USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 Single : A 20 SER OG : rot -118:sc= 1.08 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -138:sc= -10.7! (180deg=-14.3!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0305 X(o=-0.03,f=-0.32) USER MOD Single : A 29 MET CE :methyl -115:sc= -0.669 (180deg=-4.67!) USER MOD Single : A 33 ASN : amide:sc= 0.167 K(o=0.17,f=-1.6!) USER MOD Single : A 34 TYR OH : rot 165:sc= -1.17 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -3.55! C(o=-3.6!,f=-8!) USER MOD Single : A 39 GLN : amide:sc= -0.0296 K(o=-0.03,f=-1.5!) USER MOD Single : A 44 THR OG1 : rot -83:sc= -0.386 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0205 USER MOD Single : A 49 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.57) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 83:sc= 0.355 USER MOD ----------------------------------------------------------------- ATOM 152 N PRO A 15 4.083 4.649 -8.015 1.00 0.00 N ATOM 153 CA PRO A 15 3.308 4.620 -6.787 1.00 0.00 C ATOM 154 C PRO A 15 4.079 3.917 -5.668 1.00 0.00 C ATOM 155 O PRO A 15 4.385 4.525 -4.643 1.00 0.00 O ATOM 156 CB PRO A 15 2.014 3.911 -7.155 1.00 0.00 C ATOM 157 CG PRO A 15 2.303 3.162 -8.444 1.00 0.00 C ATOM 158 CD PRO A 15 3.608 3.694 -9.013 1.00 0.00 C ATOM 0 HA PRO A 15 3.103 5.616 -6.395 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.706 3.226 -6.365 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.202 4.625 -7.292 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.378 2.091 -8.254 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.491 3.303 -9.157 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.329 2.891 -9.168 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.453 4.174 -9.979 1.00 0.00 H new ATOM 163 N GLU A 16 4.369 2.646 -5.902 1.00 0.00 N ATOM 164 CA GLU A 16 5.098 1.853 -4.928 1.00 0.00 C ATOM 165 C GLU A 16 6.323 2.622 -4.426 1.00 0.00 C ATOM 166 O GLU A 16 6.649 2.572 -3.241 1.00 0.00 O ATOM 167 CB GLU A 16 5.503 0.499 -5.514 1.00 0.00 C ATOM 168 CG GLU A 16 6.096 0.664 -6.915 1.00 0.00 C ATOM 169 CD GLU A 16 5.423 -0.284 -7.909 1.00 0.00 C ATOM 170 OE1 GLU A 16 5.695 -1.500 -7.807 1.00 0.00 O ATOM 171 OE2 GLU A 16 4.653 0.227 -8.750 1.00 0.00 O ATOM 0 H GLU A 16 4.112 2.145 -6.753 1.00 0.00 H new ATOM 0 HA GLU A 16 4.440 1.662 -4.080 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.232 0.019 -4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.634 -0.157 -5.558 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.971 1.694 -7.248 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.167 0.466 -6.886 1.00 0.00 H new ATOM 176 N VAL A 17 6.966 3.315 -5.354 1.00 0.00 N ATOM 177 CA VAL A 17 8.147 4.094 -5.022 1.00 0.00 C ATOM 178 C VAL A 17 7.750 5.244 -4.094 1.00 0.00 C ATOM 179 O VAL A 17 8.517 5.625 -3.210 1.00 0.00 O ATOM 180 CB VAL A 17 8.838 4.569 -6.301 1.00 0.00 C ATOM 181 CG1 VAL A 17 9.926 5.598 -5.988 1.00 0.00 C ATOM 182 CG2 VAL A 17 9.411 3.388 -7.087 1.00 0.00 C ATOM 0 H VAL A 17 6.692 3.353 -6.336 1.00 0.00 H new ATOM 0 HA VAL A 17 8.871 3.480 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 17 8.088 5.054 -6.925 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.401 5.919 -6.915 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.480 6.460 -5.492 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.674 5.150 -5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.897 3.754 -7.992 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.140 2.861 -6.472 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.605 2.706 -7.359 1.00 0.00 H new ATOM 192 N ARG A 18 6.555 5.764 -4.328 1.00 0.00 N ATOM 193 CA ARG A 18 6.047 6.862 -3.523 1.00 0.00 C ATOM 194 C ARG A 18 5.594 6.353 -2.153 1.00 0.00 C ATOM 195 O ARG A 18 6.039 6.856 -1.122 1.00 0.00 O ATOM 196 CB ARG A 18 4.872 7.555 -4.216 1.00 0.00 C ATOM 197 CG ARG A 18 4.769 9.021 -3.789 1.00 0.00 C ATOM 198 CD ARG A 18 4.018 9.153 -2.463 1.00 0.00 C ATOM 199 NE ARG A 18 4.309 10.466 -1.846 1.00 0.00 N ATOM 200 CZ ARG A 18 5.469 10.777 -1.250 1.00 0.00 C ATOM 201 NH1 ARG A 18 6.452 9.869 -1.187 1.00 0.00 N ATOM 202 NH2 ARG A 18 5.645 11.994 -0.717 1.00 0.00 N ATOM 0 H ARG A 18 5.924 5.446 -5.063 1.00 0.00 H new ATOM 0 HA ARG A 18 6.856 7.581 -3.397 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.997 7.496 -5.297 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.945 7.036 -3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.768 9.446 -3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.255 9.593 -4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.946 9.050 -2.631 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.313 8.351 -1.787 1.00 0.00 H new ATOM 0 HE ARG A 18 3.581 11.180 -1.876 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.317 8.943 -1.592 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.335 10.104 -0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.896 12.685 -0.765 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.528 12.229 -0.264 