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= -0.083 USER MOD Set 1.2: A 52 ASN : amide:sc= -0.0848 K(o=-0.17,f=-2.1) USER MOD Set 2.1: A 12 CYS SG : rot -126:sc= -4.13! USER MOD Set 2.2: A 15 CYS SG : rot 92:sc= -4.5! USER MOD Set 2.3: A 22 CYS SG : rot -116:sc= -5.67! USER MOD Set 2.4: A 39 CYS SG : rot 157:sc= -0.637! USER MOD Set 2.5: A 41 ASN : amide:sc= -3.24! K(o=-20!,f=-14) USER MOD Set 2.6: A 42 CYS SG : rot 90:sc= -1.41 USER MOD Set 2.7: A 49 CYS SG : rot -149:sc= -0.132! USER MOD Set 3.1: A 9 ASN : amide:sc= -1.59! K(o=-1!,f=-0.12) USER MOD Set 3.2: A 11 SER OG : rot -113:sc= 0.564 USER MOD Single : A 10 HIS : no HD1:sc= -1.35 K(o=-1.4,f=-2.6!) USER MOD Single : A 17 LYS NZ :NH3+ -168:sc=-4.12e-05 (180deg=-0.151) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.0529 (180deg=-0.441) USER MOD Single : A 27 ASN : amide:sc= -2.39! C(o=-2.4!,f=-3.9!) USER MOD Single : A 29 ASN : amide:sc= -0.0324 X(o=-0.032,f=-0.032) USER MOD Single : A 32 ASN : amide:sc= -1.06! C(o=-1.1!,f=-3.4!) USER MOD Single : A 34 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= -0.243 USER MOD Single : A 40 SER OG : rot -92:sc= 0.276 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -172:sc= -1.61! (180deg=-1.64!) USER MOD Single : A 55 SER OG : rot 31:sc= -0.501! USER MOD Single : A 56 SER OG : rot 85:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 163 N ASN A 9 2.172 6.435 7.020 1.00 0.00 N ATOM 164 CA ASN A 9 2.890 5.952 8.175 1.00 0.00 C ATOM 165 C ASN A 9 2.857 6.997 9.271 1.00 0.00 C ATOM 166 O ASN A 9 3.341 8.102 9.094 1.00 0.00 O ATOM 167 CB ASN A 9 4.337 5.662 7.805 1.00 0.00 C ATOM 168 CG ASN A 9 5.172 5.602 9.081 1.00 0.00 C ATOM 169 OD1 ASN A 9 5.457 4.530 9.608 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.557 6.731 9.613 1.00 0.00 N ATOM 0 HA ASN A 9 2.416 5.036 8.526 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.406 4.718 7.265 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.719 6.438 7.141 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.101 6.729 10.476 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.314 7.615 9.166 1.00 0.00 H new ATOM 177 N HIS A 10 2.296 6.637 10.397 1.00 0.00 N ATOM 178 CA HIS A 10 2.227 7.547 11.521 1.00 0.00 C ATOM 179 C HIS A 10 3.325 7.233 12.539 1.00 0.00 C ATOM 180 O HIS A 10 3.621 8.041 13.420 1.00 0.00 O ATOM 181 CB HIS A 10 0.860 7.443 12.163 1.00 0.00 C ATOM 182 CG HIS A 10 -0.119 8.184 11.301 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.790 7.581 10.242 1.00 0.00 N ATOM 184 CD2 HIS A 10 -0.544 9.487 11.325 1.00 0.00 C ATOM 185 CE1 HIS A 10 -1.583 8.516 9.685 1.00 0.00 C ATOM 186 NE2 HIS A 10 -1.469 9.699 10.311 1.00 0.00 N ATOM 0 H HIS A 10 1.879 5.721 10.564 1.00 0.00 H new ATOM 0 HA HIS A 10 2.382 8.566 11.167 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.565 6.398 12.262 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.878 7.866 13.168 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.210 10.236 12.027 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.231 8.337 8.839 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.957 10.567 10.089 1.00 0.00 H new ATOM 195 N SER A 11 3.907 6.047 12.423 1.00 0.00 N ATOM 196 CA SER A 11 4.947 5.622 13.343 1.00 0.00 C ATOM 197 C SER A 11 6.066 6.659 13.428 1.00 0.00 C ATOM 198 O SER A 11 6.423 7.306 12.443 1.00 0.00 O ATOM 199 CB SER A 11 5.525 4.289 12.889 1.00 0.00 C ATOM 200 OG SER A 11 6.558 4.521 11.947 1.00 0.00 O ATOM 0 H SER A 11 3.675 5.365 11.701 1.00 0.00 H new ATOM 0 HA SER A 11 4.500 5.514 14.331 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.915 3.739 13.745 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.743 3.674 12.444 1.00 0.00 H new ATOM 0 HG SER A 11 6.278 4.193 11.067 1.00 0.00 H new ATOM 206 N CYS A 12 6.602 6.798 14.626 1.00 0.00 N ATOM 207 CA CYS A 12 7.669 7.735 14.895 1.00 0.00 C ATOM 208 C CYS A 12 8.922 7.429 14.045 1.00 0.00 C ATOM 209 O CYS A 12 9.033 6.374 13.418 1.00 0.00 O ATOM 210 CB CYS A 12 7.995 7.669 16.377 1.00 0.00 C ATOM 211 SG CYS A 12 8.921 6.160 16.744 1.00 0.00 S ATOM 0 H CYS A 12 6.306 6.261 15.441 1.00 0.00 H new ATOM 0 HA CYS A 12 7.344 8.740 14.625 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.578 8.543 16.668 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.075 7.691 16.961 1.00 0.00 H new ATOM 0 HG CYS A 12 8.318 5.499 17.687 1.00 0.00 H new ATOM 216 N ASP A 13 9.839 8.395 14.027 1.00 0.00 N ATOM 217 CA ASP A 13 11.088 8.318 13.255 1.00 0.00 C ATOM 218 C ASP A 13 11.720 6.920 13.175 1.00 0.00 C ATOM 219 O ASP A 13 11.933 6.396 12.088 1.00 0.00 O ATOM 220 CB ASP A 13 12.116 9.259 13.866 1.00 0.00 C ATOM 221 CG ASP A 13 12.197 10.536 13.041 1.00 0.00 C ATOM 222 OD1 ASP A 13 11.223 11.260 13.029 1.00 0.00 O ATOM 223 OD2 ASP A 13 13.226 10.760 12.425 1.00 0.00 O ATOM 0 H ASP A 13 9.739 9.264 14.552 1.00 0.00 H new ATOM 0 HA ASP A 13 10.812 8.596 12.238 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.841 9.496 14.894 1.00 0.00 H new ATOM 0 HB3 ASP A 13 13.092 8.774 13.900 1.00 0.00 H new ATOM 228 N PRO A 14 12.102 6.328 14.309 1.00 0.00 N ATOM 229 CA PRO A 14 12.789 5.033 14.335 1.00 0.00 C ATOM 230 C PRO A 14 11.990 3.865 13.750 1.00 0.00 C ATOM 231 O PRO A 14 12.559 2.977 13.114 1.00 0.00 O ATOM 232 CB PRO A 14 13.111 4.824 15.808 1.00 0.00 C ATOM 233 CG PRO A 14 12.084 5.661 16.546 1.00 0.00 C ATOM 234 CD PRO A 14 11.860 6.872 15.644 1.00 0.00 C ATOM 0 HA PRO A 14 13.670 5.052 13.693 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.038 3.772 16.084 1.00 0.00 H new ATOM 0 HB3 PRO A 14 14.126 5.145 16.041 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.159 5.107 16.703 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.448 5.960 17.529 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.850 7.269 15.742 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.546 7.685 15.880 1.00 0.00 H new ATOM 242 N CYS A 15 10.690 3.843 13.965 1.00 0.00 N ATOM 243 CA CYS A 15 9.889 2.751 13.453 1.00 0.00 C ATOM 244 C CYS A 15 9.640 2.894 11.953 1.00 0.00 C ATOM 245 O CYS A 15 9.808 1.938 11.207 1.00 0.00 O ATOM 246 CB CYS A 15 8.574 2.705 14.192 1.00 0.00 C ATOM 247 SG CYS A 15 8.896 2.450 15.946 1.00 0.00 S ATOM 0 H CYS A 15 10.174 4.555 14.481 1.00 0.00 H new ATOM 0 HA CYS A 15 10.436 1.822 13.