 HA CYS A 39 4.427 4.634 21.354 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.032 3.597 19.257 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.379 5.310 19.121 1.00 0.00 H new ATOM 0 HG CYS A 39 7.486 3.451 18.091 1.00 0.00 H new ATOM 624 N SER A 40 5.311 2.242 21.796 1.00 0.00 N ATOM 625 CA SER A 40 5.738 1.028 22.453 1.00 0.00 C ATOM 626 C SER A 40 7.179 0.683 22.068 1.00 0.00 C ATOM 627 O SER A 40 7.973 0.316 22.924 1.00 0.00 O ATOM 628 CB SER A 40 4.807 -0.111 22.062 1.00 0.00 C ATOM 629 OG SER A 40 4.488 -0.005 20.682 1.00 0.00 O ATOM 0 H SER A 40 4.420 2.172 21.305 1.00 0.00 H new ATOM 0 HA SER A 40 5.700 1.178 23.532 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.283 -1.071 22.264 1.00 0.00 H new ATOM 0 HB3 SER A 40 3.897 -0.074 22.661 1.00 0.00 H new ATOM 0 HG SER A 40 3.661 0.509 20.576 1.00 0.00 H new ATOM 635 N ASN A 41 7.508 0.810 20.788 1.00 0.00 N ATOM 636 CA ASN A 41 8.856 0.498 20.322 1.00 0.00 C ATOM 637 C ASN A 41 9.901 1.288 21.110 1.00 0.00 C ATOM 638 O ASN A 41 10.763 0.715 21.766 1.00 0.00 O ATOM 639 CB ASN A 41 8.981 0.836 18.843 1.00 0.00 C ATOM 640 CG ASN A 41 8.186 -0.158 17.990 1.00 0.00 C ATOM 641 OD1 ASN A 41 8.399 -1.369 18.055 1.00 0.00 O ATOM 642 ND2 ASN A 41 7.274 0.319 17.187 1.00 0.00 N ATOM 0 H ASN A 41 6.867 1.124 20.059 1.00 0.00 H new ATOM 0 HA ASN A 41 9.032 -0.567 20.475 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.617 1.848 18.664 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.030 0.818 18.548 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.727 -0.314 16.603 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.108 1.324 17.143 1.00 0.00 H new ATOM 649 N CYS A 42 9.831 2.601 21.042 1.00 0.00 N ATOM 650 CA CYS A 42 10.789 3.422 21.766 1.00 0.00 C ATOM 651 C CYS A 42 10.858 2.981 23.230 1.00 0.00 C ATOM 652 O CYS A 42 11.905 3.033 23.851 1.00 0.00 O ATOM 653 CB CYS A 42 10.373 4.881 21.702 1.00 0.00 C ATOM 654 SG CYS A 42 10.800 5.572 20.087 1.00 0.00 S ATOM 0 H CYS A 42 9.136 3.119 20.504 1.00 0.00 H new ATOM 0 HA CYS A 42 11.770 3.302 21.306 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.300 4.970 21.873 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.870 5.445 22.491 1.00 0.00 H new ATOM 0 HG CYS A 42 9.832 5.348 19.249 1.00 0.00 H new ATOM 659 N LYS A 43 9.731 2.572 23.782 1.00 0.00 N ATOM 660 CA LYS A 43 9.694 2.150 25.175 1.00 0.00 C ATOM 661 C LYS A 43 10.360 0.776 25.402 1.00 0.00 C ATOM 662 O LYS A 43 10.853 0.508 26.496 1.00 0.00 O ATOM 663 CB LYS A 43 8.255 2.115 25.649 1.00 0.00 C ATOM 664 CG LYS A 43 7.737 3.544 25.710 1.00 0.00 C ATOM 665 CD LYS A 43 6.297 3.550 26.191 1.00 0.00 C ATOM 666 CE LYS A 43 6.207 2.940 27.587 1.00 0.00 C ATOM 667 NZ LYS A 43 7.056 3.720 28.533 1.00 0.00 N ATOM 0 H LYS A 43 8.836 2.522 23.295 1.00 0.00 H new ATOM 0 HA LYS A 43 10.267 2.875 25.753 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.646 1.519 24.969 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.190 1.645 26.630 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.357 4.137 26.383 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.803 4.007 24.725 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.915 4.571 26.207 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.672 2.986 25.498 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.172 2.940 27.928 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.534 1.901 27.