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 -75:sc= 0.438 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -145:sc= -11.7! (180deg=-14.2!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.247 K(o=-0.25,f=-2.2!) USER MOD Single : A 29 MET CE :methyl -118:sc= -1.18 (180deg=-4.76!) USER MOD Single : A 33 ASN : amide:sc=-0.000423 X(o=-0.00042,f=-0.27) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.311 USER MOD Single : A 35 ASN : amide:sc= -0.0437 X(o=-0.044,f=-0.36) USER MOD Single : A 37 ASN : amide:sc= -3.61! C(o=-3.6!,f=-7.7!) USER MOD Single : A 39 GLN : amide:sc= -0.887 K(o=-0.89,f=-2.1!) USER MOD Single : A 44 THR OG1 : rot -19:sc= 0.564 USER MOD Single : A 48 THR OG1 : rot 100:sc= -0.19 USER MOD Single : A 49 ASN : amide:sc= -0.465 K(o=-0.47,f=-3.3!) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N PRO A 15 4.535 4.615 -8.473 1.00 0.00 N ATOM 153 CA PRO A 15 3.658 4.352 -7.345 1.00 0.00 C ATOM 154 C PRO A 15 4.449 3.829 -6.144 1.00 0.00 C ATOM 155 O PRO A 15 4.561 4.508 -5.125 1.00 0.00 O ATOM 156 CB PRO A 15 2.637 3.353 -7.864 1.00 0.00 C ATOM 157 CG PRO A 15 3.250 2.741 -9.113 1.00 0.00 C ATOM 158 CD PRO A 15 4.433 3.604 -9.521 1.00 0.00 C ATOM 0 HA PRO A 15 3.164 5.252 -6.979 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.425 2.587 -7.118 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.692 3.844 -8.094 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.573 1.718 -8.918 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.515 2.696 -9.917 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.347 3.014 -9.592 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.271 4.061 -10.497 1.00 0.00 H new ATOM 163 N GLU A 16 4.979 2.625 -6.305 1.00 0.00 N ATOM 164 CA GLU A 16 5.756 2.001 -5.248 1.00 0.00 C ATOM 165 C GLU A 16 6.667 3.034 -4.580 1.00 0.00 C ATOM 166 O GLU A 16 6.608 3.226 -3.367 1.00 0.00 O ATOM 167 CB GLU A 16 6.568 0.822 -5.786 1.00 0.00 C ATOM 168 CG GLU A 16 7.340 0.129 -4.661 1.00 0.00 C ATOM 169 CD GLU A 16 8.672 0.833 -4.397 1.00 0.00 C ATOM 170 OE1 GLU A 16 9.129 1.548 -5.314 1.00 0.00 O ATOM 171 OE2 GLU A 16 9.203 0.640 -3.281 1.00 0.00 O ATOM 0 H GLU A 16 4.885 2.065 -7.152 1.00 0.00 H new ATOM 0 HA GLU A 16 5.067 1.612 -4.498 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.902 0.107 -6.269 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.265 1.173 -6.547 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.740 0.126 -3.751 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.521 -0.912 -4.927 1.00 0.00 H new ATOM 176 N VAL A 17 7.487 3.672 -5.402 1.00 0.00 N ATOM 177 CA VAL A 17 8.409 4.680 -4.906 1.00 0.00 C ATOM 178 C VAL A 17 7.626 5.749 -4.141 1.00 0.00 C ATOM 179 O VAL A 17 8.086 6.244 -3.114 1.00 0.00 O ATOM 180 CB VAL A 17 9.229 5.254 -6.064 1.00 0.00 C ATOM 181 CG1 VAL A 17 10.015 6.489 -5.619 1.00 0.00 C ATOM 182 CG2 VAL A 17 10.161 4.193 -6.654 1.00 0.00 C ATOM 0 H VAL A 17 7.532 3.511 -6.408 1.00 0.00 H new ATOM 0 HA VAL A 17 9.120 4.237 -4.209 1.00 0.00 H new ATOM 0 HB VAL A 17 8.535 5.563 -6.846 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.589 6.877 -6.460 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.322 7.254 -5.268 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.694 6.216 -4.811 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.732 4.626 -7.475 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.845 3.840 -5.882 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.570 3.356 -7.025 1.00 0.00 H new ATOM 192 N ARG A 18 6.455 6.072 -4.671 1.00 0.00 N ATOM 193 CA ARG A 18 5.603 7.073 -4.052 1.00 0.00 C ATOM 194 C ARG A 18 5.152 6.603 -2.667 1.00 0.00 C ATOM 195 O ARG A 18 5.362 7.296 -1.674 1.00 0.00 O ATOM 196 CB ARG A 18 4.371 7.358 -4.913 1.00 0.00 C ATOM 197 CG ARG A 18 4.446 8.755 -5.532 1.00 0.00 C ATOM 198 CD ARG A 18 4.132 9.833 -4.493 1.00 0.00 C ATOM 199 NE ARG A 18 5.348 10.623 -4.199 1.00 0.00 N ATOM 200 CZ ARG A 18 5.468 11.458 -3.158 1.00 0.00 C ATOM 201 NH1 ARG A 18 4.447 11.617 -2.306 1.00 0.00 N ATOM 202 NH2 ARG A 18 6.610 12.135 -2.969 1.00 0.00 N ATOM 0 H ARG A 18 6.076 5.658 -5.523 1.00 0.00 H new ATOM 0 HA ARG A 18 6.185 7.990 -3.957 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.294 6.610 -5.702 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.470 7.274 -4.305 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.441 8.921 -5.944 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.742 8.828 -6.361 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.344 10.488 -4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.759 9.371 -3.579 1.00 0.00 H new ATOM 0 HE ARG A 18 6.145 10.526 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.578 11.102 -2.450 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.538 12.253 -1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.388 12.014 -3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.701 12.771 -2.176 1.00 0.00 H new ATOM 213 N PHE A 19 4.542 5.427 -2.648 1.00 0.00 N