1.00 0.00 H new ATOM 213 N PHE A 19 4.716 5.362 -2.187 1.00 0.00 N ATOM 214 CA PHE A 19 4.199 4.779 -0.961 1.00 0.00 C ATOM 215 C PHE A 19 5.066 3.605 -0.502 1.00 0.00 C ATOM 216 O PHE A 19 4.593 2.716 0.203 1.00 0.00 O ATOM 217 CB PHE A 19 2.791 4.266 -1.269 1.00 0.00 C ATOM 218 CG PHE A 19 1.930 5.249 -2.065 1.00 0.00 C ATOM 219 CD1 PHE A 19 1.644 6.474 -1.548 1.00 0.00 C ATOM 220 CD2 PHE A 19 1.451 4.899 -3.288 1.00 0.00 C ATOM 221 CE1 PHE A 19 0.845 7.387 -2.285 1.00 0.00 C ATOM 222 CE2 PHE A 19 0.652 5.812 -4.026 1.00 0.00 C ATOM 223 CZ PHE A 19 0.366 7.037 -3.509 1.00 0.00 C ATOM 0 H PHE A 19 4.349 4.948 -3.044 1.00 0.00 H new ATOM 0 HA PHE A 19 4.197 5.526 -0.167 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.870 3.333 -1.827 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.287 4.034 -0.331 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.025 6.752 -0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.678 3.926 -3.699 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.617 8.359 -1.874 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.272 5.534 -4.998 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.241 7.732 -4.070 1.00 0.00 H new ATOM 232 N SER A 20 6.323 3.642 -0.920 1.00 0.00 N ATOM 233 CA SER A 20 7.263 2.593 -0.562 1.00 0.00 C ATOM 234 C SER A 20 7.368 2.484 0.961 1.00 0.00 C ATOM 235 O SER A 20 7.184 1.406 1.525 1.00 0.00 O ATOM 236 CB SER A 20 8.640 2.855 -1.172 1.00 0.00 C ATOM 237 OG SER A 20 8.946 4.245 -1.226 1.00 0.00 O ATOM 0 H SER A 20 6.713 4.382 -1.504 1.00 0.00 H new ATOM 0 HA SER A 20 6.893 1.650 -0.963 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.400 2.339 -0.585 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.676 2.437 -2.178 1.00 0.00 H new ATOM 0 HG SER A 20 9.068 4.517 -2.160 1.00 0.00 H new ATOM 242 N LYS A 21 7.665 3.616 1.584 1.00 0.00 N ATOM 243 CA LYS A 21 7.797 3.661 3.030 1.00 0.00 C ATOM 244 C LYS A 21 6.633 2.901 3.669 1.00 0.00 C ATOM 245 O LYS A 21 6.812 2.216 4.674 1.00 0.00 O ATOM 246 CB LYS A 21 7.926 5.108 3.512 1.00 0.00 C ATOM 247 CG LYS A 21 9.386 5.566 3.489 1.00 0.00 C ATOM 248 CD LYS A 21 9.605 6.743 4.442 1.00 0.00 C ATOM 249 CE LYS A 21 9.433 8.077 3.714 1.00 0.00 C ATOM 250 NZ LYS A 21 9.676 9.207 4.638 1.00 0.00 N ATOM 0 H LYS A 21 7.818 4.508 1.114 1.00 0.00 H new ATOM 0 HA LYS A 21 8.714 3.162 3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.326 5.761 2.878 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.530 5.195 4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.035 4.738 3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.664 5.857 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.898 6.682 5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.605 6.686 4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.125 8.131 2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.426 8.146 3.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.555 10.105 4.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.999 9.163 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.645 9.148 5.011 1.00 0.00 H new ATOM 260 N GLU A 22 5.466 3.049 3.059 1.00 0.00 N ATOM 261 CA GLU A 22 4.273 2.385 3.555 1.00 0.00 C ATOM 262 C GLU A 22 4.352 0.881 3.288 1.00 0.00 C ATOM 263 O GLU A 22 4.228 0.076 4.211 1.00 0.00 O ATOM 264 CB GLU A 22 3.011 2.987 2.932 1.00 0.00 C ATOM 265 CG GLU A 22 2.727 4.377 3.504 1.00 0.00 C ATOM 266 CD GLU A 22 3.348 5.468 2.628 1.00 0.00 C ATOM 267 OE1 GLU A 22 2.828 5.660 1.507 1.00 0.00 O ATOM 268 OE2 GLU A 22 4.327 6.085 3.100 1.00 0.00 O ATOM 0 H GLU A 22 5.322 3.619 2.226 1.00 0.00 H new ATOM 0 HA GLU A 22 4.216 2.540 4.632 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.131 3.052 1.851 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.160 2.332 3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.650 4.532 3.575 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.127 4.447 4.516 1.00 0.00 H new ATOM 273 N MET A 23 4.559 0.547 2.023 1.00 0.00 N ATOM 274 CA MET A 23 4.657 -0.848 1.624 1.00 0.00 C ATOM 275 C MET A 23 5.522 -1.640 2.606 1.00 0.00 C ATOM 276 O MET A 23 5.261 -2.815 2.860 1.00 0.00 O ATOM 277 CB MET A 23 5.264 -0.936 0.222 1.00 0.00 C ATOM 278 CG MET A 23 4.319 -0.340 -0.823 1.00 0.00 C ATOM 279 SD MET A 23 2.761 -1.213 -0.807 1.00 0.00 S ATOM 280 CE MET A 23 3.035 -2.358 -2.149 1.00 0.00 C ATOM 0 H MET A 23 4.662 1.217 1.261 1.00 0.00 H new ATOM 0 HA MET A 23 3.655 -1.278 1.624 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.216 -0.406 0.200 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.473 -1.977 -0.023 1.00 0.00 H new ATOM 0 HG2 MET A 23 4.155 0.717 -0.616 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.771 -0.404 -1.813 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.134 -2.427 -2.758 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.862 -2.006 -2.765 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.277 -3.341 -1.745 1.00 0.00 H new ATOM 288 N GLU A 24 6.534 -0.966 3.131 1.00 0.00 N ATOM 