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.025 3.634 14.041 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.951 1.900 13.803 1.00 0.00 H new ATOM 0 HG CYS A 15 8.989 3.602 16.542 1.00 0.00 H new ATOM 252 N ARG A 16 9.230 4.073 11.510 1.00 0.00 N ATOM 253 CA ARG A 16 8.966 4.264 10.090 1.00 0.00 C ATOM 254 C ARG A 16 10.196 3.856 9.272 1.00 0.00 C ATOM 255 O ARG A 16 10.072 3.329 8.167 1.00 0.00 O ATOM 256 CB ARG A 16 8.579 5.705 9.807 1.00 0.00 C ATOM 257 CG ARG A 16 9.723 6.619 10.178 1.00 0.00 C ATOM 258 CD ARG A 16 9.237 8.056 10.172 1.00 0.00 C ATOM 259 NE ARG A 16 9.199 8.573 8.813 1.00 0.00 N ATOM 260 CZ ARG A 16 10.311 8.760 8.104 1.00 0.00 C ATOM 261 NH1 ARG A 16 11.487 8.514 8.629 1.00 0.00 N ATOM 262 NH2 ARG A 16 10.229 9.219 6.882 1.00 0.00 N ATOM 0 H ARG A 16 9.076 4.894 12.095 1.00 0.00 H new ATOM 0 HA ARG A 16 8.129 3.630 9.798 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.331 5.825 8.752 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.688 5.971 10.376 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.108 6.357 11.163 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.545 6.498 9.472 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.244 8.112 10.617 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.896 8.672 10.784 1.00 0.00 H new ATOM 0 HE ARG A 16 8.298 8.798 8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.556 8.176 9.589 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.332 8.660 8.077 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.317 9.432 6.477 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.077 9.364 6.334 1.00 0.00 H new ATOM 276 N LYS A 17 11.380 4.077 9.832 1.00 0.00 N ATOM 277 CA LYS A 17 12.610 3.700 9.155 1.00 0.00 C ATOM 278 C LYS A 17 12.681 2.175 9.031 1.00 0.00 C ATOM 279 O LYS A 17 12.994 1.636 7.970 1.00 0.00 O ATOM 280 CB LYS A 17 13.811 4.207 9.947 1.00 0.00 C ATOM 281 CG LYS A 17 13.825 5.732 9.937 1.00 0.00 C ATOM 282 CD LYS A 17 14.754 6.236 11.038 1.00 0.00 C ATOM 283 CE LYS A 17 14.589 7.745 11.203 1.00 0.00 C ATOM 284 NZ LYS A 17 15.052 8.439 9.969 1.00 0.00 N ATOM 0 H LYS A 17 11.512 4.512 10.745 1.00 0.00 H new ATOM 0 HA LYS A 17 12.624 4.145 8.160 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.764 3.841 10.972 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.734 3.822 9.513 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.161 6.098 8.967 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.817 6.117 10.091 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.527 5.731 11.977 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.789 5.999 10.790 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.544 7.987 11.398 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.162 8.091 12.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.131 9.459 10.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.981 8.065 9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.368 8.278 9.203 1.00 0.00 H new ATOM 298 N GLY A 18 12.389 1.487 10.128 1.00 0.00 N ATOM 299 CA GLY A 18 12.423 0.028 10.137 1.00 0.00 C ATOM 300 C GLY A 18 11.058 -0.572 9.762 1.00 0.00 C ATOM 301 O GLY A 18 10.812 -1.755 9.991 1.00 0.00 O ATOM 0 H GLY A 18 12.128 1.911 11.018 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.180 -0.323 9.436 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.716 -0.324 11.126 1.00 0.00 H new ATOM 305 N LYS A 19 10.183 0.242 9.180 1.00 0.00 N ATOM 306 CA LYS A 19 8.863 -0.221 8.771 1.00 0.00 C ATOM 307 C LYS A 19 8.075 -0.792 9.956 1.00 0.00 C ATOM 308 O LYS A 19 7.422 -1.828 9.840 1.00 0.00 O ATOM 309 CB LYS A 19 9.009 -1.274 7.682 1.00 0.00 C ATOM 310 CG LYS A 19 9.678 -0.643 6.467 1.00 0.00 C ATOM 311 CD LYS A 19 9.906 -1.703 5.396 1.00 0.00 C ATOM 312 CE LYS A 19 10.403 -1.036 4.115 1.00 0.00 C ATOM 313 NZ LYS A 19 11.651 -0.270 4.394 1.00 0.00 N ATOM 0 H LYS A 19 10.365 1.226 8.981 1.00 0.00 H new ATOM 0 HA LYS A 19 8.306 0.632 8.385 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.603 -2.112 8.046 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.031 -1.671 7.409 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.054 0.158 6.072 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.628 -0.194 6.756 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.635 -2.435 5.744 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.980 -2.243 5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.592 -1.790 3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.637 -0.369 3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.121 -0.034 3.