USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 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: P 28 MET CE :methyl 150:sc= -0.255 (180deg=-1.65!) USER MOD Set 1.2: P 29 SER OG : rot 180:sc= 0.00931 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 0.902 K(o=0.9,f=-0.076) USER MOD Single : P 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 19 THR OG1 : rot 72:sc= 1.72 USER MOD Single : P 21 GLN : amide:sc= 0.461 X(o=0.46,f=0) USER MOD Single : P 23 ASN : amide:sc= 0.66 K(o=0.66,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot -170:sc= 0.00214 USER MOD Single : P 38 THR OG1 : rot -70:sc= 1.25 USER MOD Single : P 39 ASN : amide:sc= -0.0455 K(o=-0.046,f=-0.99) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0.11 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -1.247 -10.710 3.049 1.00 0.00 N ATOM 179 CA THR P 9 -1.518 -11.668 1.957 1.00 0.00 C ATOM 180 C THR P 9 -0.856 -11.241 0.643 1.00 0.00 C ATOM 181 O THR P 9 -0.581 -10.058 0.422 1.00 0.00 O ATOM 182 CB THR P 9 -3.024 -11.951 1.808 1.00 0.00 C ATOM 183 OG1 THR P 9 -3.219 -13.003 0.888 1.00 0.00 O ATOM 184 CG2 THR P 9 -3.850 -10.759 1.323 1.00 0.00 C ATOM 0 HA THR P 9 -1.055 -12.616 2.232 1.00 0.00 H new ATOM 0 HB THR P 9 -3.369 -12.201 2.811 1.00 0.00 H new ATOM 0 HG1 THR P 9 -4.178 -13.183 0.796 1.00 0.00 H new ATOM 0 HG21 THR P 9 -4.898 -11.049 1.247 1.00 0.00 H new ATOM 0 HG22 THR P 9 -3.752 -9.936 2.031 1.00 0.00 H new ATOM 0 HG23 THR P 9 -3.490 -10.441 0.345 1.00 0.00 H new ATOM 192 N SER P 10 -0.590 -12.203 -0.245 1.00 0.00 N ATOM 193 CA SER P 10 0.196 -12.020 -1.474 1.00 0.00 C ATOM 194 C SER P 10 -0.357 -10.939 -2.409 1.00 0.00 C ATOM 195 O SER P 10 0.422 -10.252 -3.066 1.00 0.00 O ATOM 196 CB SER P 10 0.280 -13.348 -2.239 1.00 0.00 C ATOM 197 OG SER P 10 0.806 -14.370 -1.403 1.00 0.00 O ATOM 0 H SER P 10 -0.924 -13.160 -0.128 1.00 0.00 H new ATOM 0 HA SER P 10 1.183 -11.686 -1.154 1.00 0.00 H new ATOM 0 HB2 SER P 10 -0.710 -13.634 -2.594 1.00 0.00 H new ATOM 0 HB3 SER P 10 0.912 -13.228 -3.119 1.00 0.00 H new ATOM 0 HG SER P 10 0.852 -15.211 -1.904 1.00 0.00 H new ATOM 203 N GLN P 11 -1.677 -10.721 -2.434 1.00 0.00 N ATOM 204 CA GLN P 11 -2.309 -9.665 -3.241 1.00 0.00 C ATOM 205 C GLN P 11 -1.941 -8.249 -2.758 1.00 0.00 C ATOM 206 O GLN P 11 -1.749 -7.346 -3.574 1.00 0.00 O ATOM 207 CB GLN P 11 -3.836 -9.853 -3.238 1.00 0.00 C ATOM 208 CG GLN P 11 -4.273 -11.158 -3.925 1.00 0.00 C ATOM 209 CD GLN P 11 -5.795 -11.296 -3.963 1.00 0.00 C ATOM 210 OE1 GLN P 11 -6.409 -11.964 -3.139 1.00 0.00 O ATOM 211 NE2 GLN P 11 -6.467 -10.668 -4.905 1.00 0.00 N ATOM 0 H GLN P 11 -2.342 -11.274 -1.893 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.927 -9.758 -4.258 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -4.197 -9.850 -2.209 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -4.303 -9.007 -3.742 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -3.880 -11.183 -4.941 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.844 -12.009 -3.396 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -5.971 -10.108 -5.598 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -7.484 -10.741 -4.941 1.00 0.00 H new ATOM 220 N GLN P 12 -1.783 -8.055 -1.442 1.00 0.00 N ATOM 221 CA GLN P 12 -1.340 -6.785 -0.851 1.00 0.00 C ATOM 222 C GLN P 12 0.150 -6.555 -1.136 1.00 0.00 C ATOM 223 O GLN P 12 0.548 -5.482 -1.587 1.00 0.00 O ATOM 224 CB GLN P 12 -1.570 -6.792 0.671 1.00 0.00 C ATOM 225 CG GLN P 12 -3.035 -7.005 1.082 1.00 0.00 C ATOM 226 CD GLN P 12 -3.180 -7.194 2.591 1.00 0.00 C ATOM 227 OE1 GLN P 12 -2.454 -7.951 3.224 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.129 -6.540 3.222 1.00 0.00 N ATOM 0 H GLN P 12 -1.961 -8.783 -0.750 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.922 -5.980 -1.300 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -0.961 -7.578 1.116 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.221 -5.846 1.085 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.630 -6.149 0.764 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.434 -7.879 0.566 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -4.741 -5.906 2.707 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -4.254 -6.666 4.226 1.00 0.00 H new ATOM 237 N LEU P 13 0.963 -7.594 -0.914 1.00 0.00 N ATOM 238 CA LEU P 13 2.416 -7.556 -1.088 1.00 0.00 C ATOM 239 C LEU P 13 2.816 -7.346 -2.557 1.00 0.00 C ATOM 240 O LEU P 13 3.736 -6.580 -2.833 1.00 0.00 O ATOM 241 CB LEU P 13 3.018 -8.860 -0.527 1.00 0.00 C ATOM 242 CG LEU P 13 2.814 -9.069 0.988 1.00 0.00 C ATOM 243 CD1 LEU P 13 3.281 -10.468 1.387 1.00 0.00 C ATOM 244 CD2 LEU P 13 3.593 -8.048 1.818 1.00 0.00 C ATOM 0 H LEU P 13 0.620 -8.503 -0.602 1.00 0.00 H new ATOM 0 HA LEU P 13 2.813 -6.702 -0.539 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.578 -9.704 -1.058 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.087 -8.871 -0.740 1.00 0.00 H new ATOM 0 HG LEU P 13 1.750 -8.943 1.188 1.00 0.00 H new ATOM 0 HD11 LEU P 13 3.134 -10.609 2.458 1.00 0.00 H new ATOM 0 HD12 LEU P 13 2.704 -11.214 0.840 1.00 0.00 H new ATOM 0 HD13 LEU P 13 4.338 -10.581 1.148 1.00 0.00 H new ATOM 0 HD21 LEU P 13 3.420 -8.233 2.878 1.00 0.00 H new ATOM 0 HD22 LEU P 13 4.658 -8.140 1.603 1.00 0.00 H new ATOM 0 HD23 LEU P 13 3.258 -7.042 1.566 1.00 0.00 H new ATOM 256 N GLN P 14 2.098 -7.958 -3.504 1.00 0.00 N ATOM 257 CA GLN P 14 2.320 -7.778 -4.941 1.00 0.00 C ATOM 258 C GLN P 14 1.972 -6.353 -5.403 1.00 0.00 C ATOM 259 O GLN P 14 2.710 -5.776 -6.199 1.00 0.00 O ATOM 260 CB GLN P 14 1.516 -8.841 -5.709 1.00 0.00 C ATOM 261 CG GLN P 14 1.781 -8.818 -7.223 1.00 0.00 C ATOM 262 CD GLN P 14 1.032 -9.939 -7.942 1.00 0.00 C ATOM 263 OE1 GLN P 14 -0.040 -9.750 -8.503 1.00 0.00 O ATOM 264 NE2 GLN P 14 1.553 -11.149 -7.948 1.00 0.00 N ATOM 0 H GLN P 14 1.336 -8.601 -3.290 1.00 0.00 H new ATOM 0 HA GLN P 14 3.381 -7.911 -5.154 1.00 0.00 H new ATOM 0 HB2 GLN P 14 1.763 -9.828 -5.318 1.00 0.00 H new ATOM 0 HB3 GLN P 14 0.452 -8.684 -5.530 1.00 0.00 H new ATOM 0 HG2 GLN P 14 1.475 -7.855 -7.632 1.00 0.00 H new ATOM 0 HG3 GLN P 14 2.851 -8.918 -7.407 1.00 0.00 H new ATOM 0 HE21 GLN P 14 2.445 -11.322 -7.485 1.00 0.00 H new ATOM 0 HE22 GLN P 14 1.064 -11.912 -8.416 1.00 0.00 H new ATOM 273 N GLU P 15 0.896 -5.749 -4.885 1.00 0.00 N ATOM 274 CA GLU P 15 0.532 -4.367 -5.230 1.00 0.00 C ATOM 275 C GLU P 15 1.481 -3.339 -4.584 1.00 0.00 C ATOM 276 O GLU P 15 1.798 -2.328 -5.206 1.00 0.00 O ATOM 277 CB GLU P 15 -0.938 -4.106 -4.860 1.00 0.00 C ATOM 278 CG GLU P 15 -1.513 -2.834 -5.504 1.00 0.00 C ATOM 279 CD GLU P 15 -1.595 -2.941 -7.041 1.00 0.00 C ATOM 280 OE1 GLU P 15 -2.535 -3.589 -7.561 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.723 -2.365 -7.739 1.00 0.00 O ATOM 0 H GLU P 15 0.260 -6.195 -4.224 1.00 0.00 H new ATOM 0 HA GLU P 15 0.643 -4.243 -6.307 