ATOM 214 CA PHE A 19 4.060 4.855 -1.402 1.00 0.00 C ATOM 215 C PHE A 19 4.865 3.612 -1.020 1.00 0.00 C ATOM 216 O PHE A 19 4.297 2.545 -0.793 1.00 0.00 O ATOM 217 CB PHE A 19 2.601 4.453 -1.630 1.00 0.00 C ATOM 218 CG PHE A 19 1.777 5.497 -2.386 1.00 0.00 C ATOM 219 CD1 PHE A 19 1.471 6.682 -1.792 1.00 0.00 C ATOM 220 CD2 PHE A 19 1.353 5.241 -3.652 1.00 0.00 C ATOM 221 CE1 PHE A 19 0.706 7.651 -2.494 1.00 0.00 C ATOM 222 CE2 PHE A 19 0.589 6.211 -4.354 1.00 0.00 C ATOM 223 CZ PHE A 19 0.282 7.396 -3.760 1.00 0.00 C ATOM 0 H PHE A 19 4.371 4.855 -3.475 1.00 0.00 H new ATOM 0 HA PHE A 19 4.162 5.582 -0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.576 3.515 -2.184 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.132 4.265 -0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.810 6.886 -0.787 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.597 4.301 -4.124 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.461 8.591 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.252 6.008 -5.360 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.298 8.134 -4.294 1.00 0.00 H new ATOM 232 N SER A 20 6.177 3.791 -0.963 1.00 0.00 N ATOM 233 CA SER A 20 7.067 2.697 -0.613 1.00 0.00 C ATOM 234 C SER A 20 7.251 2.637 0.904 1.00 0.00 C ATOM 235 O SER A 20 7.050 1.590 1.517 1.00 0.00 O ATOM 236 CB SER A 20 8.423 2.847 -1.306 1.00 0.00 C ATOM 237 OG SER A 20 8.836 4.208 -1.382 1.00 0.00 O ATOM 0 H SER A 20 6.645 4.677 -1.153 1.00 0.00 H new ATOM 0 HA SER A 20 6.615 1.766 -0.955 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.173 2.270 -0.764 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.365 2.429 -2.311 1.00 0.00 H new ATOM 0 HG SER A 20 8.321 4.668 -2.077 1.00 0.00 H new ATOM 242 N LYS A 21 7.631 3.774 1.468 1.00 0.00 N ATOM 243 CA LYS A 21 7.844 3.865 2.902 1.00 0.00 C ATOM 244 C LYS A 21 6.677 3.194 3.630 1.00 0.00 C ATOM 245 O LYS A 21 6.839 2.695 4.742 1.00 0.00 O ATOM 246 CB LYS A 21 8.077 5.318 3.320 1.00 0.00 C ATOM 247 CG LYS A 21 9.572 5.626 3.423 1.00 0.00 C ATOM 248 CD LYS A 21 9.808 6.959 4.137 1.00 0.00 C ATOM 249 CE LYS A 21 9.657 8.134 3.168 1.00 0.00 C ATOM 250 NZ LYS A 21 10.252 9.360 3.745 1.00 0.00 N ATOM 0 H LYS A 21 7.797 4.641 0.957 1.00 0.00 H new ATOM 0 HA LYS A 21 8.749 3.328 3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.613 5.987 2.595 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.596 5.505 4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.076 4.825 3.964 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.010 5.661 2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.099 7.066 4.958 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.806 6.970 4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.143 7.897 2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.602 8.302 2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.141 10.148 3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.770 9.593 4.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.263 9.202 3.929 1.00 0.00 H new ATOM 260 N GLU A 22 5.526 3.207 2.973 1.00 0.00 N ATOM 261 CA GLU A 22 4.332 2.607 3.543 1.00 0.00 C ATOM 262 C GLU A 22 4.354 1.090 3.344 1.00 0.00 C ATOM 263 O GLU A 22 4.224 0.332 4.305 1.00 0.00 O ATOM 264 CB GLU A 22 3.068 3.221 2.940 1.00 0.00 C ATOM 265 CG GLU A 22 2.941 4.698 3.322 1.00 0.00 C ATOM 266 CD GLU A 22 3.447 5.601 2.196 1.00 0.00 C ATOM 267 OE1 GLU A 22 2.733 5.689 1.174 1.00 0.00 O ATOM 268 OE2 GLU A 22 4.537 6.184 2.383 1.00 0.00 O ATOM 0 H GLU A 22 5.395 3.624 2.051 1.00 0.00 H new ATOM 0 HA GLU A 22 4.321 2.813 4.613 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.094 3.123 1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.192 2.675 3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.899 4.932 3.541 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.509 4.892 4.232 1.00 0.00 H new ATOM 273 N MET A 23 4.517 0.693 2.091 1.00 0.00 N ATOM 274 CA MET A 23 4.556 -0.720 1.753 1.00 0.00 C ATOM 275 C MET A 23 5.490 -1.483 2.695 1.00 0.00 C ATOM 276 O MET A 23 5.294 -2.673 2.939 1.00 0.00 O ATOM 277 CB MET A 23 5.038 -0.887 0.310 1.00 0.00 C ATOM 278 CG MET A 23 3.922 -0.557 -0.683 1.00 0.00 C ATOM 279 SD MET A 23 2.529 -1.640 -0.418 1.00 0.00 S ATOM 280 CE MET A 23 2.890 -2.908 -1.623 1.00 0.00 C ATOM 0 H MET A 23 4.624 1.325 1.297 1.00 0.00 H new ATOM 0 HA MET A 23 3.551 -1.128 1.859 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.893 -0.235 0.131 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.379 -1.910 0.153 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.613 0.482 -0.564 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.288 -0.666 -1.704 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.958 -3.283 -2.047 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.508 -2.490 -2.418 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.424 -3.727 -1.141 1.00 0.00 H new ATOM 288 N GLU A 24 6.485 -0.768 3.199 1.00 0.00 N ATOM 289 CA GLU A 24 7.449 -1.362 4.108 1.00 0.00 