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.414 0.606 4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.289 -0.847 4.978 1.00 0.00 H new ATOM 327 N ARG A 20 8.120 -0.095 11.080 1.00 0.00 N ATOM 328 CA ARG A 20 7.395 -0.513 12.264 1.00 0.00 C ATOM 329 C ARG A 20 6.270 0.480 12.520 1.00 0.00 C ATOM 330 O ARG A 20 6.470 1.688 12.463 1.00 0.00 O ATOM 331 CB ARG A 20 8.332 -0.549 13.464 1.00 0.00 C ATOM 332 CG ARG A 20 9.454 -1.545 13.207 1.00 0.00 C ATOM 333 CD ARG A 20 10.682 -1.127 14.004 1.00 0.00 C ATOM 334 NE ARG A 20 11.683 -2.180 13.964 1.00 0.00 N ATOM 335 CZ ARG A 20 12.918 -1.973 14.410 1.00 0.00 C ATOM 336 NH1 ARG A 20 13.266 -0.796 14.867 1.00 0.00 N ATOM 337 NH2 ARG A 20 13.790 -2.946 14.385 1.00 0.00 N ATOM 0 H ARG A 20 8.654 0.766 11.195 1.00 0.00 H new ATOM 0 HA ARG A 20 6.985 -1.512 12.112 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.747 0.443 13.644 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.780 -0.831 14.361 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.141 -2.548 13.497 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.690 -1.580 12.143 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.095 -0.205 13.594 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.402 -0.919 15.037 1.00 0.00 H new ATOM 0 HE ARG A 20 11.433 -3.094 13.587 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.588 -0.034 14.882 1.00 0.00 H new ATOM 0 HH12 ARG A 20 14.215 -0.642 15.208 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.522 -3.862 14.024 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.738 -2.790 14.727 1.00 0.00 H new ATOM 351 N ARG A 21 5.093 -0.030 12.798 1.00 0.00 N ATOM 352 CA ARG A 21 3.958 0.827 13.064 1.00 0.00 C ATOM 353 C ARG A 21 3.734 0.883 14.565 1.00 0.00 C ATOM 354 O ARG A 21 3.584 -0.152 15.214 1.00 0.00 O ATOM 355 CB ARG A 21 2.717 0.271 12.390 1.00 0.00 C ATOM 356 CG ARG A 21 3.062 -0.198 10.982 1.00 0.00 C ATOM 357 CD ARG A 21 1.808 -0.743 10.310 1.00 0.00 C ATOM 358 NE ARG A 21 2.140 -1.277 8.998 1.00 0.00 N ATOM 359 CZ ARG A 21 1.216 -1.847 8.230 1.00 0.00 C ATOM 360 NH1 ARG A 21 -0.021 -1.945 8.647 1.00 0.00 N ATOM 361 NH2 ARG A 21 1.545 -2.317 7.055 1.00 0.00 N ATOM 0 H ARG A 21 4.895 -1.029 12.846 1.00 0.00 H new ATOM 0 HA ARG A 21 4.154 1.826 12.674 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.317 -0.559 12.972 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.941 1.035 12.349 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.469 0.629 10.401 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.831 -0.969 11.022 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.364 -1.523 10.928 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.064 0.048 10.213 1.00 0.00 H new ATOM 0 HE ARG A 21 3.100 -1.213 8.661 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.280 -1.583 9.565 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.726 -2.383 8.054 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.509 -2.246 6.729 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.838 -2.755 6.464 1.00 0.00 H new ATOM 375 N CYS A 22 3.720 2.077 15.124 1.00 0.00 N ATOM 376 CA CYS A 22 3.523 2.191 16.555 1.00 0.00 C ATOM 377 C CYS A 22 2.215 2.887 16.899 1.00 0.00 C ATOM 378 O CYS A 22 1.441 3.285 16.030 1.00 0.00 O ATOM 379 CB CYS A 22 4.668 2.949 17.208 1.00 0.00 C ATOM 380 SG CYS A 22 5.435 4.119 16.059 1.00 0.00 S ATOM 0 H CYS A 22 3.839 2.959 14.626 1.00 0.00 H new ATOM 0 HA CYS A 22 3.489 1.172 16.941 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.298 3.486 18.082 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.418 2.242 17.562 1.00 0.00 H new ATOM 0 HG CYS A 22 6.668 3.769 15.842 1.00 0.00 H new ATOM 385 N ASP A 23 2.003 3.032 18.196 1.00 0.00 N ATOM 386 CA ASP A 23 0.817 3.683 18.717 1.00 0.00 C ATOM 387 C ASP A 23 0.871 5.169 18.374 1.00 0.00 C ATOM 388 O ASP A 23 -0.153 5.797 18.114 1.00 0.00 O ATOM 389 CB ASP A 23 0.775 3.511 20.234 1.00 0.00 C ATOM 390 CG ASP A 23 1.217 2.093 20.614 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.388 1.200 20.554 1.00 0.00 O ATOM 392 OD2 ASP A 23 2.386 1.923 20.943 1.00 0.00 O ATOM 0 H ASP A 23 2.647 2.702 18.914 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.075 3.238 18.275 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.427 4.244 20.709 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.234 3.697 20.601 1.00 0.00 H new ATOM 397 N ALA A 24 2.083 5.713 18.383 1.00 0.00 N ATOM 398 CA ALA A 24 2.307 7.118 18.077 1.00 0.00 C ATOM 399 C ALA A 24 1.465 7.556 16.879 1.00 0.00 C ATOM 400 O ALA A 24 1.754 7.202 15.738 1.00 0.00 O ATOM 401 CB ALA A 24 3.781 7.329 17.751 1.00 0.00 C ATOM 0 H ALA A 24 2.933 5.194 18.602 1.00 0.00 H new ATOM 0 HA ALA A 24 2.018 7.713 18.944 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.956 8.380 17.521 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.388 7.040 18.609 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.054 6.719 16.890 1.00 0.00 H new ATOM 407 N PRO A 25 0.414 8.345 17.129 1.00 0.00 N ATOM 408 CA PRO A 25 -0.469 8.848 16.086 1.00 0.00 C ATOM 409 C PRO A 25 0.135 10.059 15.388 1.00 0.00 C ATOM 410 O PRO A 25 1.293 10.398 15.611 1.00 0.00 O ATOM 411 CB PRO A 25 -1.737 9.224 16.838 1.00 0.00 C ATOM 412 CG PRO A 25 -1.280 9.541 18.257 1.00 0.00 C ATOM 413 CD PRO A 25 0.040 8.795 18.467 1.00 0.00 C ATOM 0 HA PRO A 25 -0.647 8.117 15.297 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.226 10.084 16.380 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.457 8.406 16.830 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.144 10.614 18.390 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.026 9.222 18.985 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.802 9.446 18.896 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.082 7.955 19.150 1.00 0.00 H new ATOM 421 N GLU A 26 -0.655 10.725 14.566 1.00 0.00 N ATOM 422 CA GLU A 26 -0.165 11.904 13.883 1.00 0.00 C ATOM 423 C GLU A 26 0.072 13.003 14.918 1.00 0.00 C ATOM 424 O GLU A 26 0.784 13.974 14.668 1.00 0.00 O ATOM 425 CB GLU A 26 -1.185 12.364 12.847 1.00 0.00 C ATOM 426 CG GLU A 26 -0.495 13.248 