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.539 -4.962 -5.165 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.024 -4.026 -3.776 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -2.508 -2.644 -5.102 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -0.892 -1.980 -5.234 1.00 0.00 H new ATOM 288 N LEU P 16 2.008 -3.609 -3.386 1.00 0.00 N ATOM 289 CA LEU P 16 3.065 -2.803 -2.758 1.00 0.00 C ATOM 290 C LEU P 16 4.415 -2.934 -3.488 1.00 0.00 C ATOM 291 O LEU P 16 5.101 -1.934 -3.695 1.00 0.00 O ATOM 292 CB LEU P 16 3.180 -3.200 -1.278 1.00 0.00 C ATOM 293 CG LEU P 16 2.195 -2.423 -0.389 1.00 0.00 C ATOM 294 CD1 LEU P 16 1.927 -3.189 0.907 1.00 0.00 C ATOM 295 CD2 LEU P 16 2.753 -1.051 -0.015 1.00 0.00 C ATOM 0 H LEU P 16 1.711 -4.402 -2.817 1.00 0.00 H new ATOM 0 HA LEU P 16 2.791 -1.751 -2.831 1.00 0.00 H new ATOM 0 HB2 LEU P 16 2.994 -4.269 -1.175 1.00 0.00 H new ATOM 0 HB3 LEU P 16 4.198 -3.019 -0.933 1.00 0.00 H new ATOM 0 HG LEU P 16 1.274 -2.303 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU P 16 1.228 -2.625 1.525 1.00 0.00 H new ATOM 0 HD12 LEU P 16 1.499 -4.164 0.672 1.00 0.00 H new ATOM 0 HD13 LEU P 16 2.863 -3.325 1.449 1.00 0.00 H new ATOM 0 HD21 LEU P 16 2.035 -0.525 0.614 1.00 0.00 H new ATOM 0 HD22 LEU P 16 3.689 -1.175 0.529 1.00 0.00 H new ATOM 0 HD23 LEU P 16 2.934 -0.473 -0.921 1.00 0.00 H new ATOM 307 N GLU P 17 4.771 -4.131 -3.959 1.00 0.00 N ATOM 308 CA GLU P 17 5.957 -4.357 -4.796 1.00 0.00 C ATOM 309 C GLU P 17 5.820 -3.689 -6.176 1.00 0.00 C ATOM 310 O GLU P 17 6.781 -3.116 -6.690 1.00 0.00 O ATOM 311 CB GLU P 17 6.200 -5.872 -4.910 1.00 0.00 C ATOM 312 CG GLU P 17 7.484 -6.255 -5.660 1.00 0.00 C ATOM 313 CD GLU P 17 8.762 -5.672 -5.024 1.00 0.00 C ATOM 314 OE1 GLU P 17 8.845 -5.615 -3.775 1.00 0.00 O ATOM 315 OE2 GLU P 17 9.696 -5.293 -5.770 1.00 0.00 O ATOM 0 H GLU P 17 4.240 -4.981 -3.770 1.00 0.00 H new ATOM 0 HA GLU P 17 6.823 -3.891 -4.326 1.00 0.00 H new ATOM 0 HB2 GLU P 17 6.239 -6.298 -3.907 1.00 0.00 H new ATOM 0 HB3 GLU P 17 5.349 -6.327 -5.416 1.00 0.00 H new ATOM 0 HG2 GLU P 17 7.566 -7.341 -5.693 1.00 0.00 H new ATOM 0 HG3 GLU P 17 7.410 -5.910 -6.691 1.00 0.00 H new ATOM 322 N ALA P 18 4.623 -3.690 -6.768 1.00 0.00 N ATOM 323 CA ALA P 18 4.316 -2.910 -7.967 1.00 0.00 C ATOM 324 C ALA P 18 4.377 -1.397 -7.687 1.00 0.00 C ATOM 325 O ALA P 18 4.947 -0.651 -8.478 1.00 0.00 O ATOM 326 CB ALA P 18 2.950 -3.343 -8.506 1.00 0.00 C ATOM 0 H ALA P 18 3.834 -4.237 -6.425 1.00 0.00 H new ATOM 0 HA ALA P 18 5.070 -3.105 -8.729 1.00 0.00 H new ATOM 0 HB1 ALA P 18 2.712 -2.767 -9.400 1.00 0.00 H new ATOM 0 HB2 ALA P 18 2.977 -4.404 -8.754 1.00 0.00 H new ATOM 0 HB3 ALA P 18 2.187 -3.167 -7.748 1.00 0.00 H new ATOM 332 N THR P 19 3.877 -0.938 -6.535 1.00 0.00 N ATOM 333 CA THR P 19 3.948 0.472 -6.106 1.00 0.00 C ATOM 334 C THR P 19 5.394 0.940 -5.949 1.00 0.00 C ATOM 335 O THR P 19 5.737 2.005 -6.459 1.00 0.00 O ATOM 336 CB THR P 19 3.156 0.693 -4.806 1.00 0.00 C ATOM 337 OG1 THR P 19 1.803 0.372 -5.021 1.00 0.00 O ATOM 338 CG2 THR P 19 3.138 2.140 -4.327 1.00 0.00 C ATOM 0 H THR P 19 3.404 -1.540 -5.861 1.00 0.00 H new ATOM 0 HA THR P 19 3.491 1.075 -6.890 1.00 0.00 H new ATOM 0 HB THR P 19 3.653 0.067 -4.065 1.00 0.00 H new ATOM 0 HG1 THR P 19 1.706 -0.600 -5.103 1.00 0.00 H new ATOM 0 HG21 THR P 19 2.560 2.211 -3.406 1.00 0.00 H new ATOM 0 HG22 THR P 19 4.159 2.475 -4.141 1.00 0.00 H new