289 CA GLU A 24 7.440 -1.592 4.079 1.00 0.00 C ATOM 290 C GLU A 24 6.763 -1.735 5.444 1.00 0.00 C ATOM 291 O GLU A 24 6.727 -2.825 6.012 1.00 0.00 O ATOM 292 CB GLU A 24 8.745 -0.802 4.195 1.00 0.00 C ATOM 293 CG GLU A 24 9.846 -1.434 3.341 1.00 0.00 C ATOM 294 CD GLU A 24 11.146 -1.569 4.135 1.00 0.00 C ATOM 295 OE1 GLU A 24 11.603 -0.529 4.656 1.00 0.00 O ATOM 296 OE2 GLU A 24 11.654 -2.709 4.202 1.00 0.00 O ATOM 0 H GLU A 24 6.747 0.008 2.918 1.00 0.00 H new ATOM 0 HA GLU A 24 7.688 -2.588 3.711 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.580 0.228 3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.062 -0.768 5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.524 -2.416 2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.019 -0.824 2.454 1.00 0.00 H new ATOM 301 N CYS A 25 6.241 -0.618 5.930 1.00 0.00 N ATOM 302 CA CYS A 25 5.568 -0.606 7.217 1.00 0.00 C ATOM 303 C CYS A 25 4.449 -1.649 7.184 1.00 0.00 C ATOM 304 O CYS A 25 4.217 -2.348 8.170 1.00 0.00 O ATOM 305 CB CYS A 25 5.039 0.787 7.566 1.00 0.00 C ATOM 306 SG CYS A 25 5.502 1.221 9.283 1.00 0.00 S ATOM 0 H CYS A 25 6.271 0.284 5.455 1.00 0.00 H new ATOM 0 HA CYS A 25 6.278 -0.861 8.004 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.446 1.524 6.874 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.955 0.811 7.456 1.00 0.00 H new ATOM 0 HG CYS A 25 5.050 2.406 9.568 1.00 0.00 H new ATOM 311 N LEU A 26 3.786 -1.722 6.040 1.00 0.00 N ATOM 312 CA LEU A 26 2.697 -2.668 5.865 1.00 0.00 C ATOM 313 C LEU A 26 3.208 -4.084 6.140 1.00 0.00 C ATOM 314 O LEU A 26 2.656 -4.795 6.977 1.00 0.00 O ATOM 315 CB LEU A 26 2.058 -2.501 4.485 1.00 0.00 C ATOM 316 CG LEU A 26 1.221 -1.237 4.281 1.00 0.00 C ATOM 317 CD1 LEU A 26 1.125 -0.876 2.798 1.00 0.00 C ATOM 318 CD2 LEU A 26 -0.160 -1.384 4.925 1.00 0.00 C ATOM 0 H LEU A 26 3.982 -1.141 5.225 1.00 0.00 H new ATOM 0 HA LEU A 26 1.902 -2.471 6.584 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.850 -2.513 3.736 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.425 -3.367 4.293 1.00 0.00 H new ATOM 0 HG LEU A 26 1.724 -0.410 4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.525 0.026 2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.125 -0.701 2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.657 -1.696 2.253 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.735 -0.472 4.766 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.684 -2.227 4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.046 -1.558 5.995 1.00 0.00 H new ATOM 329 N GLN A 27 4.256 -4.450 5.417 1.00 0.00 N ATOM 330 CA GLN A 27 4.848 -5.768 5.571 1.00 0.00 C ATOM 331 C GLN A 27 5.078 -6.076 7.053 1.00 0.00 C ATOM 332 O GLN A 27 4.637 -7.110 7.551 1.00 0.00 O ATOM 333 CB GLN A 27 6.152 -5.881 4.779 1.00 0.00 C ATOM 334 CG GLN A 27 6.059 -6.984 3.723 1.00 0.00 C ATOM 335 CD GLN A 27 6.756 -8.260 4.202 1.00 0.00 C ATOM 336 OE1 GLN A 27 6.418 -8.837 5.223 1.00 0.00 O ATOM 337 NE2 GLN A 27 7.745 -8.664 3.411 1.00 0.00 N ATOM 0 H GLN A 27 4.711 -3.857 4.723 1.00 0.00 H new ATOM 0 HA GLN A 27 4.153 -6.506 5.169 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.372 -4.929 4.297 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.977 -6.092 5.459 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.012 -7.197 3.505 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.515 -6.643 2.794 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.975 -8.133 2.571 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.274 -9.505 3.644 1.00 0.00 H new ATOM 344 N ALA A 28 5.769 -5.159 7.714 1.00 0.00 N ATOM 345 CA ALA A 28 6.064 -5.320 9.128 1.00 0.00 C ATOM 346 C ALA A 28 4.790 -5.739 9.865 1.00 0.00 C ATOM 347 O ALA A 28 4.807 -6.684 10.652 1.00 0.00 O ATOM 348 CB ALA A 28 6.654 -4.020 9.677 1.00 0.00 C ATOM 0 H ALA A 28 6.133 -4.302 7.297 1.00 0.00 H new ATOM 0 HA ALA A 28 6.806 -6.104 9.279 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.875 -4.140 10.737 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.572 -3.781 9.139 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.936 -3.211 9.546 1.00 0.00 H new ATOM 354 N MET A 29 3.717 -5.015 9.584 1.00 0.00 N ATOM 355 CA MET A 29 2.436 -5.301 10.211 1.00 0.00 C ATOM 356 C MET A 29 1.948 -6.703 9.845 1.00 0.00 C ATOM 357 O MET A 29 1.225 -7.333 10.617 1.00 0.00 O ATOM 358 CB MET A 29 1.404 -4.265 9.758 1.00 0.00 C ATOM 359 CG MET A 29 1.375 -3.069 10.710 1.00 0.00 C ATOM 360 SD MET A 29 -0.122 -2.128 10.461 1.00 0.00 S ATOM 361 CE MET A 29 0.331 -1.205 9.001 1.00 0.00 C ATOM 0 H MET A 29 3.707 -4.231 8.931 1.00 0.00 H new ATOM 0 HA MET A 29 2.562 -5.252 11.293 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.642 -3.926 8.750 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.417 -4.725 9.715 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.430 -3.414 11.743 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.245 -2.436 10.538 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.374 -0.143 9.241 