11.815 1.00 0.00 C ATOM 427 CD GLU A 26 -1.272 13.219 10.497 1.00 0.00 C ATOM 428 OE1 GLU A 26 -2.240 12.481 10.417 1.00 0.00 O ATOM 429 OE2 GLU A 26 -0.877 13.928 9.585 1.00 0.00 O ATOM 0 H GLU A 26 -1.622 10.474 14.358 1.00 0.00 H new ATOM 0 HA GLU A 26 0.769 11.678 13.368 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.638 11.501 12.358 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.991 12.914 13.333 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.430 14.271 12.186 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.526 12.902 11.652 1.00 0.00 H new ATOM 436 N ASN A 27 -0.535 12.833 16.087 1.00 0.00 N ATOM 437 CA ASN A 27 -0.396 13.794 17.158 1.00 0.00 C ATOM 438 C ASN A 27 0.306 13.159 18.359 1.00 0.00 C ATOM 439 O ASN A 27 -0.238 13.122 19.456 1.00 0.00 O ATOM 440 CB ASN A 27 -1.776 14.261 17.574 1.00 0.00 C ATOM 441 CG ASN A 27 -1.946 15.739 17.254 1.00 0.00 C ATOM 442 OD1 ASN A 27 -0.990 16.513 17.262 1.00 0.00 O ATOM 443 ND2 ASN A 27 -3.144 16.160 16.996 1.00 0.00 N ATOM 0 H ASN A 27 -1.128 12.034 16.311 1.00 0.00 H new ATOM 0 HA ASN A 27 0.202 14.636 16.810 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.537 13.679 17.055 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.919 14.093 18.641 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.306 17.147 16.795 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.925 15.504 16.994 1.00 0.00 H new ATOM 450 N ARG A 28 1.516 12.670 18.150 1.00 0.00 N ATOM 451 CA ARG A 28 2.271 12.060 19.226 1.00 0.00 C ATOM 452 C ARG A 28 2.541 13.102 20.314 1.00 0.00 C ATOM 453 O ARG A 28 2.665 12.773 21.488 1.00 0.00 O ATOM 454 CB ARG A 28 3.582 11.514 18.671 1.00 0.00 C ATOM 455 CG ARG A 28 4.756 12.321 19.200 1.00 0.00 C ATOM 456 CD ARG A 28 5.949 12.149 18.273 1.00 0.00 C ATOM 457 NE ARG A 28 7.022 13.049 18.675 1.00 0.00 N ATOM 458 CZ ARG A 28 7.678 12.887 19.822 1.00 0.00 C ATOM 459 NH1 ARG A 28 7.418 11.867 20.603 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.608 13.743 20.162 1.00 0.00 N ATOM 0 H ARG A 28 1.993 12.684 17.249 1.00 0.00 H new ATOM 0 HA ARG A 28 1.702 11.239 19.663 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.696 10.467 18.952 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.567 11.552 17.582 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.485 13.374 19.269 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.014 11.991 20.206 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.298 11.117 18.303 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.654 12.357 17.244 1.00 0.00 H new ATOM 0 HE ARG A 28 7.277 13.823 18.062 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.707 11.187 20.334 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.927 11.753 21.480 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.827 14.529 19.549 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.114 13.624 21.040 1.00 0.00 H new ATOM 474 N ASN A 29 2.600 14.367 19.919 1.00 0.00 N ATOM 475 CA ASN A 29 2.820 15.434 20.881 1.00 0.00 C ATOM 476 C ASN A 29 1.537 15.605 21.680 1.00 0.00 C ATOM 477 O ASN A 29 1.541 15.661 22.908 1.00 0.00 O ATOM 478 CB ASN A 29 3.160 16.730 20.152 1.00 0.00 C ATOM 479 CG ASN A 29 4.291 16.483 19.151 1.00 0.00 C ATOM 480 OD1 ASN A 29 5.400 16.100 19.524 1.00 0.00 O ATOM 481 ND2 ASN A 29 4.048 16.681 17.885 1.00 0.00 N ATOM 0 H ASN A 29 2.500 14.675 18.952 1.00 0.00 H new ATOM 0 HA ASN A 29 3.651 15.189 21.542 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.279 17.107 19.633 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.458 17.494 20.870 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.780 16.518 17.194 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.126 16.998 17.586 1.00 0.00 H new ATOM 488 N GLU A 30 0.432 15.640 20.956 1.00 0.00 N ATOM 489 CA GLU A 30 -0.873 15.750 21.573 1.00 0.00 C ATOM 490 C GLU A 30 -1.147 14.479 22.385 1.00 0.00 C ATOM 491 O GLU A 30 -1.969 14.465 23.298 1.00 0.00 O ATOM 492 CB GLU A 30 -1.925 15.916 20.483 1.00 0.00 C ATOM 493 CG GLU A 30 -2.951 16.942 20.923 1.00 0.00 C ATOM 494 CD GLU A 30 -3.935 16.308 21.905 1.00 0.00 C ATOM 495 OE1 GLU A 30 -4.618 15.379 21.506 1.00 0.00 O ATOM 496 OE2 GLU A 30 -3.987 16.757 23.037 1.00 0.00 O ATOM 0 H GLU A 30 0.415 15.594 19.937 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.908 16.614 22.237 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.453 16.233 19.553 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.412 14.961 20.284 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.452 17.790 21.392 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.487 17.328 20.056 1.00 0.00 H new ATOM 503 N ALA A 31 -0.430 13.417 22.048 1.00 0.00 N ATOM 504 CA ALA A 31 -0.569 12.156 22.738 1.00 0.00 C ATOM 505 C ALA A 31 0.085 12.288 24.110 1.00 0.00 C ATOM 506 O ALA A 31 -0.430 11.798 25.109 1.00 0.00 O ATOM 507 CB ALA A 31 0.110 11.057 21.920 1.00 0.00 C ATOM 0 H ALA A 31 0.257 13.411 21.294 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.620 11.895 22.861 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.008 10.103 22.437 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.360 10.990 20.939 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.167 11.293 21.800 1.00 0.00 H new ATOM 513 N ASN A 32 1.211 12.989 24.147 1.00 0.00 N ATOM 514 CA ASN A 32 1.917 13.212 25.396 1.00 0.00 C ATOM 515 C ASN A 32 1.003 13.938 26.377 1.00 0.00 C ATOM 516 O ASN A 32 0.987 13.640 27.569 1.00 0.00 O ATOM 517 CB ASN A 32 3.156 14.061 25.148 1.00 0.00 C ATOM 518 CG ASN A 32 4.329 13.179 24.726 1.00 0.00 C ATOM 519 OD1 ASN A 32 5.261 12.947 25.495 1.00 0.00 O ATOM 520 ND2 ASN A 32 4.321 12.669 23.525 1.00 0.00 