ATOM 0 HG23 THR P 19 2.683 2.770 -5.091 1.00 0.00 H new ATOM 346 N PHE P 20 6.266 0.129 -5.344 1.00 0.00 N ATOM 347 CA PHE P 20 7.698 0.426 -5.226 1.00 0.00 C ATOM 348 C PHE P 20 8.394 0.500 -6.596 1.00 0.00 C ATOM 349 O PHE P 20 9.235 1.370 -6.817 1.00 0.00 O ATOM 350 CB PHE P 20 8.353 -0.629 -4.323 1.00 0.00 C ATOM 351 CG PHE P 20 9.777 -0.298 -3.916 1.00 0.00 C ATOM 352 CD1 PHE P 20 10.024 0.770 -3.031 1.00 0.00 C ATOM 353 CD2 PHE P 20 10.855 -1.063 -4.401 1.00 0.00 C ATOM 354 CE1 PHE P 20 11.338 1.078 -2.639 1.00 0.00 C ATOM 355 CE2 PHE P 20 12.170 -0.769 -3.990 1.00 0.00 C ATOM 356 CZ PHE P 20 12.412 0.308 -3.120 1.00 0.00 C ATOM 0 H PHE P 20 5.997 -0.758 -4.919 1.00 0.00 H new ATOM 0 HA PHE P 20 7.812 1.413 -4.777 1.00 0.00 H new ATOM 0 HB2 PHE P 20 7.748 -0.749 -3.424 1.00 0.00 H new ATOM 0 HB3 PHE P 20 8.348 -1.588 -4.840 1.00 0.00 H new ATOM 0 HD1 PHE P 20 9.199 1.355 -2.652 1.00 0.00 H new ATOM 0 HD2 PHE P 20 10.674 -1.876 -5.089 1.00 0.00 H new ATOM 0 HE1 PHE P 20 11.523 1.905 -1.969 1.00 0.00 H new ATOM 0 HE2 PHE P 20 12.993 -1.372 -4.344 1.00 0.00 H new ATOM 0 HZ PHE P 20 13.423 0.544 -2.821 1.00 0.00 H new ATOM 366 N GLN P 21 8.011 -0.357 -7.551 1.00 0.00 N ATOM 367 CA GLN P 21 8.526 -0.313 -8.927 1.00 0.00 C ATOM 368 C GLN P 21 7.995 0.896 -9.727 1.00 0.00 C ATOM 369 O GLN P 21 8.740 1.472 -10.525 1.00 0.00 O ATOM 370 CB GLN P 21 8.191 -1.626 -9.647 1.00 0.00 C ATOM 371 CG GLN P 21 9.031 -2.805 -9.130 1.00 0.00 C ATOM 372 CD GLN P 21 8.518 -4.125 -9.693 1.00 0.00 C ATOM 373 OE1 GLN P 21 9.010 -4.656 -10.681 1.00 0.00 O ATOM 374 NE2 GLN P 21 7.487 -4.684 -9.099 1.00 0.00 N ATOM 0 H GLN P 21 7.334 -1.103 -7.392 1.00 0.00 H new ATOM 0 HA GLN P 21 9.608 -0.192 -8.866 1.00 0.00 H new ATOM 0 HB2 GLN P 21 7.133 -1.851 -9.514 1.00 0.00 H new ATOM 0 HB3 GLN P 21 8.359 -1.504 -10.717 1.00 0.00 H new ATOM 0 HG2 GLN P 21 10.074 -2.665 -9.413 1.00 0.00 H new ATOM 0 HG3 GLN P 21 8.997 -2.831 -8.041 1.00 0.00 H new ATOM 0 HE21 GLN P 21 7.073 -4.246 -8.276 1.00 0.00 H new ATOM 0 HE22 GLN P 21 7.101 -5.556 -9.461 1.00 0.00 H new ATOM 383 N ARG P 22 6.740 1.317 -9.499 1.00 0.00 N ATOM 384 CA ARG P 22 6.145 2.538 -10.085 1.00 0.00 C ATOM 385 C ARG P 22 6.819 3.808 -9.547 1.00 0.00 C ATOM 386 O ARG P 22 7.142 4.704 -10.328 1.00 0.00 O ATOM 387 CB ARG P 22 4.620 2.566 -9.842 1.00 0.00 C ATOM 388 CG ARG P 22 3.852 1.562 -10.726 1.00 0.00 C ATOM 389 CD ARG P 22 2.326 1.617 -10.538 1.00 0.00 C ATOM 390 NE ARG P 22 1.885 1.200 -9.185 1.00 0.00 N ATOM 391 CZ ARG P 22 1.146 0.151 -8.858 1.00 0.00 C ATOM 392 NH1 ARG P 22 0.712 -0.735 -9.704 1.00 0.00 N ATOM 393 NH2 ARG P 22 0.788 -0.074 -7.635 1.00 0.00 N ATOM 0 H ARG P 22 6.095 0.811 -8.891 1.00 0.00 H new ATOM 0 HA ARG P 22 6.319 2.514 -11.161 1.00 0.00 H new ATOM 0 HB2 ARG P 22 4.420 2.346 -8.793 1.00 0.00 H new ATOM 0 HB3 ARG P 22 4.245 3.571 -10.033 1.00 0.00 H new ATOM 0 HG2 ARG P 22 4.088 1.757 -11.772 1.00 0.00 H new ATOM 0 HG3 ARG P 22 4.201 0.554 -10.503 1.00 0.00 H new ATOM 0 HD2 ARG P 22 1.980 2.633 -10.728 1.00 0.00 H new ATOM 0 HD3 ARG P 22 1.852 0.975 -11.281 1.00 0.00 H new ATOM 0 HE ARG P 22 2.188 1.793 -8.412 1.00 0.00 H new ATOM 0 HH11 ARG P 22 0.937 -0.647 -10.695 1.00 0.00 H new ATOM 0 HH12 ARG P 22 0.146 -1.518 -9.377 1.00 0.00 H new ATOM 0 HH21 ARG P 22 1.075 0.565 -6.894 1.00 0.00 H new ATOM 0 HH22 ARG P 22 0.218 -0.890 -7.412 1.00 0.00 H new ATOM 407 N ASN P 23 7.069 3.871 -8.237 