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.308 -1.537 8.649 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.411 -1.371 8.221 1.00 0.00 H new ATOM 369 N GLY A 30 2.362 -7.152 8.670 1.00 0.00 N ATOM 370 CA GLY A 30 1.975 -8.468 8.193 1.00 0.00 C ATOM 371 C GLY A 30 1.340 -8.384 6.803 1.00 0.00 C ATOM 372 O GLY A 30 1.159 -9.402 6.136 1.00 0.00 O ATOM 0 H GLY A 30 2.962 -6.627 8.034 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.850 -9.118 8.158 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.270 -8.919 8.892 1.00 0.00 H new ATOM 376 N PHE A 31 1.020 -7.160 6.407 1.00 0.00 N ATOM 377 CA PHE A 31 0.409 -6.930 5.110 1.00 0.00 C ATOM 378 C PHE A 31 1.396 -7.225 3.979 1.00 0.00 C ATOM 379 O PHE A 31 1.875 -6.308 3.314 1.00 0.00 O ATOM 380 CB PHE A 31 0.017 -5.452 5.056 1.00 0.00 C ATOM 381 CG PHE A 31 -1.286 -5.126 5.789 1.00 0.00 C ATOM 382 CD1 PHE A 31 -2.480 -5.483 5.245 1.00 0.00 C ATOM 383 CD2 PHE A 31 -1.249 -4.481 6.986 1.00 0.00 C ATOM 384 CE1 PHE A 31 -3.689 -5.181 5.925 1.00 0.00 C ATOM 385 CE2 PHE A 31 -2.458 -4.179 7.666 1.00 0.00 C ATOM 386 CZ PHE A 31 -3.653 -4.535 7.122 1.00 0.00 C ATOM 0 H PHE A 31 1.173 -6.318 6.962 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.453 -7.585 4.984 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.823 -4.857 5.487 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.080 -5.150 4.013 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.509 -5.996 4.295 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.301 -4.199 7.419 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.637 -5.464 5.492 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.429 -3.666 8.616 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.572 -4.305 7.640 1.00 0.00 H new ATOM 395 N VAL A 32 1.672 -8.508 3.796 1.00 0.00 N ATOM 396 CA VAL A 32 2.593 -8.935 2.757 1.00 0.00 C ATOM 397 C VAL A 32 2.012 -8.579 1.388 1.00 0.00 C ATOM 398 O VAL A 32 2.738 -8.139 0.497 1.00 0.00 O ATOM 399 CB VAL A 32 2.897 -10.428 2.909 1.00 0.00 C ATOM 400 CG1 VAL A 32 3.490 -10.730 4.286 1.00 0.00 C ATOM 401 CG2 VAL A 32 1.645 -11.269 2.654 1.00 0.00 C ATOM 0 H VAL A 32 1.274 -9.266 4.350 1.00 0.00 H new ATOM 0 HA VAL A 32 3.545 -8.412 2.851 1.00 0.00 H new ATOM 0 HB VAL A 32 3.641 -10.697 2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.696 -11.797 4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.417 -10.170 4.414 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.780 -10.438 5.060 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.887 -12.326 2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.870 -10.995 3.370 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.284 -11.087 1.642 1.00 0.00 H new ATOM 411 N ASN A 33 0.709 -8.783 1.262 1.00 0.00 N ATOM 412 CA ASN A 33 0.022 -8.488 0.016 1.00 0.00 C ATOM 413 C ASN A 33 0.504 -7.138 -0.520 1.00 0.00 C ATOM 414 O ASN A 33 0.014 -6.090 -0.102 1.00 0.00 O ATOM 415 CB ASN A 33 -1.491 -8.399 0.229 1.00 0.00 C ATOM 416 CG ASN A 33 -2.031 -9.682 0.867 1.00 0.00 C ATOM 417 OD1 ASN A 33 -1.856 -9.940 2.046 1.00 0.00 O ATOM 418 ND2 ASN A 33 -2.694 -10.467 0.023 1.00 0.00 N ATOM 0 H ASN A 33 0.111 -9.149 2.002 1.00 0.00 H new ATOM 0 HA ASN A 33 0.241 -9.291 -0.688 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.723 -7.546 0.867 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.987 -8.227 -0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.093 -11.346 0.351 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.803 -10.190 -0.952 1.00 0.00 H new ATOM 424 N TYR A 34 1.457 -7.209 -1.437 1.00 0.00 N ATOM 425 CA TYR A 34 2.011 -6.005 -2.035 1.00 0.00 C ATOM 426 C TYR A 34 1.104 -5.481 -3.150 1.00 0.00 C ATOM 427 O TYR A 34 0.579 -4.372 -3.060 1.00 0.00 O ATOM 428 CB TYR A 34 3.355 -6.414 -2.637 1.00 0.00 C ATOM 429 CG TYR A 34 4.236 -5.232 -3.053 1.00 0.00 C ATOM 430 CD1 TYR A 34 5.048 -4.616 -2.122 1.00 0.00 C ATOM 431 CD2 TYR A 34 4.218 -4.785 -4.359 1.00 0.00 C ATOM 432 CE1 TYR A 34 5.875 -3.504 -2.514 1.00 0.00 C ATOM 433 CE2 TYR A 34 5.045 -3.674 -4.750 1.00 0.00 C ATOM 434 CZ TYR A 34 5.833 -3.089 -3.808 1.00 0.00 C ATOM 435 OH TYR A 34 6.615 -2.039 -4.178 1.00 0.00 O ATOM 0 H TYR A 34 1.860 -8.081 -1.781 1.00 0.00 H new ATOM 0 HA TYR A 34 2.110 -5.216 -1.290 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.897 -7.020 -1.911 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.175 -7.044 -3.508 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.063 -4.968 -1.101 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.584 -5.269 -5.087 1.00 0.00 H new ATOM 0 HE1 TYR A 34 6.514 -3.011 -1.796 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.040 -3.313 -5.768 1.00 0.00 H new ATOM 0 HH TYR A 34 6.671 -2.001 -5.156 1.00 0.00 H new ATOM 444 N ASN A 35 0.947 -6.303 -4.178 1.00 0.00 N ATOM 445 CA ASN A 35 0.114 -5.935 -5.310 1.00 0.00 C ATOM 446 C ASN A 35 -1.189 -5.317 -4.799 1.00 0.00 C ATOM 447 O ASN A 35 -1.776 -4.463 -5.461 1.00 0.00 O ATOM 448 CB ASN A 35 -0.244 -7.163 -6.151 1.00 0.00 C ATOM 