N ATOM 0 H ASN A 32 1.651 13.410 23.329 1.00 0.00 H new ATOM 0 HA ASN A 32 2.214 12.249 25.811 1.00 0.00 H new ATOM 0 HB2 ASN A 32 2.950 14.799 24.373 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.414 14.612 26.052 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.091 12.074 23.219 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.545 12.865 22.893 1.00 0.00 H new ATOM 527 N GLU A 33 0.244 14.893 25.863 1.00 0.00 N ATOM 528 CA GLU A 33 -0.669 15.652 26.704 1.00 0.00 C ATOM 529 C GLU A 33 -1.747 14.725 27.272 1.00 0.00 C ATOM 530 O GLU A 33 -2.089 14.795 28.451 1.00 0.00 O ATOM 531 CB GLU A 33 -1.320 16.761 25.885 1.00 0.00 C ATOM 532 CG GLU A 33 -2.270 17.559 26.770 1.00 0.00 C ATOM 533 CD GLU A 33 -2.845 18.739 25.985 1.00 0.00 C ATOM 534 OE1 GLU A 33 -2.460 18.903 24.838 1.00 0.00 O ATOM 535 OE2 GLU A 33 -3.655 19.459 26.543 1.00 0.00 O ATOM 0 H GLU A 33 0.241 15.159 24.878 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.111 16.095 27.529 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.555 17.418 25.470 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.864 16.334 25.043 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.078 16.918 27.123 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.742 17.921 27.652 1.00 0.00 H new ATOM 542 N ASN A 34 -2.276 13.864 26.419 1.00 0.00 N ATOM 543 CA ASN A 34 -3.316 12.931 26.826 1.00 0.00 C ATOM 544 C ASN A 34 -2.794 11.923 27.859 1.00 0.00 C ATOM 545 O ASN A 34 -3.519 11.521 28.766 1.00 0.00 O ATOM 546 CB ASN A 34 -3.825 12.192 25.595 1.00 0.00 C ATOM 547 CG ASN A 34 -4.953 12.990 24.946 1.00 0.00 C ATOM 548 OD1 ASN A 34 -6.121 12.848 25.302 1.00 0.00 O ATOM 549 ND2 ASN A 34 -4.644 13.845 24.013 1.00 0.00 N ATOM 0 H ASN A 34 -2.003 13.791 25.439 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.125 13.493 27.292 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.012 12.048 24.883 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.182 11.201 25.876 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.374 14.404 23.571 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.672 13.956 23.724 1.00 0.00 H new ATOM 556 N GLY A 35 -1.543 11.512 27.713 1.00 0.00 N ATOM 557 CA GLY A 35 -0.963 10.546 28.642 1.00 0.00 C ATOM 558 C GLY A 35 0.180 9.771 27.976 1.00 0.00 C ATOM 559 O GLY A 35 1.084 9.275 28.647 1.00 0.00 O ATOM 0 H GLY A 35 -0.915 11.825 26.972 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.591 11.063 29.527 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.732 9.851 28.979 1.00 0.00 H new ATOM 563 N TRP A 36 0.130 9.680 26.655 1.00 0.00 N ATOM 564 CA TRP A 36 1.153 8.987 25.885 1.00 0.00 C ATOM 565 C TRP A 36 2.511 9.671 26.122 1.00 0.00 C ATOM 566 O TRP A 36 2.603 10.637 26.875 1.00 0.00 O ATOM 567 CB TRP A 36 0.749 9.068 24.415 1.00 0.00 C ATOM 568 CG TRP A 36 1.501 8.171 23.486 1.00 0.00 C ATOM 569 CD1 TRP A 36 1.271 6.852 23.306 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.578 8.522 22.580 1.00 0.00 C ATOM 571 NE1 TRP A 36 2.150 6.377 22.346 1.00 0.00 N ATOM 572 CE2 TRP A 36 2.976 7.369 21.871 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.241 9.725 22.321 1.00 0.00 C ATOM 574 CZ2 TRP A 36 4.000 7.412 20.928 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.271 9.771 21.374 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.653 8.618 20.677 1.00 0.00 C ATOM 0 H TRP A 36 -0.617 10.082 26.089 1.00 0.00 H new ATOM 0 HA TRP A 36 1.244 7.943 26.185 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.313 8.835 24.336 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.875 10.097 24.079 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.526 6.266 23.824 1.00 0.00 H new ATOM 0 HE1 TRP A 36 2.181 5.408 22.029 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.958 10.621 22.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 4.286 6.517 20.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.776 10.705 21.179 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.449 8.663 19.949 1.00 0.00 H new ATOM 587 N VAL A 37 3.562 9.174 25.490 1.00 0.00 N ATOM 588 CA VAL A 37 4.880 9.763 25.662 1.00 0.00 C ATOM 589 C VAL A 37 5.834 9.248 24.584 1.00 0.00 C ATOM 590 O VAL A 37 6.580 10.017 23.976 1.00 0.00 O ATOM 591 CB VAL A 37 5.420 9.431 27.052 1.00 0.00 C ATOM 592 CG1 VAL A 37 5.236 7.945 27.347 1.00 0.00 C ATOM 593 CG2 VAL A 37 6.902 9.777 27.112 1.00 0.00 C ATOM 0 H VAL A 37 3.530 8.373 24.860 1.00 0.00 H new ATOM 0 HA VAL A 37 4.800 10.846 25.564 1.00 0.00 H new ATOM 0 HB VAL A 37 4.873 10.011 27.795 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.625 7.720 28.340 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.176 7.695 27.307 1.00 0.00 H new ATOM 0 HG13 VAL A 37 5.776 7.357 26.605 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.291 9.541 28.103 1.00 0.00 H new ATOM 0 HG22 VAL A 37 7.442 9.197 26.363 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.036 10.840 26.913 1.00 0.00 H new ATOM 603 N SER A 38 5.791 7.949 24.339 1.00 0.00 N ATOM 604 CA SER A 38 6.627 7.340 23.337 1.00 0.00 C ATOM 605 C SER A 38 6.008 6.011 22.938 1.00 0.00 C ATOM 606 O SER A 38 5.366 5.337 23.744 1.00 0.00 O ATOM 607 CB SER A 38 8.032 7.121 23.876 1.00 0.00 C ATOM 608 OG SER A 38 7.971 6.870 25.272 1.00 0.00 O ATOM 0 H SER A 38 5.178 7.297 24.829 1.00 0.00 H new ATOM 0 HA SER A 38 6.697 7.996 22.470 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.502 6.281 23.365 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.649 7.998 23.680 1.00 0.00 H new ATOM 0 HG SER A 38 8.876 6.727 25.619 1.00 0.00 H new ATOM 614 N CYS A 39 6.186 5.661 21.689 1.00 0.00 N ATOM 615 CA CYS A 39 5.631 4.435 21.173 1.00 0.00 