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.747 3.536 29.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.050 3.433 28.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.964 4.735 28.326 1.00 0.00 H new ATOM 681 N ARG A 44 10.379 -0.096 24.395 1.00 0.00 N ATOM 682 CA ARG A 44 11.003 -1.415 24.585 1.00 0.00 C ATOM 683 C ARG A 44 12.512 -1.339 24.368 1.00 0.00 C ATOM 684 O ARG A 44 13.293 -1.924 25.114 1.00 0.00 O ATOM 685 CB ARG A 44 10.451 -2.492 23.627 1.00 0.00 C ATOM 686 CG ARG A 44 9.596 -1.898 22.525 1.00 0.00 C ATOM 687 CD ARG A 44 9.167 -3.002 21.562 1.00 0.00 C ATOM 688 NE ARG A 44 7.767 -3.334 21.781 1.00 0.00 N ATOM 689 CZ ARG A 44 7.076 -4.041 20.892 1.00 0.00 C ATOM 690 NH1 ARG A 44 7.645 -4.455 19.787 1.00 0.00 N ATOM 691 NH2 ARG A 44 5.820 -4.325 21.122 1.00 0.00 N ATOM 0 H ARG A 44 9.986 0.072 23.469 1.00 0.00 H new ATOM 0 HA ARG A 44 10.765 -1.700 25.610 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.282 -3.041 23.183 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.860 -3.211 24.194 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.719 -1.413 22.953 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.155 -1.131 21.990 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.316 -2.677 20.532 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.787 -3.886 21.710 1.00 0.00 H new ATOM 0 HE ARG A 44 7.306 -3.018 22.634 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.624 -4.235 19.604 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.109 -4.997 19.109 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.374 -4.004 21.981 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.287 -4.867 20.442 1.00 0.00 H new ATOM 705 N TRP A 45 12.904 -0.647 23.322 1.00 0.00 N ATOM 706 CA TRP A 45 14.305 -0.530 22.976 1.00 0.00 C ATOM 707 C TRP A 45 14.904 0.757 23.542 1.00 0.00 C ATOM 708 O TRP A 45 16.116 0.961 23.489 1.00 0.00 O ATOM 709 CB TRP A 45 14.412 -0.542 21.459 1.00 0.00 C ATOM 710 CG TRP A 45 13.634 -1.664 20.847 1.00 0.00 C ATOM 711 CD1 TRP A 45 12.287 -1.736 20.834 1.00 0.00 C ATOM 712 CD2 TRP A 45 14.113 -2.867 20.176 1.00 0.00 C ATOM 713 NE1 TRP A 45 11.903 -2.900 20.223 1.00 0.00 N ATOM 714 CE2 TRP A 45 12.982 -3.628 19.792 1.00 0.00 C ATOM 715 CE3 TRP A 45 15.383 -3.381 19.861 1.00 0.00 C ATOM 716 CZ2 TRP A 45 13.093 -4.840 19.131 1.00 0.00 C ATOM 717 CZ3 TRP A 45 15.505 -4.610 19.187 1.00 0.00 C ATOM 718 CH2 TRP A 45 14.361 -5.339 18.823 1.00 0.00 C ATOM 0 H TRP A 45 12.270 -0.154 22.693 1.00 0.00 H new ATOM 0 HA TRP A 45 14.863 -1.362 23.405 1.00 0.00 H new ATOM 0 HB2 TRP A 45 14.050 0.407 21.063 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.460 -0.629 21.171 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.617 -0.993 21.241 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.932 -3.190 20.103 1.00 0.00 H new ATOM 0 HE3 TRP A 45 16.269 -2.830 20.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 12.208 -5.394 18.