449 CG ASN A 35 -0.303 -6.809 -7.639 1.00 0.00 C ATOM 450 OD1 ASN A 35 -1.361 -6.628 -8.218 1.00 0.00 O ATOM 451 ND2 ASN A 35 0.889 -6.720 -8.221 1.00 0.00 N ATOM 0 H ASN A 35 1.383 -7.222 -4.250 1.00 0.00 H new ATOM 0 HA ASN A 35 0.671 -5.226 -5.923 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.495 -7.948 -5.989 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.207 -7.561 -5.829 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.957 -6.488 -9.212 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.736 -6.884 -7.677 1.00 0.00 H new ATOM 457 N ALA A 36 -1.603 -5.772 -3.626 1.00 0.00 N ATOM 458 CA ALA A 36 -2.825 -5.274 -3.019 1.00 0.00 C ATOM 459 C ALA A 36 -2.540 -3.938 -2.330 1.00 0.00 C ATOM 460 O ALA A 36 -3.168 -2.928 -2.642 1.00 0.00 O ATOM 461 CB ALA A 36 -3.378 -6.323 -2.050 1.00 0.00 C ATOM 0 H ALA A 36 -1.114 -6.481 -3.080 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.586 -5.097 -3.779 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.295 -5.950 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.591 -7.244 -2.593 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.642 -6.523 -1.272 1.00 0.00 H new ATOM 467 N ASN A 37 -1.592 -3.976 -1.405 1.00 0.00 N ATOM 468 CA ASN A 37 -1.215 -2.781 -0.669 1.00 0.00 C ATOM 469 C ASN A 37 -1.094 -1.606 -1.642 1.00 0.00 C ATOM 470 O ASN A 37 -1.710 -0.560 -1.438 1.00 0.00 O ATOM 471 CB ASN A 37 0.137 -2.963 0.023 1.00 0.00 C ATOM 472 CG ASN A 37 0.008 -3.870 1.248 1.00 0.00 C ATOM 473 OD1 ASN A 37 -1.033 -3.962 1.878 1.00 0.00 O ATOM 474 ND2 ASN A 37 1.121 -4.532 1.551 1.00 0.00 N ATOM 0 H ASN A 37 -1.073 -4.816 -1.148 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.981 -2.592 0.083 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.853 -3.392 -0.678 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.529 -1.992 0.325 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.137 -5.162 2.353 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.958 -4.409 0.982 1.00 0.00 H new ATOM 480 N LEU A 38 -0.297 -1.817 -2.679 1.00 0.00 N ATOM 481 CA LEU A 38 -0.088 -0.789 -3.684 1.00 0.00 C ATOM 482 C LEU A 38 -1.441 -0.222 -4.117 1.00 0.00 C ATOM 483 O LEU A 38 -1.740 0.944 -3.862 1.00 0.00 O ATOM 484 CB LEU A 38 0.750 -1.334 -4.842 1.00 0.00 C ATOM 485 CG LEU A 38 1.952 -0.484 -5.258 1.00 0.00 C ATOM 486 CD1 LEU A 38 2.627 -1.062 -6.505 1.00 0.00 C ATOM 487 CD2 LEU A 38 1.548 0.979 -5.452 1.00 0.00 C ATOM 0 H LEU A 38 0.212 -2.685 -2.845 1.00 0.00 H new ATOM 0 HA LEU A 38 0.486 0.039 -3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.109 -2.326 -4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.100 -1.457 -5.708 1.00 0.00 H new ATOM 0 HG LEU A 38 2.685 -0.512 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.478 -0.439 -6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.971 -2.075 -6.296 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.913 -1.084 -7.328 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.421 1.561 -5.747 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.787 1.046 -6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.148 1.373 -4.518 1.00 0.00 H new ATOM 498 N GLN A 39 -2.224 -1.073 -4.763 1.00 0.00 N ATOM 499 CA GLN A 39 -3.538 -0.672 -5.235 1.00 0.00 C ATOM 500 C GLN A 39 -4.266 0.131 -4.155 1.00 0.00 C ATOM 501 O GLN A 39 -4.730 1.242 -4.409 1.00 0.00 O ATOM 502 CB GLN A 39 -4.363 -1.888 -5.663 1.00 0.00 C ATOM 503 CG GLN A 39 -3.843 -2.465 -6.981 1.00 0.00 C ATOM 504 CD GLN A 39 -4.915 -3.315 -7.667 1.00 0.00 C ATOM 505 OE1 GLN A 39 -6.014 -3.494 -7.170 1.00 0.00 O ATOM 506 NE2 GLN A 39 -4.536 -3.823 -8.835 1.00 0.00 N ATOM 0 H GLN A 39 -1.973 -2.040 -4.971 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.409 -0.036 -6.111 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.322 -2.652 -4.886 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.409 -1.602 -5.774 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.538 -1.654 -7.642 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.958 -3.072 -6.792 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.600 -3.634 -9.194 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.181 -4.402 -9.373 1.00 0.00 H new ATOM 513 N ALA A 40 -4.344 -0.461 -2.973 1.00 0.00 N ATOM 514 CA ALA A 40 -5.008 0.185 -1.854 1.00 0.00 C ATOM 515 C ALA A 40 -4.418 1.583 -1.654 1.00 0.00 C ATOM 516 O ALA A 40 -5.152 2.569 -1.603 1.00 0.00 O ATOM 517 CB ALA A 40 -4.871 -0.688 -0.606 1.00 0.00 C ATOM 0 H ALA A 40 -3.958 -1.382 -2.766 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.073 0.302 -2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.369 -0.203 0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.331 -1.659 -0.789 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.815 -0.825 -0.372 1.00 0.00 H new ATOM 523 N LEU A 41 -3.099 1.624 -1.548 1.00 0.00 N ATOM 524 CA LEU A 41 -2.402 2.885 -1.357 1.00 0.00 C ATOM 525 C LEU A 41 -2.881 3.892 -2.404 1.00 0.00 C ATOM 526 O LEU A 41 -3.363 4.969 -2.059 1.00 0.00 O ATOM 527 