1.00 0.00 N ATOM 408 CA ASN P 23 7.861 4.910 -7.568 1.00 0.00 C ATOM 409 C ASN P 23 8.424 4.413 -6.218 1.00 0.00 C ATOM 410 O ASN P 23 7.666 4.034 -5.324 1.00 0.00 O ATOM 411 CB ASN P 23 7.022 6.200 -7.396 1.00 0.00 C ATOM 412 CG ASN P 23 5.554 5.990 -7.040 1.00 0.00 C ATOM 413 OD1 ASN P 23 4.654 6.384 -7.770 1.00 0.00 O ATOM 414 ND2 ASN P 23 5.251 5.378 -5.921 1.00 0.00 N ATOM 0 H ASN P 23 6.711 3.172 -7.586 1.00 0.00 H new ATOM 0 HA ASN P 23 8.717 5.145 -8.200 1.00 0.00 H new ATOM 0 HB2 ASN P 23 7.482 6.810 -6.618 1.00 0.00 H new ATOM 0 HB3 ASN P 23 7.074 6.772 -8.322 1.00 0.00 H new ATOM 0 HD21 ASN P 23 4.274 5.235 -5.667 1.00 0.00 H new ATOM 0 HD22 ASN P 23 5.993 5.045 -5.305 1.00 0.00 H new ATOM 421 N ARG P 24 9.750 4.489 -6.026 1.00 0.00 N ATOM 422 CA ARG P 24 10.432 4.023 -4.795 1.00 0.00 C ATOM 423 C ARG P 24 10.244 4.952 -3.586 1.00 0.00 C ATOM 424 O ARG P 24 10.521 4.559 -2.455 1.00 0.00 O ATOM 425 CB ARG P 24 11.927 3.776 -5.071 1.00 0.00 C ATOM 426 CG ARG P 24 12.157 2.713 -6.156 1.00 0.00 C ATOM 427 CD ARG P 24 13.646 2.378 -6.298 1.00 0.00 C ATOM 428 NE ARG P 24 13.938 1.670 -7.562 1.00 0.00 N ATOM 429 CZ ARG P 24 13.651 0.420 -7.877 1.00 0.00 C ATOM 430 NH1 ARG P 24 13.007 -0.374 -7.071 1.00 0.00 N ATOM 431 NH2 ARG P 24 14.016 -0.066 -9.030 1.00 0.00 N ATOM 0 H ARG P 24 10.388 4.877 -6.721 1.00 0.00 H new ATOM 0 HA ARG P 24 9.952 3.084 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG P 24 12.396 4.711 -5.378 1.00 0.00 H new ATOM 0 HB3 ARG P 24 12.416 3.461 -4.149 1.00 0.00 H new ATOM 0 HG2 ARG P 24 11.601 1.809 -5.907 1.00 0.00 H new ATOM 0 HG3 ARG P 24 11.770 3.073 -7.109 1.00 0.00 H new ATOM 0 HD2 ARG P 24 14.230 3.297 -6.255 1.00 0.00 H new ATOM 0 HD3 ARG P 24 13.960 1.761 -5.456 1.00 0.00 H new ATOM 0 HE ARG P 24 14.420 2.213 -8.278 1.00 0.00 H new ATOM 0 HH11 ARG P 24 12.704 -0.037 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG P 24 12.805 -1.333 -7.353 1.00 0.00 H new ATOM 0 HH21 ARG P 24 14.525 0.520 -9.692 1.00 0.00 H new ATOM 0 HH22 ARG P 24 13.793 -1.032 -9.270 1.00 0.00 H new ATOM 445 N TYR P 25 9.764 6.173 -3.829 1.00 0.00 N ATOM 446 CA TYR P 25 9.548 7.242 -2.848 1.00 0.00 C ATOM 447 C TYR P 25 8.106 7.807 -2.934 1.00 0.00 C ATOM 448 O TYR P 25 7.912 8.971 -3.294 1.00 0.00 O ATOM 449 CB TYR P 25 10.668 8.297 -3.004 1.00 0.00 C ATOM 450 CG TYR P 25 10.984 8.739 -4.430 1.00 0.00 C ATOM 451 CD1 TYR P 25 11.907 8.005 -5.203 1.00 0.00 C ATOM 452 CD2 TYR P 25 10.371 9.883 -4.981 1.00 0.00 C ATOM 453 CE1 TYR P 25 12.198 8.394 -6.524 1.00 0.00 C ATOM 454 CE2 TYR P 25 10.659 10.278 -6.303 1.00 0.00 C ATOM 455 CZ TYR P 25 11.572 9.531 -7.081 1.00 0.00 C ATOM 456 OH TYR P 25 11.856 9.901 -8.360 1.00 0.00 O ATOM 0 H TYR P 25 9.500 6.461 -4.771 1.00 0.00 H new ATOM 0 HA TYR P 25 9.620 6.851 -1.833 1.00 0.00 H new ATOM 0 HB2 TYR P 25 10.391 9.178 -2.426 1.00 0.00 H new ATOM 0 HB3 TYR P 25 11.579 7.897 -2.559 1.00 0.00 H new ATOM 0 HD1 TYR P 25 12.394 7.139 -4.779 1.00 0.00 H new ATOM 0 HD2 TYR P 25 9.677 10.460 -4.387 1.00 0.00 H new ATOM 0 HE1 TYR P 25 12.901 7.823 -7.112 1.00 0.00 H new ATOM 0 HE2 TYR P 25 10.182 11.152 -6.721 1.00 0.00 H new ATOM 0 HH TYR P 25 11.341 10.702 -8.591 1.00 0.00 H new ATOM 466 N PRO P 26 7.065 6.996 -2.636 1.00 0.00 N ATOM 467 CA PRO P 26 5.671 7.448 -2.656 1.00 0.00 C ATOM 468 C PRO P 26 5.414 8.540 -1.605 1.00 0.00 C ATOM 469 O PRO P 26 5.980 8.504 -0.509 1.00 0.00 O ATOM 470 