C ATOM 290 C GLU A 24 6.853 -1.478 5.512 1.00 0.00 C ATOM 291 O GLU A 24 7.080 -2.468 6.207 1.00 0.00 O ATOM 292 CB GLU A 24 8.751 -0.559 4.129 1.00 0.00 C ATOM 293 CG GLU A 24 9.814 -1.214 3.244 1.00 0.00 C ATOM 294 CD GLU A 24 11.177 -1.219 3.937 1.00 0.00 C ATOM 295 OE1 GLU A 24 11.666 -0.109 4.237 1.00 0.00 O ATOM 296 OE2 GLU A 24 11.700 -2.334 4.151 1.00 0.00 O ATOM 0 H GLU A 24 6.644 0.219 2.994 1.00 0.00 H new ATOM 0 HA GLU A 24 7.685 -2.364 3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.561 0.457 3.784 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.120 -0.484 5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.518 -2.236 3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.885 -0.678 2.298 1.00 0.00 H new ATOM 301 N CYS A 25 6.102 -0.453 5.888 1.00 0.00 N ATOM 302 CA CYS A 25 5.471 -0.427 7.197 1.00 0.00 C ATOM 303 C CYS A 25 4.409 -1.528 7.240 1.00 0.00 C ATOM 304 O CYS A 25 4.298 -2.249 8.231 1.00 0.00 O ATOM 305 CB CYS A 25 4.880 0.948 7.512 1.00 0.00 C ATOM 306 SG CYS A 25 5.350 1.458 9.206 1.00 0.00 S ATOM 0 H CYS A 25 5.916 0.366 5.309 1.00 0.00 H new ATOM 0 HA CYS A 25 6.218 -0.614 7.968 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.239 1.681 6.790 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.794 0.916 7.421 1.00 0.00 H new ATOM 0 HG CYS A 25 4.845 2.628 9.463 1.00 0.00 H new ATOM 311 N LEU A 26 3.656 -1.623 6.154 1.00 0.00 N ATOM 312 CA LEU A 26 2.607 -2.624 6.056 1.00 0.00 C ATOM 313 C LEU A 26 3.211 -4.013 6.275 1.00 0.00 C ATOM 314 O LEU A 26 2.859 -4.702 7.231 1.00 0.00 O ATOM 315 CB LEU A 26 1.854 -2.483 4.731 1.00 0.00 C ATOM 316 CG LEU A 26 0.919 -1.277 4.617 1.00 0.00 C ATOM 317 CD1 LEU A 26 0.684 -0.904 3.152 1.00 0.00 C ATOM 318 CD2 LEU A 26 -0.393 -1.529 5.363 1.00 0.00 C ATOM 0 H LEU A 26 3.751 -1.023 5.334 1.00 0.00 H new ATOM 0 HA LEU A 26 1.862 -2.473 6.837 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.585 -2.429 3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.269 -3.388 4.570 1.00 0.00 H new ATOM 0 HG LEU A 26 1.401 -0.423 5.093 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.016 -0.044 3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.636 -0.654 2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.232 -1.747 2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.040 -0.657 5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.892 -2.400 4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.183 -1.710 6.417 1.00 0.00 H new ATOM 329 N GLN A 27 4.110 -4.381 5.374 1.00 0.00 N ATOM 330 CA GLN A 27 4.766 -5.675 5.457 1.00 0.00 C ATOM 331 C GLN A 27 5.074 -6.021 6.915 1.00 0.00 C ATOM 332 O GLN A 27 4.774 -7.122 7.372 1.00 0.00 O ATOM 333 CB GLN A 27 6.037 -5.701 4.607 1.00 0.00 C ATOM 334 CG GLN A 27 5.938 -6.756 3.504 1.00 0.00 C ATOM 335 CD GLN A 27 6.744 -8.006 3.867 1.00 0.00 C ATOM 336 OE1 GLN A 27 7.257 -8.148 4.965 1.00 0.00 O ATOM 337 NE2 GLN A 27 6.827 -8.900 2.886 1.00 0.00 N ATOM 0 H GLN A 27 4.400 -3.806 4.583 1.00 0.00 H new ATOM 0 HA GLN A 27 4.088 -6.430 5.060 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.201 -4.719 4.162 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.898 -5.912 5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.894 -7.025 3.346 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.306 -6.342 2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.374 -8.718 1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.344 -9.768 3.029 1.00 0.00 H new ATOM 344 N ALA A 28 5.671 -5.060 7.605 1.00 0.00 N ATOM 345 CA ALA A 28 6.023 -5.249 9.002 1.00 0.00 C ATOM 346 C ALA A 28 4.817 -5.812 9.755 1.00 0.00 C ATOM 347 O ALA A 28 4.918 -6.849 10.409 1.00 0.00 O ATOM 348 CB ALA A 28 6.512 -3.924 9.589 1.00 0.00 C ATOM 0 H ALA A 28 5.920 -4.148 7.222 1.00 0.00 H new ATOM 0 HA ALA A 28 6.837 -5.968 9.100 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.776 -4.066 10.637 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.388 -3.583 9.037 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.721 -3.178 9.512 1.00 0.00 H new ATOM 354 N MET A 29 3.704 -5.102 9.641 1.00 0.00 N ATOM 355 CA MET A 29 2.480 -5.518 10.304 1.00 0.00 C ATOM 356 C MET A 29 2.107 -6.951 9.919 1.00 0.00 C ATOM 357 O MET A 29 1.510 -7.675 10.713 1.00 0.00 O ATOM 358 CB MET A 29 1.342 -4.572 9.915 1.00 0.00 C ATOM 359 CG MET A 29 1.466 -3.235 10.648 1.00 0.00 C ATOM 360 SD MET A 29 -0.113 -2.402 10.669 1.00 0.00 S ATOM 361 CE MET A 29 0.000 -1.485 9.142 1.00 0.00 C ATOM 0 H MET A 29 3.624 -4.241 9.099 1.00 0.00 H new ATOM 0 HA MET A 29 2.642 -5.482 11.381 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.357 -4.403 8.838 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.383 -5.033 10.152 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.813 -3.401 11.668 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.210 -2.609 10.156 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.042 -0.417 9.355 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.942 -1.719 8.646 