CB LEU A 41 -0.887 2.667 -1.361 1.00 0.00 C ATOM 528 CG LEU A 41 -0.302 2.003 -0.113 1.00 0.00 C ATOM 529 CD1 LEU A 41 0.999 1.268 -0.442 1.00 0.00 C ATOM 530 CD2 LEU A 41 -0.115 3.023 1.012 1.00 0.00 C ATOM 0 H LEU A 41 -2.494 0.804 -1.591 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.637 3.305 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.630 2.057 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.401 3.633 -1.496 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.012 1.257 0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.394 0.805 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.803 0.498 -1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.728 1.977 -0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.302 2.526 1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.565 3.808 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.079 3.462 1.269 1.00 0.00 H new ATOM 541 N ILE A 42 -2.732 3.504 -3.662 1.00 0.00 N ATOM 542 CA ILE A 42 -3.143 4.360 -4.762 1.00 0.00 C ATOM 543 C ILE A 42 -4.608 4.761 -4.571 1.00 0.00 C ATOM 544 O ILE A 42 -4.997 5.881 -4.898 1.00 0.00 O ATOM 545 CB ILE A 42 -2.862 3.681 -6.104 1.00 0.00 C ATOM 546 CG1 ILE A 42 -1.359 3.496 -6.320 1.00 0.00 C ATOM 547 CG2 ILE A 42 -3.516 4.448 -7.255 1.00 0.00 C ATOM 548 CD1 ILE A 42 -1.084 2.431 -7.384 1.00 0.00 C ATOM 0 H ILE A 42 -2.333 2.609 -3.944 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.558 5.280 -4.768 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.310 2.687 -6.084 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.913 4.443 -6.624 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.886 3.208 -5.381 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -3.300 3.944 -8.197 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.595 4.485 -7.101 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.120 5.463 -7.288 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.008 2.320 -7.518 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.510 1.480 -7.065 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.537 2.734 -8.328 1.00 0.00 H new ATOM 559 N ALA A 43 -5.380 3.823 -4.042 1.00 0.00 N ATOM 560 CA ALA A 43 -6.793 4.064 -3.804 1.00 0.00 C ATOM 561 C ALA A 43 -6.950 5.018 -2.618 1.00 0.00 C ATOM 562 O ALA A 43 -7.973 5.688 -2.488 1.00 0.00 O ATOM 563 CB ALA A 43 -7.508 2.729 -3.577 1.00 0.00 C ATOM 0 H ALA A 43 -5.054 2.895 -3.772 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.253 4.537 -4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.568 2.910 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.391 2.099 -4.459 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.075 2.227 -2.712 1.00 0.00 H new ATOM 569 N THR A 44 -5.922 5.047 -1.782 1.00 0.00 N ATOM 570 CA THR A 44 -5.933 5.908 -0.612 1.00 0.00 C ATOM 571 C THR A 44 -4.896 7.023 -0.760 1.00 0.00 C ATOM 572 O THR A 44 -4.524 7.663 0.222 1.00 0.00 O ATOM 573 CB THR A 44 -5.711 5.031 0.622 1.00 0.00 C ATOM 574 OG1 THR A 44 -4.432 4.441 0.403 1.00 0.00 O ATOM 575 CG2 THR A 44 -6.668 3.838 0.672 1.00 0.00 C ATOM 0 H THR A 44 -5.076 4.488 -1.892 1.00 0.00 H new ATOM 0 HA THR A 44 -6.893 6.413 -0.501 1.00 0.00 H new ATOM 0 HB THR A 44 -5.834 5.633 1.522 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.529 3.656 -0.175 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.468 3.249 1.567 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.697 4.198 0.697 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.522 3.217 -0.212 1.00 0.00 H new ATOM 583 N ASP A 45 -4.456 7.219 -1.994 1.00 0.00 N ATOM 584 CA ASP A 45 -3.470 8.245 -2.283 1.00 0.00 C ATOM 585 C ASP A 45 -2.391 8.230 -1.197 1.00 0.00 C ATOM 586 O ASP A 45 -1.826 9.270 -0.864 1.00 0.00 O ATOM 587 CB ASP A 45 -4.107 9.636 -2.296 1.00 0.00 C ATOM 588 CG ASP A 45 -3.350 10.687 -3.111 1.00 0.00 C ATOM 589 OD1 ASP A 45 -2.259 11.085 -2.649 1.00 0.00 O ATOM 590 OD2 ASP A 45 -3.880 11.069 -4.177 1.00 0.00 O ATOM 0 H ASP A 45 -4.765 6.684 -2.806 1.00 0.00 H new ATOM 0 HA ASP A 45 -3.044 8.035 -3.264 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.119 9.552 -2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.194 9.989 -1.268 1.00 0.00 H new ATOM 594 N GLY A 46 -2.140 7.039 -0.675 1.00 0.00 N ATOM 595 CA GLY A 46 -1.141 6.874 0.368 1.00 0.00 C ATOM 596 C GLY A 46 -1.723 7.203 1.743 1.00 0.00 C ATOM 597 O GLY A 46 -1.812 8.369 2.121 1.00 0.00 O ATOM 0 H GLY A 46 -2.611 6.178 -0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.770 5.849 0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.289 7.522 0.166 1.00 0.00 H new ATOM 601 N ASP A 47 -2.106 6.153 2.455 1.00 0.00 N ATOM 602 CA ASP A 47 -2.678 6.314 3.781 1.00 0.00 C ATOM 603 C ASP A 47 -2.824 4.941 4.440 1.00 0.00 C ATOM 604 O ASP A 47 -3.889 4.329 4.377 1.00 0.00 O ATOM 605 CB ASP A 47 -4.066 6.954 3.707 1.00 0.00 C ATOM 606 CG ASP A 47 -4.596 7.500 5.035 1.00 0.00 C ATOM 607 OD1 ASP A 47 -3.807 7.503 6.004 1.00 0.00 O ATOM 608 OD2 ASP A 47 -5.780 7.903 5.049 1.00 0.00 O