C ATOM 616 C CYS A 39 6.276 3.235 21.856 1.00 0.00 C ATOM 617 O CYS A 39 7.384 3.324 22.387 1.00 0.00 O ATOM 618 CB CYS A 39 5.833 4.370 19.666 1.00 0.00 C ATOM 619 SG CYS A 39 7.561 4.027 19.248 1.00 0.00 S ATOM 0 H CYS A 39 6.712 6.209 21.009 1.00 0.00 H new ATOM 0 HA CYS A 39 4.562 4.412 21.382 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.194 3.594 19.244 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.528 5.314 19.215 1.00 0.00 H new ATOM 0 HG CYS A 39 7.624 3.497 18.062 1.00 0.00 H new ATOM 624 N SER A 40 5.562 2.122 21.853 1.00 0.00 N ATOM 625 CA SER A 40 6.052 0.913 22.486 1.00 0.00 C ATOM 626 C SER A 40 7.453 0.555 21.985 1.00 0.00 C ATOM 627 O SER A 40 8.258 0.009 22.734 1.00 0.00 O ATOM 628 CB SER A 40 5.085 -0.226 22.200 1.00 0.00 C ATOM 629 OG SER A 40 4.651 -0.145 20.851 1.00 0.00 O ATOM 0 H SER A 40 4.643 2.032 21.420 1.00 0.00 H new ATOM 0 HA SER A 40 6.118 1.081 23.561 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.571 -1.185 22.381 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.230 -0.170 22.873 1.00 0.00 H new ATOM 0 HG SER A 40 3.829 0.387 20.803 1.00 0.00 H new ATOM 635 N ASN A 41 7.753 0.869 20.733 1.00 0.00 N ATOM 636 CA ASN A 41 9.069 0.571 20.193 1.00 0.00 C ATOM 637 C ASN A 41 10.129 1.348 20.973 1.00 0.00 C ATOM 638 O ASN A 41 11.042 0.766 21.551 1.00 0.00 O ATOM 639 CB ASN A 41 9.130 0.960 18.722 1.00 0.00 C ATOM 640 CG ASN A 41 8.326 -0.026 17.869 1.00 0.00 C ATOM 641 OD1 ASN A 41 8.578 -1.231 17.878 1.00 0.00 O ATOM 642 ND2 ASN A 41 7.363 0.449 17.124 1.00 0.00 N ATOM 0 H ASN A 41 7.113 1.323 20.081 1.00 0.00 H new ATOM 0 HA ASN A 41 9.259 -0.498 20.286 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.736 1.968 18.590 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.167 0.977 18.388 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.811 -0.181 16.542 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.164 1.449 17.125 1.00 0.00 H new ATOM 649 N CYS A 42 10.002 2.666 20.985 1.00 0.00 N ATOM 650 CA CYS A 42 10.957 3.502 21.702 1.00 0.00 C ATOM 651 C CYS A 42 11.057 3.070 23.164 1.00 0.00 C ATOM 652 O CYS A 42 12.144 2.921 23.689 1.00 0.00 O ATOM 653 CB CYS A 42 10.533 4.960 21.647 1.00 0.00 C ATOM 654 SG CYS A 42 10.929 5.651 20.027 1.00 0.00 S ATOM 0 H CYS A 42 9.256 3.177 20.513 1.00 0.00 H new ATOM 0 HA CYS A 42 11.929 3.386 21.222 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.463 5.045 21.837 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.041 5.526 22.428 1.00 0.00 H new ATOM 0 HG CYS A 42 9.925 5.470 19.221 1.00 0.00 H new ATOM 659 N LYS A 43 9.925 2.887 23.824 1.00 0.00 N ATOM 660 CA LYS A 43 9.946 2.484 25.226 1.00 0.00 C ATOM 661 C LYS A 43 10.557 1.083 25.396 1.00 0.00 C ATOM 662 O LYS A 43 11.134 0.768 26.435 1.00 0.00 O ATOM 663 CB LYS A 43 8.533 2.487 25.780 1.00 0.00 C ATOM 664 CG LYS A 43 8.096 3.927 26.000 1.00 0.00 C ATOM 665 CD LYS A 43 6.716 3.954 26.636 1.00 0.00 C ATOM 666 CE LYS A 43 6.748 3.207 27.966 1.00 0.00 C ATOM 667 NZ LYS A 43 5.430 3.342 28.649 1.00 0.00 N ATOM 0 H LYS A 43 8.995 3.008 23.424 1.00 0.00 H new ATOM 0 HA LYS A 43 10.563 3.197 25.773 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.855 1.988 25.087 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.494 1.933 26.718 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.812 4.440 26.642 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.079 4.461 25.050 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.398 4.985 26.794 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.988 3.495 25.967 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.975 2.154 27.798 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.540 3.607 28.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.455 2.832 29.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.231 4.348 28.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.684 2.941 28.046 1.00 0.00 H new ATOM 681 N ARG A 44 10.406 0.242 24.383 1.00 0.00 N ATOM 682 CA ARG A 44 10.920 -1.123 24.439 1.00 0.00 C ATOM 683 C ARG A 44 12.439 -1.166 24.242 1.00 0.00 C ATOM 684 O ARG A 44 13.163 -1.772 25.030 1.00 0.00 O ATOM 685 CB ARG A 44 10.243 -1.949 23.345 1.00 0.00 C ATOM 686 CG ARG A 44 11.081 -3.180 23.027 1.00 0.00 C ATOM 687 CD ARG A 44 10.353 -4.047 22.008 1.00 0.00 C ATOM 688 NE ARG A 44 9.245 -4.741 22.649 1.00 0.00 N ATOM 689 CZ ARG A 44 8.468 -5.580 21.969 1.00 0.00 C ATOM 690 NH1 ARG A 44 8.683 -5.798 20.694 1.00 0.00 N ATOM 691 NH2 ARG A 44 7.483 -6.190 22.576 1.00 0.00 N ATOM 0 H ARG A 44 9.932 0.479 23.511 1.00 0.00 H new ATOM 0 HA ARG A 44 10.701 -1.533 25.425 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.247 -2.251 23.670 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.116 -1.344 22.447 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.053 -2.879 22.635 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.267 -3.750 23.937 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.982 -3.429 21.191 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.043 -4.770 21.573 1.00 0.00 H new ATOM 0 HE ARG A 44 9.061 -4.581 23.639 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.450 -5.323 20.218 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.084 -6.443 20.179 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.313 -6.022 23.567 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.885 -6.834 22.058 1.00 0.00 H new ATOM 705 N TRP A 45 12.907 -0.547 23.176 1.00 0.00 N ATOM 706 CA TRP A 45 14.324 -0.543 22.859 1.00 0.00 C ATOM 707 C TRP A 45 15.017 0.671 23.472 1.00 0.00 C ATOM 708 O TRP A 45 16.235 0.811 23.377 1.00 0.00 O ATOM 709 CB TRP A 45 14.483 -0.495 21.347 1.00 