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.831 -1.758 8.491 1.00 0.00 H new ATOM 369 N GLY A 30 2.476 -7.317 8.699 1.00 0.00 N ATOM 370 CA GLY A 30 2.188 -8.651 8.199 1.00 0.00 C ATOM 371 C GLY A 30 1.525 -8.588 6.822 1.00 0.00 C ATOM 372 O GLY A 30 1.392 -9.607 6.145 1.00 0.00 O ATOM 0 H GLY A 30 2.971 -6.713 8.043 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.111 -9.227 8.136 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.534 -9.172 8.898 1.00 0.00 H new ATOM 376 N PHE A 31 1.125 -7.381 6.447 1.00 0.00 N ATOM 377 CA PHE A 31 0.480 -7.172 5.162 1.00 0.00 C ATOM 378 C PHE A 31 1.469 -7.372 4.012 1.00 0.00 C ATOM 379 O PHE A 31 1.972 -6.403 3.445 1.00 0.00 O ATOM 380 CB PHE A 31 -0.021 -5.726 5.142 1.00 0.00 C ATOM 381 CG PHE A 31 -1.289 -5.496 5.968 1.00 0.00 C ATOM 382 CD1 PHE A 31 -2.444 -6.130 5.631 1.00 0.00 C ATOM 383 CD2 PHE A 31 -1.260 -4.658 7.038 1.00 0.00 C ATOM 384 CE1 PHE A 31 -3.620 -5.916 6.397 1.00 0.00 C ATOM 385 CE2 PHE A 31 -2.437 -4.444 7.804 1.00 0.00 C ATOM 386 CZ PHE A 31 -3.591 -5.077 7.466 1.00 0.00 C ATOM 0 H PHE A 31 1.235 -6.538 7.011 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.333 -7.886 5.034 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.768 -5.074 5.517 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.214 -5.433 4.110 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.467 -6.796 4.781 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.342 -4.155 7.306 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.537 -6.420 6.130 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.415 -3.779 8.654 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.486 -4.913 8.047 1.00 0.00 H new ATOM 395 N VAL A 32 1.720 -8.636 3.702 1.00 0.00 N ATOM 396 CA VAL A 32 2.640 -8.975 2.630 1.00 0.00 C ATOM 397 C VAL A 32 1.976 -8.685 1.283 1.00 0.00 C ATOM 398 O VAL A 32 2.658 -8.402 0.298 1.00 0.00 O ATOM 399 CB VAL A 32 3.095 -10.429 2.772 1.00 0.00 C ATOM 400 CG1 VAL A 32 3.737 -10.672 4.138 1.00 0.00 C ATOM 401 CG2 VAL A 32 1.931 -11.393 2.534 1.00 0.00 C ATOM 0 H VAL A 32 1.302 -9.437 4.175 1.00 0.00 H new ATOM 0 HA VAL A 32 3.538 -8.360 2.688 1.00 0.00 H new ATOM 0 HB VAL A 32 3.850 -10.620 2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.051 -11.713 4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.604 -10.022 4.253 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.014 -10.454 4.924 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.281 -12.420 2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.144 -11.200 3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.537 -11.247 1.528 1.00 0.00 H new ATOM 411 N ASN A 33 0.653 -8.765 1.281 1.00 0.00 N ATOM 412 CA ASN A 33 -0.111 -8.514 0.071 1.00 0.00 C ATOM 413 C ASN A 33 0.330 -7.181 -0.538 1.00 0.00 C ATOM 414 O ASN A 33 -0.191 -6.128 -0.176 1.00 0.00 O ATOM 415 CB ASN A 33 -1.607 -8.425 0.373 1.00 0.00 C ATOM 416 CG ASN A 33 -2.158 -9.780 0.823 1.00 0.00 C ATOM 417 OD1 ASN A 33 -1.882 -10.816 0.240 1.00 0.00 O ATOM 418 ND2 ASN A 33 -2.950 -9.714 1.889 1.00 0.00 N ATOM 0 H ASN A 33 0.091 -9.000 2.099 1.00 0.00 H new ATOM 0 HA ASN A 33 0.068 -9.339 -0.619 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.781 -7.681 1.151 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.141 -8.088 -0.515 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.368 -10.564 2.267 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.139 -8.813 2.329 1.00 0.00 H new ATOM 424 N TYR A 34 1.284 -7.271 -1.453 1.00 0.00 N ATOM 425 CA TYR A 34 1.800 -6.086 -2.115 1.00 0.00 C ATOM 426 C TYR A 34 0.804 -5.558 -3.149 1.00 0.00 C ATOM 427 O TYR A 34 0.263 -4.464 -2.994 1.00 0.00 O ATOM 428 CB TYR A 34 3.077 -6.525 -2.833 1.00 0.00 C ATOM 429 CG TYR A 34 3.793 -5.397 -3.577 1.00 0.00 C ATOM 430 CD1 TYR A 34 4.673 -4.575 -2.903 1.00 0.00 C ATOM 431 CD2 TYR A 34 3.559 -5.200 -4.922 1.00 0.00 C ATOM 432 CE1 TYR A 34 5.348 -3.513 -3.603 1.00 0.00 C ATOM 433 CE2 TYR A 34 4.232 -4.137 -5.623 1.00 0.00 C ATOM 434 CZ TYR A 34 5.094 -3.347 -4.929 1.00 0.00 C ATOM 435 OH TYR A 34 5.730 -2.343 -5.591 1.00 0.00 O ATOM 0 H TYR A 34 1.713 -8.147 -1.751 1.00 0.00 H new ATOM 0 HA TYR A 34 1.980 -5.291 -1.392 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.762 -6.956 -2.103 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.829 -7.314 -3.543 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.856 -4.728 -1.850 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.871 -5.843 -5.450 1.00 0.00 H new ATOM 0 HE1 TYR A 34 6.040 -2.863 -3.087 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.056 -3.971 -6.676 1.00 0.00 H new ATOM 0 HH TYR A 34 5.453 -2.344 -6.531 1.00 0.00 H new ATOM 444 N ASN A 35 0.591 -6.360 -4.182 1.00 0.00 N ATOM 445 CA ASN A 35 -0.331 -5.988 -5.242 1.00 0.00 C ATOM 446 C ASN A 35 -1.590 -5.377 -4.624 1.00 0.00 C ATOM 447 O ASN A 35 -2.252 -4.547 -5.247 1.00 0.00 O ATOM 448 CB ASN A 35 -0.750 -7.209 -6.061 1.00 0.00 C ATOM 449 CG ASN A 35 0.233 -7.467 -7.205 