ATOM 0 H ASP A 47 -2.031 5.186 2.138 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.014 6.957 4.359 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.037 7.768 2.982 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.771 6.215 3.328 1.00 0.00 H new ATOM 612 N THR A 48 -1.739 4.498 5.057 1.00 0.00 N ATOM 613 CA THR A 48 -1.732 3.209 5.726 1.00 0.00 C ATOM 614 C THR A 48 -3.067 2.970 6.435 1.00 0.00 C ATOM 615 O THR A 48 -3.706 1.939 6.232 1.00 0.00 O ATOM 616 CB THR A 48 -0.528 3.172 6.670 1.00 0.00 C ATOM 617 OG1 THR A 48 -0.470 4.489 7.211 1.00 0.00 O ATOM 618 CG2 THR A 48 0.797 3.017 5.922 1.00 0.00 C ATOM 0 H THR A 48 -0.858 5.009 5.108 1.00 0.00 H new ATOM 0 HA THR A 48 -1.628 2.393 5.011 1.00 0.00 H new ATOM 0 HB THR A 48 -0.645 2.349 7.375 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.282 4.553 7.836 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.619 2.996 6.638 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.787 2.087 5.354 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.931 3.857 5.241 1.00 0.00 H new ATOM 626 N ASN A 49 -3.448 3.941 7.253 1.00 0.00 N ATOM 627 CA ASN A 49 -4.695 3.848 7.993 1.00 0.00 C ATOM 628 C ASN A 49 -5.810 3.389 7.051 1.00 0.00 C ATOM 629 O ASN A 49 -6.368 2.307 7.226 1.00 0.00 O ATOM 630 CB ASN A 49 -5.094 5.208 8.571 1.00 0.00 C ATOM 631 CG ASN A 49 -5.129 5.166 10.100 1.00 0.00 C ATOM 632 OD1 ASN A 49 -4.326 4.513 10.747 1.00 0.00 O ATOM 633 ND2 ASN A 49 -6.100 5.897 10.639 1.00 0.00 N ATOM 0 H ASN A 49 -2.915 4.795 7.419 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.552 3.137 8.807 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.387 5.969 8.241 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.073 5.496 8.189 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -6.207 5.935 11.653 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -6.738 6.420 10.039 1.00 0.00 H new ATOM 639 N ALA A 50 -6.100 4.235 6.074 1.00 0.00 N ATOM 640 CA ALA A 50 -7.138 3.929 5.104 1.00 0.00 C ATOM 641 C ALA A 50 -6.856 2.563 4.474 1.00 0.00 C ATOM 642 O ALA A 50 -7.734 1.705 4.425 1.00 0.00 O ATOM 643 CB ALA A 50 -7.209 5.047 4.063 1.00 0.00 C ATOM 0 H ALA A 50 -5.635 5.132 5.933 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.112 3.873 5.590 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -7.987 4.818 3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.441 5.990 4.557 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.249 5.131 3.553 1.00 0.00 H new ATOM 649 N ALA A 51 -5.625 2.405 4.008 1.00 0.00 N ATOM 650 CA ALA A 51 -5.216 1.158 3.384 1.00 0.00 C ATOM 651 C ALA A 51 -5.628 -0.013 4.277 1.00 0.00 C ATOM 652 O ALA A 51 -6.306 -0.934 3.825 1.00 0.00 O ATOM 653 CB ALA A 51 -3.710 1.190 3.120 1.00 0.00 C ATOM 0 H ALA A 51 -4.898 3.120 4.050 1.00 0.00 H new ATOM 0 HA ALA A 51 -5.712 1.028 2.422 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.403 0.255 2.652 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.474 2.022 2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.178 1.316 4.063 1.00 0.00 H new ATOM 659 N ILE A 52 -5.199 0.059 5.528 1.00 0.00 N ATOM 660 CA ILE A 52 -5.515 -0.985 6.489 1.00 0.00 C ATOM 661 C ILE A 52 -7.029 -1.195 6.527 1.00 0.00 C ATOM 662 O ILE A 52 -7.516 -2.288 6.236 1.00 0.00 O ATOM 663 CB ILE A 52 -4.905 -0.658 7.853 1.00 0.00 C ATOM 664 CG1 ILE A 52 -3.376 -0.667 7.787 1.00 0.00 C ATOM 665 CG2 ILE A 52 -5.436 -1.605 8.932 1.00 0.00 C ATOM 666 CD1 ILE A 52 -2.784 0.446 8.654 1.00 0.00 C ATOM 0 H ILE A 52 -4.635 0.824 5.899 1.00 0.00 H new ATOM 0 HA ILE A 52 -5.069 -1.932 6.184 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.210 0.351 8.130 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.000 -1.633 8.122 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.052 -0.540 6.754 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.987 -1.351 9.892 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.519 -1.507 9.001 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -5.181 -2.632 8.672 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.696 0.418 8.590 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.143 1.413 8.301 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.090 0.302 9.690 1.00 0.00 H new ATOM 677 N TYR A 53 -7.734 -0.133 6.889 1.00 0.00 N ATOM 678 CA TYR A 53 -9.184 -0.188 6.970 1.00 0.00 C ATOM 679 C TYR A 53 -9.773 -0.899 5.750 1.00 0.00 C ATOM 680 O TYR A 53 -10.575 -1.820 5.891 1.00 0.00 O ATOM 681 CB TYR A 53 -9.662 1.266 6.977 1.00 0.00 C ATOM 682 CG TYR A 53 -11.170 1.424 7.175 1.00 0.00 C ATOM 683 CD1 TYR A 53 -11.791 0.826 8.253 1.00 0.00 C ATOM 684 CD2 TYR A 53 -11.909 2.166 6.276 1.00 0.00 C ATOM 685 CE1 TYR A 53 -13.211 0.975 8.438 1.00 0.00 C ATOM 686 CE2 TYR A 53 -13.330 2.315 6.463 1.00 0.00 C ATOM 687 CZ TYR A 53 -13.911 1.711 7.535 1.00 0.00 C ATOM 688 OH TYR A 53 -15.251 1.853 7.711 1.00 0.00 O ATOM 0 H TYR A 53 -7.328 0.771 7.130 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.499 -0.736 7.858 