0.00 C ATOM 710 CG TRP A 45 13.734 -1.578 20.637 1.00 0.00 C ATOM 711 CD1 TRP A 45 12.401 -1.762 20.716 1.00 0.00 C ATOM 712 CD2 TRP A 45 14.237 -2.609 19.740 1.00 0.00 C ATOM 713 NE1 TRP A 45 12.050 -2.842 19.948 1.00 0.00 N ATOM 714 CE2 TRP A 45 13.140 -3.401 19.319 1.00 0.00 C ATOM 715 CE3 TRP A 45 15.514 -2.944 19.257 1.00 0.00 C ATOM 716 CZ2 TRP A 45 13.302 -4.478 18.454 1.00 0.00 C ATOM 717 CZ3 TRP A 45 15.682 -4.030 18.381 1.00 0.00 C ATOM 718 CH2 TRP A 45 14.578 -4.796 17.981 1.00 0.00 C ATOM 0 H TRP A 45 12.325 -0.038 22.511 1.00 0.00 H new ATOM 0 HA TRP A 45 14.780 -1.444 23.268 1.00 0.00 H new ATOM 0 HB2 TRP A 45 14.139 0.473 20.983 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.541 -0.571 21.098 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.718 -1.155 21.292 1.00 0.00 H new ATOM 0 HE1 TRP A 45 11.096 -3.190 19.854 1.00 0.00 H new ATOM 0 HE3 TRP A 45 16.372 -2.363 19.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 12.448 -5.064 18.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 16.667 -4.276 18.014 1.00 0.00 H new ATOM 0 HH2 TRP A 45 14.713 -5.630 17.309 1.00 0.00 H new ATOM 729 N ASN A 46 14.235 1.560 24.065 1.00 0.00 N ATOM 730 CA ASN A 46 14.784 2.773 24.648 1.00 0.00 C ATOM 731 C ASN A 46 15.465 3.563 23.536 1.00 0.00 C ATOM 732 O ASN A 46 16.682 3.733 23.518 1.00 0.00 O ATOM 733 CB ASN A 46 15.770 2.426 25.759 1.00 0.00 C ATOM 734 CG ASN A 46 15.005 2.071 27.031 1.00 0.00 C ATOM 735 OD1 ASN A 46 15.073 2.779 28.034 1.00 0.00 O ATOM 736 ND2 ASN A 46 14.268 1.001 27.025 1.00 0.00 N ATOM 0 H ASN A 46 13.223 1.465 24.155 1.00 0.00 H new ATOM 0 HA ASN A 46 13.992 3.375 25.093 1.00 0.00 H new ATOM 0 HB2 ASN A 46 16.397 1.588 25.454 1.00 0.00 H new ATOM 0 HB3 ASN A 46 16.434 3.270 25.946 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.739 0.741 27.858 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.218 0.421 26.188 1.00 0.00 H new ATOM 743 N LYS A 47 14.653 4.005 22.587 1.00 0.00 N ATOM 744 CA LYS A 47 15.142 4.736 21.436 1.00 0.00 C ATOM 745 C LYS A 47 14.916 6.246 21.625 1.00 0.00 C ATOM 746 O LYS A 47 15.420 6.835 22.580 1.00 0.00 O ATOM 747 CB LYS A 47 14.404 4.212 20.204 1.00 0.00 C ATOM 748 CG LYS A 47 14.380 2.683 20.252 1.00 0.00 C ATOM 749 CD LYS A 47 13.369 2.138 19.246 1.00 0.00 C ATOM 750 CE LYS A 47 13.892 2.342 17.831 1.00 0.00 C ATOM 751 NZ LYS A 47 12.966 1.691 16.860 1.00 0.00 N ATOM 0 H LYS A 47 13.643 3.866 22.596 1.00 0.00 H new ATOM 0 HA LYS A 47 16.215 4.587 21.312 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.387 4.604 20.179 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.900 4.553 19.295 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.372 2.290 20.031 1.00 0.00 H new ATOM 0 HG3 LYS A 47 14.121 2.348 21.256 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.194 1.078 19.430 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.412 2.645 19.367 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.975 3.407 17.613 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.892 1.918 17.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.389 1.711 15.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 12.802 0.704 17.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.061 2.203 16.847 1.00 0.00 H new ATOM 765 N ASP A 48 14.169 6.868 20.721 1.00 0.00 N ATOM 766 CA ASP A 48 13.907 8.294 20.815 1.00 0.00 C ATOM 767 C ASP A 48 12.669 8.641 19.988 1.00 0.00 C ATOM 768 O ASP A 48 12.751 8.841 18.777 1.00 0.00 O ATOM 769 CB ASP A 48 15.108 9.064 20.285 1.00 0.00 C ATOM 770 CG ASP A 48 15.057 10.515 20.772 1.00 0.00 C ATOM 771 OD1 ASP A 48 14.078 11.185 20.489 1.00 0.00 O ATOM 772 OD2 ASP A 48 16.002 10.933 21.422 1.00 0.00 O ATOM 0 H ASP A 48 13.737 6.408 19.919 1.00 0.00 H new ATOM 0 HA ASP A 48 13.733 8.565 21.856 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.031 8.591 20.621 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.115 9.038 19.195 1.00 0.00 H new ATOM 777 N CYS A 49 11.524 8.693 20.647 1.00 0.00 N ATOM 778 CA CYS A 49 10.275 8.998 19.965 1.00 0.00 C ATOM 779 C CYS A 49 10.251 10.453 19.493 1.00 0.00 C ATOM 780 O CYS A 49 10.155 11.377 20.298 1.00 0.00 O ATOM 781 CB CYS A 49 9.104 8.756 20.910 1.00 0.00 C ATOM 782 SG CYS A 49 7.781 7.924 20.005 1.00 0.00 S ATOM 0 H CYS A 49 11.432 8.529 21.649 1.00 0.00 H new ATOM 0 HA CYS A 49 10.192 8.348 19.094 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.422 8.147 21.756 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.746 9.702 21.316 1.00 0.00 H new ATOM 0 HG CYS A 49 6.631 8.268 20.504 1.00 0.00 H new ATOM 787 N THR A 50 10.323 10.647 18.184 1.00 0.00 N ATOM 788 CA THR A 50 10.287 11.990 17.625 1.00 0.00 C ATOM 789 C THR A 50 9.609 11.978 16.256 1.00 0.00 C ATOM 790 O THR A 50 9.605 10.965 15.559 1.00 0.00 O ATOM 791 CB THR A 50 11.699 12.548 17.493 1.00 0.00 C ATOM 792 OG1 THR A 50 11.655 13.773 16.773 1.00 0.00 O ATOM 793 CG2 THR A 50 12.585 11.551 16.753 1.00 0.00 C ATOM 0 H THR A 50 10.406 9.899 17.495 1.00 0.00 H new ATOM 0 HA THR A 50 9.715 12.627 18.300 1.00 0.00 H new ATOM 0 HB THR A 50 12.112 12.722 18.487 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.384 14.355 17.073 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.593 11.957 16.663 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.620 10.613 17.308 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.177 11.369 15.759 1.00 0.00 H new ATOM 801 N PHE A 51 9.065 13.121 15.870 1.00 0.00 N ATOM 802 CA PHE A 51 8.420 13.255 14.586 1.00 0.00 C ATOM 803 C PHE A 51 9.286 14.126 13.696 1.00 0.00 C ATOM 804 O PHE A 51 8.815 15.020 13.000 1.00 0.00 O ATOM 805 CB PHE A 51 7.041 13.859 14.766 1.00 0.00 