CB PRO P 26 4.824 6.196 -2.398 1.00 0.00 C ATOM 471 CG PRO P 26 5.759 5.271 -1.623 1.00 0.00 C ATOM 472 CD PRO P 26 7.143 5.618 -2.163 1.00 0.00 C ATOM 0 HA PRO P 26 5.415 7.906 -3.612 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.929 6.431 -1.823 1.00 0.00 H new ATOM 0 HB3 PRO P 26 4.493 5.739 -3.330 1.00 0.00 H new ATOM 0 HG2 PRO P 26 5.694 5.444 -0.549 1.00 0.00 H new ATOM 0 HG3 PRO P 26 5.515 4.222 -1.792 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.900 5.516 -1.386 1.00 0.00 H new ATOM 0 HD3 PRO P 26 7.425 4.945 -2.972 1.00 0.00 H new ATOM 480 N ASP P 27 4.538 9.496 -1.914 1.00 0.00 N ATOM 481 CA ASP P 27 4.150 10.575 -0.992 1.00 0.00 C ATOM 482 C ASP P 27 3.075 10.102 0.012 1.00 0.00 C ATOM 483 O ASP P 27 2.478 9.040 -0.183 1.00 0.00 O ATOM 484 CB ASP P 27 3.702 11.796 -1.817 1.00 0.00 C ATOM 485 CG ASP P 27 3.768 13.130 -1.050 1.00 0.00 C ATOM 486 OD1 ASP P 27 4.304 13.165 0.083 1.00 0.00 O ATOM 487 OD2 ASP P 27 3.311 14.158 -1.604 1.00 0.00 O ATOM 0 H ASP P 27 4.071 9.548 -2.819 1.00 0.00 H new ATOM 0 HA ASP P 27 5.007 10.867 -0.385 1.00 0.00 H new ATOM 0 HB2 ASP P 27 4.327 11.869 -2.707 1.00 0.00 H new ATOM 0 HB3 ASP P 27 2.679 11.635 -2.158 1.00 0.00 H new ATOM 492 N MET P 28 2.792 10.844 1.091 1.00 0.00 N ATOM 493 CA MET P 28 1.869 10.353 2.136 1.00 0.00 C ATOM 494 C MET P 28 0.429 10.140 1.633 1.00 0.00 C ATOM 495 O MET P 28 -0.261 9.227 2.088 1.00 0.00 O ATOM 496 CB MET P 28 1.922 11.210 3.415 1.00 0.00 C ATOM 497 CG MET P 28 1.202 12.568 3.385 1.00 0.00 C ATOM 498 SD MET P 28 2.078 13.935 2.576 1.00 0.00 S ATOM 499 CE MET P 28 1.022 14.230 1.131 1.00 0.00 C ATOM 0 H MET P 28 3.179 11.771 1.267 1.00 0.00 H new ATOM 0 HA MET P 28 2.234 9.362 2.405 1.00 0.00 H new ATOM 0 HB2 MET P 28 1.501 10.623 4.232 1.00 0.00 H new ATOM 0 HB3 MET P 28 2.969 11.389 3.658 1.00 0.00 H new ATOM 0 HG2 MET P 28 0.243 12.434 2.884 1.00 0.00 H new ATOM 0 HG3 MET P 28 0.987 12.862 4.412 1.00 0.00 H new ATOM 0 HE1 MET P 28 1.076 15.282 0.850 1.00 0.00 H new ATOM 0 HE2 MET P 28 1.363 13.614 0.299 1.00 0.00 H new ATOM 0 HE3 MET P 28 -0.009 13.972 1.375 1.00 0.00 H new ATOM 509 N SER P 29 0.000 10.920 0.638 1.00 0.00 N ATOM 510 CA SER P 29 -1.264 10.737 -0.086 1.00 0.00 C ATOM 511 C SER P 29 -1.237 9.487 -0.973 1.00 0.00 C ATOM 512 O SER P 29 -2.179 8.697 -0.941 1.00 0.00 O ATOM 513 CB SER P 29 -1.562 11.986 -0.923 1.00 0.00 C ATOM 514 OG SER P 29 -0.427 12.350 -1.698 1.00 0.00 O ATOM 0 H SER P 29 0.537 11.720 0.303 1.00 0.00 H new ATOM 0 HA SER P 29 -2.058 10.593 0.647 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.412 11.797 -1.579 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.842 12.811 -0.268 1.00 0.00 H new ATOM 0 HG SER P 29 -0.635 13.148 -2.228 1.00 0.00 H new ATOM 520 N THR P 30 -0.132 9.241 -1.688 1.00 0.00 N ATOM 521 CA THR P 30 0.094 8.018 -2.477 1.00 0.00 C ATOM 522 C THR P 30 0.012 6.772 -1.591 1.00 0.00 C ATOM 523 O THR P 30 -0.699 5.824 -1.927 1.00 0.00 O ATOM 524 CB THR P 30 1.474 8.041 -3.165 1.00 0.00 C ATOM 525 OG1 THR P 30 1.762 9.298 -3.741 1.00 0.00 O ATOM 526 CG2 THR P 30 1.600 6.990 -4.268 1.00 0.00 C ATOM 0 H THR P 30 0.647 9.898 -1.737 1.00 0.00 H new ATOM 0 HA THR P 30 -0.687 7.982 -3.236 1.00 0.00 H new ATOM 0 HB THR P 30 2.184 7.822 -2.368 1.00 0.00 H new ATOM 0 HG1 THR P 30 2.566 9.226 -4.297 1.00 0.00 H new ATOM 0 HG21 THR P 30 2.591 7.052 -4.718 1.00 0.00 H new ATOM 0 HG22 THR P 30 1.456 5.997 -3.843 1.00 0.00 H new ATOM 0 HG23 THR P 30 0.843 7.171 -5.031 1.00 0.00 H new ATOM 534 N ARG P 31 0.682 6.791 -0.429 1.00 0.00 N ATOM 535 CA ARG P 31 0.681 5.688 0.550 1.00 0.00 C ATOM 536 C ARG P 31 -0.712 5.442 1.131 1.00 0.00 C ATOM 537 O ARG P 31 -1.101 4.291 1.290 1.00 0.00 O ATOM 538 CB ARG P 31 1.691 5.969 1.682 1.00 0.00 C ATOM 539 CG ARG P 31 3.146 5.986 1.191 1.00 0.00 C ATOM 540 CD ARG P 31 4.128 6.329 2.320 1.00 0.00 C ATOM 541 NE ARG P 31 5.380 6.878 1.765 1.00 0.00 N ATOM 542 CZ ARG P 31 6.623 6.701 2.163 1.00 0.00 C ATOM 543 NH1 ARG P 31 6.941 5.958 3.183 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.578 7.296 1.513 1.00 0.00 N ATOM 0 H ARG P 31 1.250 7.586 -0.136 1.00 0.00 H new ATOM 0 HA ARG P 31 0.982 4.784 0.021 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.456 6.929 2.142 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.583 5.210 2.456 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.399 5.012 0.773 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.249 6.714 0.387 1.00 0.00 H new ATOM 0 HD2 ARG P 31 3.675 7.053 2.997 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.344 5.436 2.906 1.00 0.00 H new ATOM 0 HE ARG P 31 5.266 7.484 0.953 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.212 5.481 3.714 1.00 0.00 H new ATOM 0 HH12 ARG P 31 7.919 5.852 3.452 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.358 7.887 0.711 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.548 7.172 1.805 1.00 0.00 H new ATOM 558 N GLU P 32 -1.484 6.492 1.405 1.00 0.00 N ATOM 559 CA GLU P 32 -2.857 6.360 1.907 1.00 0.00 C ATOM 560 C GLU P 32 -3.833 5.826 0.841 1.00 0.00 C ATOM 561 O GLU P 32 -4.681 4.991 1.158 1.00 0.00 O ATOM 562 CB GLU P 32 -3.315 7.709 2.485 1.00 0.00 C ATOM 563 CG GLU P 32 -4.689 7.633 3.163 1.00 0.00 C ATOM 564 CD GLU P 32 -5.079 8.990 3.783 1.00 0.00 C ATOM 565 OE1 GLU P 32 -5.554 9.885 3.044 1.00 0.00 O ATOM 566 OE2 GLU P 32 -4.930 9.166 5.018 1.00 0.00 O ATOM 0 H GLU P 32 -1.179 7.458 1.287 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.862 5.612 2.700 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.578 8.058 3.208 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -3.351 8.448 1.685 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -5.442 7.333 2.434 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -4.673 6.867 3.938 1.00 0.00 H new ATOM 573 N GLU P 33 -3.695 6.229 -0.427 1.00 0.00 N ATOM 574 CA GLU P 33 -4.507 5.675 -1.521 1.00 0.00 C ATOM 575 C GLU P 33 -4.221 4.182 -1.736 1.00 0.00 C ATOM 576 O GLU P 33 -5.153 3.376 -1.741 1.00 0.00 O ATOM 577 CB GLU P 33 -4.305 6.455 -2.829 1.00 0.00 C ATOM 578 CG GLU P 33 -5.000 7.822 -2.798 1.00 0.00 C ATOM 579 CD GLU P 33 -4.864 8.545 -4.152 1.00 0.00 C ATOM 580 OE1 GLU P 33 -3.795 9.142 -4.430 1.00 0.00 O ATOM 581 OE2 GLU P 33 -5.837 8.540 -4.947 1.00 0.00 O ATOM 0 H GLU P 33 -3.026 6.940 -0.724 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.550 5.781 -1.224 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.239 6.595 -3.006 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -4.693 5.870 -3.663 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -6.055 7.692 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -4.566 8.436 -2.009 1.00 0.00 H new ATOM 588 N ILE P 34 -2.949 3.771 -1.824 1.00 0.00 N ATOM 589 CA ILE P 34 -2.625 2.342 -1.965 1.00 0.00 C ATOM 590 C ILE P 34 -2.967 1.540 -0.697 1.00 