1.00 0.00 C ATOM 450 OD1 ASN A 35 0.605 -6.575 -7.951 1.00 0.00 O ATOM 451 ND2 ASN A 35 0.633 -8.731 -7.300 1.00 0.00 N ATOM 0 H ASN A 35 1.041 -7.267 -4.308 1.00 0.00 H new ATOM 0 HA ASN A 35 0.173 -5.274 -5.893 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.799 -8.085 -5.415 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.751 -7.054 -6.465 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.291 -9.004 -8.030 1.00 0.00 H new ATOM 0 HD22 ASN A 35 0.282 -9.428 -6.643 1.00 0.00 H new ATOM 457 N ALA A 36 -1.885 -5.811 -3.408 1.00 0.00 N ATOM 458 CA ALA A 36 -3.054 -5.318 -2.699 1.00 0.00 C ATOM 459 C ALA A 36 -2.707 -3.996 -2.011 1.00 0.00 C ATOM 460 O ALA A 36 -3.243 -2.947 -2.369 1.00 0.00 O ATOM 461 CB ALA A 36 -3.538 -6.380 -1.711 1.00 0.00 C ATOM 0 H ALA A 36 -1.334 -6.499 -2.895 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.871 -5.124 -3.394 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.415 -6.010 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.799 -7.289 -2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.746 -6.599 -0.995 1.00 0.00 H new ATOM 467 N ASN A 37 -1.815 -4.089 -1.037 1.00 0.00 N ATOM 468 CA ASN A 37 -1.391 -2.914 -0.295 1.00 0.00 C ATOM 469 C ASN A 37 -1.198 -1.746 -1.266 1.00 0.00 C ATOM 470 O ASN A 37 -1.774 -0.676 -1.077 1.00 0.00 O ATOM 471 CB ASN A 37 -0.060 -3.161 0.416 1.00 0.00 C ATOM 472 CG ASN A 37 -0.223 -4.180 1.545 1.00 0.00 C ATOM 473 OD1 ASN A 37 -1.264 -4.292 2.171 1.00 0.00 O ATOM 474 ND2 ASN A 37 0.862 -4.917 1.770 1.00 0.00 N ATOM 0 H ASN A 37 -1.374 -4.961 -0.744 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.158 -2.688 0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.678 -3.522 -0.301 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.320 -2.223 0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.854 -5.626 2.503 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.702 -4.773 1.209 1.00 0.00 H new ATOM 480 N LEU A 38 -0.386 -1.992 -2.283 1.00 0.00 N ATOM 481 CA LEU A 38 -0.110 -0.974 -3.283 1.00 0.00 C ATOM 482 C LEU A 38 -1.430 -0.377 -3.774 1.00 0.00 C ATOM 483 O LEU A 38 -1.724 0.788 -3.511 1.00 0.00 O ATOM 484 CB LEU A 38 0.760 -1.547 -4.403 1.00 0.00 C ATOM 485 CG LEU A 38 1.892 -0.645 -4.901 1.00 0.00 C ATOM 486 CD1 LEU A 38 2.694 -1.332 -6.009 1.00 0.00 C ATOM 487 CD2 LEU A 38 1.354 0.717 -5.343 1.00 0.00 C ATOM 0 H LEU A 38 0.090 -2.881 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 38 0.467 -0.158 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.195 -2.484 -4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.116 -1.789 -5.249 1.00 0.00 H new ATOM 0 HG LEU A 38 2.576 -0.467 -4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.492 -0.670 -6.345 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.127 -2.256 -5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.035 -1.560 -6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.179 1.338 -5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.636 0.580 -6.151 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.863 1.205 -4.501 1.00 0.00 H new ATOM 498 N GLN A 39 -2.190 -1.202 -4.479 1.00 0.00 N ATOM 499 CA GLN A 39 -3.472 -0.769 -5.009 1.00 0.00 C ATOM 500 C GLN A 39 -4.211 0.086 -3.978 1.00 0.00 C ATOM 501 O GLN A 39 -4.674 1.181 -4.292 1.00 0.00 O ATOM 502 CB GLN A 39 -4.321 -1.968 -5.437 1.00 0.00 C ATOM 503 CG GLN A 39 -3.724 -2.650 -6.670 1.00 0.00 C ATOM 504 CD GLN A 39 -4.405 -3.994 -6.938 1.00 0.00 C ATOM 505 OE1 GLN A 39 -4.971 -4.618 -6.055 1.00 0.00 O ATOM 506 NE2 GLN A 39 -4.319 -4.402 -8.201 1.00 0.00 N ATOM 0 H GLN A 39 -1.943 -2.168 -4.696 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.290 -0.159 -5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.386 -2.683 -4.617 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.337 -1.639 -5.655 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.837 -2.002 -7.539 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.655 -2.803 -6.523 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.830 -3.830 -8.890 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.742 -5.287 -8.481 1.00 0.00 H new ATOM 513 N ALA A 40 -4.300 -0.448 -2.769 1.00 0.00 N ATOM 514 CA ALA A 40 -4.976 0.253 -1.690 1.00 0.00 C ATOM 515 C ALA A 40 -4.326 1.624 -1.492 1.00 0.00 C ATOM 516 O ALA A 40 -5.001 2.650 -1.557 1.00 0.00 O ATOM 517 CB ALA A 40 -4.933 -0.601 -0.421 1.00 0.00 C ATOM 0 H ALA A 40 -3.916 -1.357 -2.512 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.025 0.418 -1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.440 -0.076 0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.433 -1.552 -0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.896 -0.785 -0.141 1.00 0.00 H new ATOM 523 N LEU A 41 -3.023 1.597 -1.256 1.00 0.00 N ATOM 524 CA LEU A 41 -2.274 2.825 -1.048 1.00 0.00 C ATOM 525 C LEU A 41 -2.693 3.856 -2.098 1.00 0.00 C ATOM 526 O LEU A 41 -3.196 4.925 -1.757 1.00 0.00 O ATOM 527 CB LEU A 41 -0.771 2.540 -1.030 1.00 0.00 C ATOM 