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 16.485 -4.995 18.948 1.00 0.00 H new ATOM 0 HH2 TRP A 45 14.461 -6.282 18.307 1.00 0.00 H new ATOM 729 N ASN A 46 14.050 1.625 24.067 1.00 0.00 N ATOM 730 CA ASN A 46 14.507 2.889 24.620 1.00 0.00 C ATOM 731 C ASN A 46 15.223 3.645 23.509 1.00 0.00 C ATOM 732 O ASN A 46 16.421 3.914 23.579 1.00 0.00 O ATOM 733 CB ASN A 46 15.447 2.640 25.798 1.00 0.00 C ATOM 734 CG ASN A 46 14.789 1.736 26.856 1.00 0.00 C ATOM 735 OD1 ASN A 46 15.453 1.270 27.780 1.00 0.00 O ATOM 736 ND2 ASN A 46 13.506 1.470 26.774 1.00 0.00 N ATOM 0 H ASN A 46 13.042 1.477 24.121 1.00 0.00 H new ATOM 0 HA ASN A 46 13.665 3.474 24.990 1.00 0.00 H new ATOM 0 HB2 ASN A 46 16.366 2.176 25.441 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.725 3.591 26.251 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.062 0.878 27.476 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.953 1.855 26.008 1.00 0.00 H new ATOM 743 N LYS A 47 14.471 3.942 22.461 1.00 0.00 N ATOM 744 CA LYS A 47 15.006 4.616 21.299 1.00 0.00 C ATOM 745 C LYS A 47 14.836 6.138 21.432 1.00 0.00 C ATOM 746 O LYS A 47 15.363 6.747 22.361 1.00 0.00 O ATOM 747 CB LYS A 47 14.272 4.079 20.070 1.00 0.00 C ATOM 748 CG LYS A 47 14.211 2.555 20.150 1.00 0.00 C ATOM 749 CD LYS A 47 13.239 2.008 19.106 1.00 0.00 C ATOM 750 CE LYS A 47 13.877 2.079 17.723 1.00 0.00 C ATOM 751 NZ LYS A 47 12.945 1.492 16.715 1.00 0.00 N ATOM 0 H LYS A 47 13.477 3.722 22.396 1.00 0.00 H new ATOM 0 HA LYS A 47 16.075 4.424 21.203 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.265 4.494 20.023 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.787 4.387 19.160 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.204 2.135 19.988 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.895 2.249 21.147 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.977 0.977 19.344 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.313 2.583 19.120 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.102 3.114 17.467 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.823 1.537 17.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.159 1.883 15.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 13.061 0.459 16.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.964 1.725 16.972 1.00 0.00 H new ATOM 765 N ASP A 48 14.107 6.748 20.506 1.00 0.00 N ATOM 766 CA ASP A 48 13.895 8.185 20.543 1.00 0.00 C ATOM 767 C ASP A 48 12.630 8.533 19.763 1.00 0.00 C ATOM 768 O ASP A 48 12.663 8.705 18.545 1.00 0.00 O ATOM 769 CB ASP A 48 15.091 8.890 19.917 1.00 0.00 C ATOM 770 CG ASP A 48 15.067 10.382 20.266 1.00 0.00 C ATOM 771 OD1 ASP A 48 14.150 11.060 19.833 1.00 0.00 O ATOM 772 OD2 ASP A 48 15.966 10.819 20.964 1.00 0.00 O ATOM 0 H ASP A 48 13.656 6.271 19.725 1.00 0.00 H new ATOM 0 HA ASP A 48 13.783 8.510 21.577 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.017 8.440 20.276 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.073 8.762 18.835 1.00 0.00 H new ATOM 777 N CYS A 49 11.515 8.622 20.467 1.00 0.00 N ATOM 778 CA CYS A 49 10.252 8.934 19.823 1.00 0.00 C ATOM 779 C CYS A 49 10.237 10.379 19.335 1.00 0.00 C ATOM 780 O CYS A 49 10.134 11.315 20.125 1.00 0.00 O ATOM 781 CB CYS A 49 9.104 8.727 20.797 1.00 0.00 C ATOM 782 SG CYS A 49 7.738 7.951 19.912 1.00 0.00 S ATOM 0 H CYS A 49 11.458 8.484 21.476 1.00 0.00 H new ATOM 0 HA CYS A 49 10.135 8.268 18.968 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.422 8.099 21.629 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.789 9.681 21.220 1.00 0.00 H new ATOM 0 HG CYS A 49 8.209 7.171 18.985 1.00 0.00 H new ATOM 787 N THR A 50 10.321 10.558 18.028 1.00 0.00 N ATOM 788 CA THR A 50 10.297 11.894 17.468 