C ATOM 806 CG PHE A 51 6.052 12.750 15.046 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.485 11.416 15.101 1.00 0.00 C ATOM 808 CD2 PHE A 51 4.700 13.051 15.249 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.575 10.396 15.357 1.00 0.00 C ATOM 810 CE2 PHE A 51 3.789 12.023 15.501 1.00 0.00 C ATOM 811 CZ PHE A 51 4.229 10.693 15.557 1.00 0.00 C ATOM 0 H PHE A 51 9.061 13.970 16.435 1.00 0.00 H new ATOM 0 HA PHE A 51 8.300 12.278 14.118 1.00 0.00 H new ATOM 0 HB2 PHE A 51 7.048 14.574 15.588 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.749 14.406 13.870 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.527 11.181 14.944 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.362 14.076 15.211 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.913 9.371 15.401 1.00 0.00 H new ATOM 0 HE2 PHE A 51 2.745 12.253 15.653 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.524 9.899 15.755 1.00 0.00 H new ATOM 821 N ASN A 52 10.563 13.821 13.718 1.00 0.00 N ATOM 822 CA ASN A 52 11.525 14.528 12.909 1.00 0.00 C ATOM 823 C ASN A 52 11.205 14.300 11.443 1.00 0.00 C ATOM 824 O ASN A 52 11.404 15.172 10.604 1.00 0.00 O ATOM 825 CB ASN A 52 12.900 13.979 13.194 1.00 0.00 C ATOM 826 CG ASN A 52 13.566 14.762 14.322 1.00 0.00 C ATOM 827 OD1 ASN A 52 12.921 15.519 15.047 1.00 0.00 O ATOM 828 ND2 ASN A 52 14.846 14.598 14.503 1.00 0.00 N ATOM 0 H ASN A 52 10.961 13.080 14.294 1.00 0.00 H new ATOM 0 HA ASN A 52 11.489 15.593 13.138 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.828 12.926 13.468 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.513 14.033 12.294 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.324 15.100 15.252 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.370 13.968 13.896 1.00 0.00 H new ATOM 835 N TRP A 53 10.705 13.113 11.145 1.00 0.00 N ATOM 836 CA TRP A 53 10.355 12.786 9.792 1.00 0.00 C ATOM 837 C TRP A 53 9.312 13.775 9.325 1.00 0.00 C ATOM 838 O TRP A 53 9.339 14.234 8.194 1.00 0.00 O ATOM 839 CB TRP A 53 9.817 11.361 9.713 1.00 0.00 C ATOM 840 CG TRP A 53 8.527 11.100 10.443 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.367 10.979 11.776 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.221 10.880 9.883 1.00 0.00 C ATOM 843 NE1 TRP A 53 7.047 10.685 12.049 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.294 10.611 10.908 1.00 0.00 C ATOM 845 CE3 TRP A 53 6.789 10.896 8.575 1.00 0.00 C ATOM 846 CZ2 TRP A 53 4.957 10.352 10.615 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.455 10.648 8.274 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.538 10.372 9.287 1.00 0.00 C ATOM 0 H TRP A 53 10.537 12.370 11.824 1.00 0.00 H new ATOM 0 HA TRP A 53 11.235 12.843 9.151 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.675 11.105 8.663 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.577 10.685 10.106 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.148 11.094 12.513 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.677 10.540 12.988 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.490 11.102 7.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.255 10.139 11.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.126 10.669 7.246 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.505 10.174 9.042 1.00 0.00 H new ATOM 859 N LEU A 54 8.410 14.093 10.233 1.00 0.00 N ATOM 860 CA LEU A 54 7.336 15.033 9.970 1.00 0.00 C ATOM 861 C LEU A 54 7.858 16.446 9.740 1.00 0.00 C ATOM 862 O LEU A 54 7.419 17.150 8.831 1.00 0.00 O ATOM 863 CB LEU A 54 6.425 15.018 11.176 1.00 0.00 C ATOM 864 CG LEU A 54 5.878 13.619 11.294 1.00 0.00 C ATOM 865 CD1 LEU A 54 4.886 13.528 12.415 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.176 13.260 10.003 1.00 0.00 C ATOM 0 H LEU A 54 8.401 13.706 11.177 1.00 0.00 H new ATOM 0 HA LEU A 54 6.810 14.737 9.062 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.972 15.296 12.077 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.617 15.740 11.059 1.00 0.00 H new ATOM 0 HG LEU A 54 6.704 12.936 11.494 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.504 12.509 12.481 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.372 13.795 13.353 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.060 14.213 12.226 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.775 12.249 10.076 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.361 13.961 9.825 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.885 13.311 9.177 1.00 0.00 H new ATOM 878 N SER A 55 8.777 16.858 10.580 1.00 0.00 N ATOM 879 CA SER A 55 9.337 18.199 10.474 1.00 0.00 C ATOM 880 C SER A 55 10.182 18.341 9.205 1.00 0.00 C ATOM 881 O SER A 55 10.198 19.392 8.568 1.00 0.00 O ATOM 882 CB SER A 55 10.192 18.499 11.697 1.00 0.00 C ATOM 883 OG SER A 55 10.926 17.341 12.060 1.00 0.00 O ATOM 0 H SER A 55 9.156 16.295 11.342 1.00 0.00 H new ATOM 0 HA SER A 55 8.513 18.911 10.420 1.00 0.00 H new ATOM 0 HB2 SER A 55 10.874 19.322 11.483 1.00 0.00 H new ATOM 0 HB3 SER A 55 9.560 18.816 12.526 1.00 0.00 H new ATOM 0 HG SER A 55 11.120 16.812 11.258 1.00 0.00 H new ATOM 889 N SER A 56 10.887 17.281 8.847 1.00 0.00 N ATOM 890 CA SER A 56 11.736 17.304 7.666 1.00 0.00 C ATOM 891 C SER A 56 10.910 17.312 6.371 1.00 0.00 C ATOM 892 O SER A 56 11.466 17.394 5.290 1.00 0.00 O ATOM 893 CB SER A 56 12.647 16.083 7.678 1.00 0.00 C ATOM 894 OG SER A 56 13.357 16.038 8.908 1.00 0.00 O ATOM 0 H SER A 56 10.889 16.396 9.355 1.00 0.00 H new ATOM 0 HA SER A 56 12.326 18.220 7.692 1.00 0.00 H new ATOM 0 HB2 SER A 56 12.058 15.175 7.552 1.00 0.00 H new ATOM 0 HB3 SER A 56 13.346 16.129 6.843 1.00 0.00 H new ATOM 0 HG SER A 56 12.803 15.603 9.590 1.00 0.00 H new