528 CG LEU A 41 -0.233 1.850 0.226 1.00 0.00 C ATOM 529 CD1 LEU A 41 1.113 1.179 -0.051 1.00 0.00 C ATOM 530 CD2 LEU A 41 -0.155 2.831 1.398 1.00 0.00 C ATOM 0 H LEU A 41 -2.466 0.744 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.505 3.252 -0.072 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.529 1.920 -1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.241 3.484 -1.157 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.932 1.063 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.473 0.696 0.858 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.992 0.432 -0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.834 1.930 -0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.230 2.316 2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.510 3.655 1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.150 3.222 1.612 1.00 0.00 H new ATOM 541 N ILE A 42 -2.468 3.498 -3.354 1.00 0.00 N ATOM 542 CA ILE A 42 -2.815 4.378 -4.456 1.00 0.00 C ATOM 543 C ILE A 42 -4.266 4.838 -4.298 1.00 0.00 C ATOM 544 O ILE A 42 -4.591 5.990 -4.585 1.00 0.00 O ATOM 545 CB ILE A 42 -2.528 3.699 -5.796 1.00 0.00 C ATOM 546 CG1 ILE A 42 -1.025 3.487 -5.992 1.00 0.00 C ATOM 547 CG2 ILE A 42 -3.153 4.481 -6.953 1.00 0.00 C ATOM 548 CD1 ILE A 42 -0.755 2.418 -7.052 1.00 0.00 C ATOM 0 H ILE A 42 -2.050 2.610 -3.632 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.192 5.273 -4.439 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.994 2.714 -5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.558 4.426 -6.290 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.570 3.190 -5.047 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.934 3.976 -7.894 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.233 4.536 -6.814 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.739 5.489 -6.977 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.321 2.287 -7.171 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.203 1.475 -6.740 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.190 2.729 -8.002 1.00 0.00 H new ATOM 559 N ALA A 43 -5.100 3.914 -3.843 1.00 0.00 N ATOM 560 CA ALA A 43 -6.508 4.210 -3.645 1.00 0.00 C ATOM 561 C ALA A 43 -6.652 5.285 -2.565 1.00 0.00 C ATOM 562 O ALA A 43 -7.579 6.091 -2.606 1.00 0.00 O ATOM 563 CB ALA A 43 -7.255 2.923 -3.290 1.00 0.00 C ATOM 0 H ALA A 43 -4.827 2.960 -3.606 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.950 4.602 -4.561 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.312 3.145 -3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.146 2.203 -4.101 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.840 2.502 -2.374 1.00 0.00 H new ATOM 569 N THR A 44 -5.720 5.260 -1.624 1.00 0.00 N ATOM 570 CA THR A 44 -5.730 6.222 -0.535 1.00 0.00 C ATOM 571 C THR A 44 -4.572 7.210 -0.684 1.00 0.00 C ATOM 572 O THR A 44 -4.182 7.866 0.281 1.00 0.00 O ATOM 573 CB THR A 44 -5.701 5.446 0.782 1.00 0.00 C ATOM 574 OG1 THR A 44 -4.377 4.920 0.846 1.00 0.00 O ATOM 575 CG2 THR A 44 -6.594 4.204 0.750 1.00 0.00 C ATOM 0 H THR A 44 -4.953 4.589 -1.593 1.00 0.00 H new ATOM 0 HA THR A 44 -6.636 6.828 -0.552 1.00 0.00 H new ATOM 0 HB THR A 44 -6.017 6.099 1.595 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.980 4.924 -0.050 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.537 3.690 1.709 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.625 4.502 0.559 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.257 3.534 -0.041 1.00 0.00 H new ATOM 583 N ASP A 45 -4.053 7.286 -1.901 1.00 0.00 N ATOM 584 CA ASP A 45 -2.946 8.182 -2.189 1.00 0.00 C ATOM 585 C ASP A 45 -1.953 8.149 -1.027 1.00 0.00 C ATOM 586 O ASP A 45 -1.563 9.194 -0.509 1.00 0.00 O ATOM 587 CB ASP A 45 -3.434 9.623 -2.354 1.00 0.00 C ATOM 588 CG ASP A 45 -2.514 10.527 -3.177 1.00 0.00 C ATOM 589 OD1 ASP A 45 -1.978 10.023 -4.187 1.00 0.00 O ATOM 590 OD2 ASP A 45 -2.366 11.702 -2.776 1.00 0.00 O ATOM 0 H ASP A 45 -4.379 6.741 -2.699 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.476 7.852 -3.115 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.417 9.606 -2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -3.561 10.063 -1.365 1.00 0.00 H new ATOM 594 N GLY A 46 -1.572 6.937 -0.650 1.00 0.00 N ATOM 595 CA GLY A 46 -0.631 6.755 0.441 1.00 0.00 C ATOM 596 C GLY A 46 -1.297 7.032 1.791 1.00 0.00 C ATOM 597 O GLY A 46 -1.137 8.114 2.355 1.00 0.00 O ATOM 0 H GLY A 46 -1.898 6.072 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.243 5.737 0.425 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.220 7.423 0.307 1.00 0.00 H new ATOM 601 N ASP A 47 -2.028 6.037 2.271 1.00 0.00 N ATOM 602 CA ASP A 47 -2.718 6.161 3.544 1.00 0.00 C ATOM 603 C ASP A 47 -2.860 4.777 4.178 1.00 0.00 C ATOM 604 O ASP A 47 -3.824 4.062 3.905 1.00 0.00 O ATOM 605 CB ASP A 47 -4.120 6.742 3.355 1.00 0.00 C ATOM 606 CG ASP A 47 -4.401 8.026 4.139 1.00 0.00 C ATOM 607 OD1 ASP A 47 -3.555 8.361 4.998 1.00 0.00 O ATOM 608 OD2 ASP A 47 -5.452 8.642 3.864 1.00 0.00 O ATOM 