1.00 0.00 C ATOM 789 C THR A 50 9.608 11.903 16.110 1.00 0.00 C ATOM 790 O THR A 50 9.631 10.920 15.372 1.00 0.00 O ATOM 791 CB THR A 50 11.713 12.433 17.318 1.00 0.00 C ATOM 792 OG1 THR A 50 11.671 13.685 16.650 1.00 0.00 O ATOM 793 CG2 THR A 50 12.558 11.452 16.513 1.00 0.00 C ATOM 0 H THR A 50 10.405 9.805 17.345 1.00 0.00 H new ATOM 0 HA THR A 50 9.737 12.531 18.152 1.00 0.00 H new ATOM 0 HB THR A 50 12.158 12.560 18.305 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.418 14.242 16.952 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.570 11.843 16.409 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.591 10.492 17.029 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.118 11.318 15.525 1.00 0.00 H new ATOM 801 N PHE A 51 9.023 13.039 15.788 1.00 0.00 N ATOM 802 CA PHE A 51 8.358 13.224 14.525 1.00 0.00 C ATOM 803 C PHE A 51 9.211 14.140 13.667 1.00 0.00 C ATOM 804 O PHE A 51 8.724 15.050 13.005 1.00 0.00 O ATOM 805 CB PHE A 51 6.980 13.819 14.756 1.00 0.00 C ATOM 806 CG PHE A 51 5.989 12.700 14.976 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.418 11.365 14.961 1.00 0.00 C ATOM 808 CD2 PHE A 51 4.638 12.994 15.179 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.502 10.336 15.150 1.00 0.00 C ATOM 810 CE2 PHE A 51 3.721 11.960 15.365 1.00 0.00 C ATOM 811 CZ PHE A 51 4.154 10.628 15.352 1.00 0.00 C ATOM 0 H PHE A 51 8.998 13.856 16.398 1.00 0.00 H new ATOM 0 HA PHE A 51 8.229 12.270 14.014 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.997 14.482 15.621 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.682 14.422 13.898 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.461 11.136 14.802 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.304 14.021 15.192 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.836 9.309 15.140 1.00 0.00 H new ATOM 0 HE2 PHE A 51 2.676 12.186 15.519 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.444 9.828 15.498 1.00 0.00 H new ATOM 821 N ASN A 52 10.496 13.859 13.682 1.00 0.00 N ATOM 822 CA ASN A 52 11.449 14.615 12.904 1.00 0.00 C ATOM 823 C ASN A 52 11.136 14.436 11.432 1.00 0.00 C ATOM 824 O ASN A 52 11.301 15.352 10.628 1.00 0.00 O ATOM 825 CB ASN A 52 12.837 14.084 13.174 1.00 0.00 C ATOM 826 CG ASN A 52 13.478 14.835 14.341 1.00 0.00 C ATOM 827 OD1 ASN A 52 12.818 15.581 15.062 1.00 0.00 O ATOM 828 ND2 ASN A 52 14.751 14.658 14.556 1.00 0.00 N ATOM 0 H ASN A 52 10.906 13.104 14.231 1.00 0.00 H new ATOM 0 HA ASN A 52 11.393 15.670 13.173 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.788 13.019 13.402 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.454 14.191 12.282 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.210 15.141 15.329 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.289 14.037 13.952 1.00 0.00 H new ATOM 835 N TRP A 53 10.669 13.247 11.085 1.00 0.00 N ATOM 836 CA TRP A 53 10.320 12.975 9.718 1.00 0.00 C ATOM 837 C TRP A 53 9.255 13.968 9.313 1.00 0.00 C ATOM 838 O TRP A 53 9.269 14.504 8.214 1.00 0.00 O ATOM 839 CB TRP A 53 9.822 11.539 9.569 1.00 0.00 C ATOM 840 CG TRP A 53 8.549 11.188 10.299 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.401 11.003 11.630 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.253 10.927 9.734 1.00 0.00 C ATOM 843 NE1 TRP A 53 7.096 10.641 11.895 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.342 10.580 