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -9.143 1.804 7.770 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -9.378 1.735 6.035 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -11.212 0.247 8.957 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -11.423 2.635 5.433 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -13.709 0.512 9.277 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -13.921 2.893 5.768 1.00 0.00 H new ATOM 0 HH TYR A 53 -15.619 2.405 6.990 1.00 0.00 H new ATOM 697 N LYS A 54 -9.353 -0.443 4.578 1.00 0.00 N ATOM 698 CA LYS A 54 -9.830 -1.024 3.335 1.00 0.00 C ATOM 699 C LYS A 54 -9.495 -2.517 3.312 1.00 0.00 C ATOM 700 O LYS A 54 -10.386 -3.355 3.181 1.00 0.00 O ATOM 701 CB LYS A 54 -9.277 -0.251 2.135 1.00 0.00 C ATOM 702 CG LYS A 54 -10.215 0.891 1.739 1.00 0.00 C ATOM 703 CD LYS A 54 -9.425 2.093 1.216 1.00 0.00 C ATOM 704 CE LYS A 54 -10.361 3.151 0.631 1.00 0.00 C ATOM 705 NZ LYS A 54 -10.979 3.951 1.712 1.00 0.00 N ATOM 0 H LYS A 54 -8.688 0.322 4.464 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.915 -0.940 3.267 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.293 0.150 2.378 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.146 -0.928 1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.910 0.547 0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.813 1.191 2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.839 2.528 2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.719 1.765 0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.805 3.805 -0.041 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.138 2.669 0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.612 4.665 1.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.526 3.325 2.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.235 4.426 2.262 1.00 0.00 H new ATOM 715 N LEU A 55 -8.208 -2.803 3.442 1.00 0.00 N ATOM 716 CA LEU A 55 -7.744 -4.179 3.440 1.00 0.00 C ATOM 717 C LEU A 55 -8.570 -4.994 4.436 1.00 0.00 C ATOM 718 O LEU A 55 -9.263 -5.936 4.052 1.00 0.00 O ATOM 719 CB LEU A 55 -6.236 -4.238 3.697 1.00 0.00 C ATOM 720 CG LEU A 55 -5.350 -3.571 2.643 1.00 0.00 C ATOM 721 CD1 LEU A 55 -3.951 -3.296 3.198 1.00 0.00 C ATOM 722 CD2 LEU A 55 -5.306 -4.401 1.358 1.00 0.00 C ATOM 0 H LEU A 55 -7.472 -2.105 3.549 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.894 -4.629 2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.033 -3.772 4.661 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.942 -5.284 3.781 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.789 -2.607 2.387 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.341 -2.822 2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.026 -2.635 4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.488 -4.236 3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.669 -3.904 0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -4.904 -5.390 1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.314 -4.501 0.955 1.00 0.00 H new ATOM 733 N LYS A 56 -8.468 -4.603 5.698 1.00 0.00 N ATOM 734 CA LYS A 56 -9.197 -5.285 6.755 1.00 0.00 C ATOM 735 C LYS A 56 -10.634 -5.542 6.293 1.00 0.00 C ATOM 736 O LYS A 56 -11.060 -6.691 6.189 1.00 0.00 O ATOM 737 CB LYS A 56 -9.103 -4.501 8.065 1.00 0.00 C ATOM 738 CG LYS A 56 -7.711 -4.634 8.685 1.00 0.00 C ATOM 739 CD LYS A 56 -7.772 -5.393 10.012 1.00 0.00 C ATOM 740 CE LYS A 56 -7.778 -4.425 11.197 1.00 0.00 C ATOM 741 NZ LYS A 56 -9.089 -3.747 11.306 1.00 0.00 N ATOM 0 H LYS A 56 -7.892 -3.823 6.013 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.748 -6.257 6.961 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -9.324 -3.450 7.880 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.854 -4.866 8.766 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -7.049 -5.156 7.994 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -7.285 -3.644 8.848 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.668 -6.013 10.040 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.917 -6.065 10.091 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.565 -4.967 12.118 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -6.988 -3.684 11.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -9.076 -3.094 12.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.278 -3.214 10.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.836 -4.457 11.446 1.00 0.00 H new ATOM 751 N SER A 57 -11.339 -4.452 6.029 1.00 0.00 N ATOM 752 CA SER A 57 -12.719 -4.545 5.582 1.00 0.00 C ATOM 753 C SER A 57 -12.851 -5.635 4.516 1.00 0.00 C ATOM 754 O SER A 57 -13.590 -6.601 4.700 1.00 0.00 O ATOM 755 CB SER A 57 -13.211 -3.204 5.033 1.00 0.00 C ATOM 756 OG SER A 57 -13.450 -2.258 6.071 1.00 0.00 O ATOM 0 H SER A 57 -10.981 -3.501 6.116 1.00 0.00 H new ATOM 0 HA SER A 57 -13.340 -4.806 6.439 1.00 0.00 H new ATOM 0 HB2 SER A 57 -12.472 -2.803 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 57 -14.129 -3.359 4.466 1.00 0.00 H new ATOM 0 HG SER A 57 -12.607 -1.822 6.317 1.00 0.00 H new