0 H ASP A 47 -2.158 5.141 1.801 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.135 6.826 4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.274 6.941 2.294 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.851 5.989 3.648 1.00 0.00 H new ATOM 612 N THR A 48 -1.888 4.440 5.013 1.00 0.00 N ATOM 613 CA THR A 48 -1.893 3.154 5.688 1.00 0.00 C ATOM 614 C THR A 48 -3.262 2.889 6.320 1.00 0.00 C ATOM 615 O THR A 48 -3.927 1.912 5.980 1.00 0.00 O ATOM 616 CB THR A 48 -0.746 3.146 6.699 1.00 0.00 C ATOM 617 OG1 THR A 48 -1.080 4.189 7.611 1.00 0.00 O ATOM 618 CG2 THR A 48 0.580 3.599 6.084 1.00 0.00 C ATOM 0 H THR A 48 -1.091 5.036 5.237 1.00 0.00 H new ATOM 0 HA THR A 48 -1.731 2.337 4.984 1.00 0.00 H new ATOM 0 HB THR A 48 -0.631 2.143 7.110 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.482 3.803 8.417 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.361 3.575 6.844 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.849 2.930 5.266 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.476 4.615 5.703 1.00 0.00 H new ATOM 626 N ASN A 49 -3.641 3.776 7.228 1.00 0.00 N ATOM 627 CA ASN A 49 -4.917 3.651 7.910 1.00 0.00 C ATOM 628 C ASN A 49 -5.984 3.202 6.909 1.00 0.00 C ATOM 629 O ASN A 49 -6.504 2.092 7.006 1.00 0.00 O ATOM 630 CB ASN A 49 -5.359 4.990 8.503 1.00 0.00 C ATOM 631 CG ASN A 49 -5.472 4.905 10.026 1.00 0.00 C ATOM 632 OD1 ASN A 49 -5.193 3.887 10.639 1.00 0.00 O ATOM 633 ND2 ASN A 49 -5.892 6.027 10.601 1.00 0.00 N ATOM 0 H ASN A 49 -3.086 4.585 7.507 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.800 2.923 8.712 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.644 5.766 8.231 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.320 5.280 8.079 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.998 6.072 11.614 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -6.108 6.843 10.029 1.00 0.00 H new ATOM 639 N ALA A 50 -6.277 4.088 5.969 1.00 0.00 N ATOM 640 CA ALA A 50 -7.273 3.798 4.951 1.00 0.00 C ATOM 641 C ALA A 50 -6.998 2.416 4.356 1.00 0.00 C ATOM 642 O ALA A 50 -7.881 1.558 4.335 1.00 0.00 O ATOM 643 CB ALA A 50 -7.258 4.902 3.892 1.00 0.00 C ATOM 0 H ALA A 50 -5.842 5.007 5.891 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.272 3.778 5.386 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.005 4.684 3.129 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.487 5.859 4.361 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.272 4.950 3.431 1.00 0.00 H new ATOM 649 N ALA A 51 -5.772 2.241 3.886 1.00 0.00 N ATOM 650 CA ALA A 51 -5.370 0.978 3.293 1.00 0.00 C ATOM 651 C ALA A 51 -5.784 -0.170 4.217 1.00 0.00 C ATOM 652 O ALA A 51 -6.527 -1.062 3.810 1.00 0.00 O ATOM 653 CB ALA A 51 -3.864 0.995 3.024 1.00 0.00 C ATOM 0 H ALA A 51 -5.043 2.954 3.904 1.00 0.00 H new ATOM 0 HA ALA A 51 -5.870 0.828 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.563 0.047 2.579 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.626 1.809 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.328 1.142 3.962 1.00 0.00 H new ATOM 659 N ILE A 52 -5.285 -0.109 5.443 1.00 0.00 N ATOM 660 CA ILE A 52 -5.594 -1.131 6.427 1.00 0.00 C ATOM 661 C ILE A 52 -7.111 -1.296 6.526 1.00 0.00 C ATOM 662 O ILE A 52 -7.640 -2.380 6.283 1.00 0.00 O ATOM 663 CB ILE A 52 -4.922 -0.809 7.764 1.00 0.00 C ATOM 664 CG1 ILE A 52 -3.398 -0.875 7.641 1.00 0.00 C ATOM 665 CG2 ILE A 52 -5.447 -1.719 8.876 1.00 0.00 C ATOM 666 CD1 ILE A 52 -2.750 0.411 8.155 1.00 0.00 C ATOM 0 H ILE A 52 -4.669 0.632 5.777 1.00 0.00 H new ATOM 0 HA ILE A 52 -5.188 -2.094 6.116 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.180 0.214 8.038 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.021 -1.727 8.206 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.120 -1.035 6.599 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.953 -1.469 9.815 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.523 -1.579 8.983 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -5.240 -2.759 8.623 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.667 0.337 8.056 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.111 1.258 7.572 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.010 0.555 9.204 1.00 0.00 H new ATOM 677 N TYR A 53 -7.771 -0.204 6.886 1.00 0.00 N ATOM 678 CA TYR A 53 -9.218 -0.214 7.020 1.00 0.00 C ATOM 679 C TYR A 53 -9.873 -0.928 5.836 1.00 0.00 C ATOM 680 O TYR A 53 -10.679 -1.839 6.025 1.00 0.00 O ATOM 681 CB TYR A 53 -9.652 1.253 7.020 1.00 0.00 C ATOM 682 CG TYR A 53 -11.153 1.458 6.816 1.00 0.00 C ATOM 683 CD1 TYR A 53 -12.039 1.112 7.817 1.00 0.00 C ATOM 684 CD2 TYR A 53 -11.624 1.987 5.632 1.00 0.00 C ATOM 685 CE1 TYR A 53 -13.453 1.306 7.625 1.00 0.00 C ATOM 686 CE2 TYR A 53 -13.038 2.180 5.439 1.00 0.00 C ATOM 687 CZ TYR A 53 -13.882 1.830 6.446 1.00 0.00 C ATOM 688 OH TYR A 53 -15.219 2.012 6.265 1.00 0.00 O ATOM 0 H TYR A 53 -7.330 0.693 7.089 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.516 -0.738 7.928 