10.752 1.00 0.00 C ATOM 845 CE3 TRP A 53 6.811 10.969 8.428 1.00 0.00 C ATOM 846 CZ2 TRP A 53 5.015 10.274 10.455 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.488 10.672 8.121 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.589 10.322 9.128 1.00 0.00 C ATOM 0 H TRP A 53 10.527 12.469 11.730 1.00 0.00 H new ATOM 0 HA TRP A 53 11.191 13.079 9.071 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.673 11.338 8.508 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.609 10.868 9.913 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.180 11.120 12.369 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.736 10.443 12.829 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.498 11.235 7.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.326 10.003 11.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.154 10.713 7.095 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.564 10.088 8.880 1.00 0.00 H new ATOM 859 N LEU A 54 8.357 14.218 10.243 1.00 0.00 N ATOM 860 CA LEU A 54 7.276 15.165 10.038 1.00 0.00 C ATOM 861 C LEU A 54 7.800 16.598 9.983 1.00 0.00 C ATOM 862 O LEU A 54 7.245 17.456 9.298 1.00 0.00 O ATOM 863 CB LEU A 54 6.332 15.023 11.207 1.00 0.00 C ATOM 864 CG LEU A 54 5.853 13.595 11.219 1.00 0.00 C ATOM 865 CD1 LEU A 54 4.843 13.393 12.314 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.201 13.290 9.886 1.00 0.00 C ATOM 0 H LEU A 54 8.354 13.773 11.161 1.00 0.00 H new ATOM 0 HA LEU A 54 6.778 14.958 9.091 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.837 15.268 12.142 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.492 15.710 11.109 1.00 0.00 H new ATOM 0 HG LEU A 54 6.701 12.933 11.392 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.505 12.357 12.311 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.299 13.623 13.277 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.991 14.053 12.149 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.849 12.258 9.881 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.357 13.962 9.732 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.927 13.430 9.085 1.00 0.00 H new ATOM 878 N SER A 55 8.848 16.849 10.731 1.00 0.00 N ATOM 879 CA SER A 55 9.428 18.178 10.797 1.00 0.00 C ATOM 880 C SER A 55 10.217 18.524 9.526 1.00 0.00 C ATOM 881 O SER A 55 10.341 19.690 9.169 1.00 0.00 O ATOM 882 CB SER A 55 10.351 18.250 12.004 1.00 0.00 C ATOM 883 OG SER A 55 9.645 17.834 13.163 1.00 0.00 O ATOM 0 H SER A 55 9.321 16.151 11.306 1.00 0.00 H new ATOM 0 HA SER A 55 8.617 18.901 10.887 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.222 17.614 11.848 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.719 19.268 12.134 1.00 0.00 H new ATOM 0 HG SER A 55 9.500 16.865 13.128 1.00 0.00 H new ATOM 889 N SER A 56 10.772 17.520 8.862 1.00 0.00 N ATOM 890 CA SER A 56 11.568 17.768 7.663 1.00 0.00 C ATOM 891 C SER A 56 10.751 17.617 6.372 1.00 0.00 C ATOM 892 O SER A 56 11.317 17.526 5.284 1.00 0.00 O ATOM 893 CB SER A 56 12.751 16.805 7.638 1.00 0.00 C ATOM 894 OG SER A 56 12.297 15.489 7.924 1.00 0.00 O ATOM 0 H SER A 56 10.689 16.538 9.126 1.00 0.00 H new ATOM 0 HA SER A 56 11.915 18.801 7.705 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.234 16.830 6.661 1.00 0.00 H new ATOM 0 HB3 SER A 56 13.498 17.111 8.371 1.00 0.00 H new ATOM 0 HG SER A 56 12.097 15.413 8.880 1.00 0.00 H new