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -9.359 1.708 7.966 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -9.113 1.780 6.233 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -11.672 0.696 8.744 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -10.931 2.257 4.849 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -14.157 1.041 8.400 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -13.419 2.593 4.517 1.00 0.00 H new ATOM 0 HH TYR A 53 -15.380 2.395 5.377 1.00 0.00 H new ATOM 697 N LYS A 54 -9.505 -0.487 4.643 1.00 0.00 N ATOM 698 CA LYS A 54 -10.048 -1.072 3.428 1.00 0.00 C ATOM 699 C LYS A 54 -9.722 -2.567 3.398 1.00 0.00 C ATOM 700 O LYS A 54 -10.624 -3.403 3.410 1.00 0.00 O ATOM 701 CB LYS A 54 -9.551 -0.310 2.198 1.00 0.00 C ATOM 702 CG LYS A 54 -10.448 0.894 1.901 1.00 0.00 C ATOM 703 CD LYS A 54 -10.143 1.476 0.519 1.00 0.00 C ATOM 704 CE LYS A 54 -10.903 2.786 0.297 1.00 0.00 C ATOM 705 NZ LYS A 54 -12.015 2.584 -0.658 1.00 0.00 N ATOM 0 H LYS A 54 -8.837 0.269 4.491 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.134 -0.981 3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.527 0.026 2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.533 -0.976 1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.495 0.593 1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.300 1.659 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.072 1.652 0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.418 0.756 -0.252 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.293 3.152 1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.223 3.548 -0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.520 3.482 -0.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.635 2.255 -1.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.672 1.872 -0.280 1.00 0.00 H new ATOM 715 N LEU A 55 -8.430 -2.858 3.360 1.00 0.00 N ATOM 716 CA LEU A 55 -7.974 -4.237 3.327 1.00 0.00 C ATOM 717 C LEU A 55 -8.798 -5.065 4.315 1.00 0.00 C ATOM 718 O LEU A 55 -9.510 -5.987 3.917 1.00 0.00 O ATOM 719 CB LEU A 55 -6.466 -4.310 3.573 1.00 0.00 C ATOM 720 CG LEU A 55 -5.583 -3.617 2.534 1.00 0.00 C ATOM 721 CD1 LEU A 55 -4.207 -3.285 3.116 1.00 0.00 C ATOM 722 CD2 LEU A 55 -5.478 -4.455 1.258 1.00 0.00 C ATOM 0 H LEU A 55 -7.684 -2.162 3.351 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.133 -4.667 2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.256 -3.873 4.549 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.177 -5.360 3.625 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.054 -2.672 2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.600 -2.793 2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.325 -2.621 3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.715 -4.204 3.434 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.845 -3.940 0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.043 -5.426 1.495 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.472 -4.597 0.833 1.00 0.00 H new ATOM 733 N LYS A 56 -8.675 -4.708 5.585 1.00 0.00 N ATOM 734 CA LYS A 56 -9.400 -5.407 6.633 1.00 0.00 C ATOM 735 C LYS A 56 -10.819 -5.714 6.148 1.00 0.00 C ATOM 736 O LYS A 56 -11.213 -6.875 6.069 1.00 0.00 O ATOM 737 CB LYS A 56 -9.355 -4.610 7.938 1.00 0.00 C ATOM 738 CG LYS A 56 -8.028 -4.827 8.668 1.00 0.00 C ATOM 739 CD LYS A 56 -8.261 -5.186 10.136 1.00 0.00 C ATOM 740 CE LYS A 56 -8.171 -3.944 11.025 1.00 0.00 C ATOM 741 NZ LYS A 56 -8.102 -4.330 12.452 1.00 0.00 N ATOM 0 H LYS A 56 -8.084 -3.944 5.912 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.924 -6.363 6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -9.488 -3.549 7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -10.182 -4.912 8.581 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -7.467 -5.624 8.180 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -7.421 -3.924 8.603 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.241 -5.649 10.250 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -7.522 -5.921 10.456 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.290 -3.361 10.757 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -9.038 -3.306 10.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -8.041 -3.475 13.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -8.955 -4.867 12.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -7.261 -4.920 12.612 1.00 0.00 H new ATOM 751 N SER A 57 -11.546 -4.651 5.837 1.00 0.00 N ATOM 752 CA SER A 57 -12.912 -4.792 5.363 1.00 0.00 C ATOM 753 C SER A 57 -12.994 -5.920 4.332 1.00 0.00 C ATOM 754 O SER A 57 -13.760 -6.868 4.505 1.00 0.00 O ATOM 755 CB SER A 57 -13.423 -3.484 4.757 1.00 0.00 C ATOM 756 OG SER A 57 -14.715 -3.136 5.249 1.00 0.00 O ATOM 0 H SER A 57 -11.215 -3.689 5.904 1.00 0.00 H new ATOM 0 HA SER A 57 -13.545 -5.039 6.215 1.00 0.00 H new ATOM 0 HB2 SER A 57 -12.721 -2.681 4.983 1.00 0.00 H new ATOM 0 HB3 SER A 57 -13.462 -3.578 3.672 1.00 0.00 H new ATOM 0 HG SER A 57 -15.005 -2.294 4.840 1.00 0.00 H new