0.00 C ATOM 591 O ILE P 34 -3.265 0.350 -0.799 1.00 0.00 O ATOM 592 CB ILE P 34 -1.189 2.102 -2.485 1.00 0.00 C ATOM 593 CG1 ILE P 34 -0.061 2.465 -1.506 1.00 0.00 C ATOM 594 CG2 ILE P 34 -0.953 2.857 -3.802 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.207 1.400 -0.445 1.00 0.00 C ATOM 0 H ILE P 34 -2.140 4.392 -1.801 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.276 1.948 -2.746 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.138 1.022 -2.627 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.855 2.639 -2.071 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.312 3.402 -1.010 1.00 0.00 H new ATOM 0 HG21 ILE P 34 0.064 2.674 -4.149 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -1.662 2.508 -4.553 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.094 3.926 -3.639 1.00 0.00 H new ATOM 0 HD11 ILE P 34 1.016 1.731 0.206 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.694 1.242 0.147 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.491 0.466 -0.930 1.00 0.00 H new ATOM 607 N ALA P 35 -3.011 2.175 0.482 1.00 0.00 N ATOM 608 CA ALA P 35 -3.453 1.539 1.723 1.00 0.00 C ATOM 609 C ALA P 35 -4.941 1.159 1.662 1.00 0.00 C ATOM 610 O ALA P 35 -5.278 0.011 1.940 1.00 0.00 O ATOM 611 CB ALA P 35 -3.148 2.438 2.929 1.00 0.00 C ATOM 0 H ALA P 35 -2.738 3.151 0.599 1.00 0.00 H new ATOM 0 HA ALA P 35 -2.893 0.612 1.846 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.484 1.948 3.843 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -2.074 2.617 2.987 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.669 3.389 2.815 1.00 0.00 H new ATOM 617 N VAL P 36 -5.836 2.057 1.225 1.00 0.00 N ATOM 618 CA VAL P 36 -7.266 1.714 1.073 1.00 0.00 C ATOM 619 C VAL P 36 -7.517 0.712 -0.063 1.00 0.00 C ATOM 620 O VAL P 36 -8.413 -0.123 0.056 1.00 0.00 O ATOM 621 CB VAL P 36 -8.192 2.943 0.963 1.00 0.00 C ATOM 622 CG1 VAL P 36 -8.122 3.805 2.227 1.00 0.00 C ATOM 623 CG2 VAL P 36 -7.913 3.856 -0.230 1.00 0.00 C ATOM 0 H VAL P 36 -5.603 3.017 0.972 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.534 1.219 2.006 1.00 0.00 H new ATOM 0 HB VAL P 36 -9.182 2.508 0.825 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -8.785 4.663 2.119 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -8.431 3.213 3.089 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -7.100 4.153 2.374 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.614 4.690 -0.221 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -6.894 4.238 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -8.031 3.292 -1.155 1.00 0.00 H new ATOM 633 N TRP P 37 -6.692 0.711 -1.120 1.00 0.00 N ATOM 634 CA TRP P 37 -6.765 -0.277 -2.213 1.00 0.00 C ATOM 635 C TRP P 37 -6.287 -1.683 -1.793 1.00 0.00 C ATOM 636 O TRP P 37 -6.770 -2.681 -2.330 1.00 0.00 O ATOM 637 CB TRP P 37 -5.963 0.231 -3.425 1.00 0.00 C ATOM 638 CG TRP P 37 -6.336 1.568 -3.999 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.446 2.277 -3.701 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.581 2.405 -4.932 1.00 0.00 C ATOM 641 NE1 TRP P 37 -7.414 3.503 -4.331 1.00 0.00 N ATOM 642 CE2 TRP P 37 -6.290 3.632 -5.119 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.361 2.258 -5.631 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -5.814 4.658 -5.949 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -3.875 3.281 -6.468 1.00 0.00 C ATOM 646 CH2 TRP P 37 -4.595 4.480 -6.626 1.00 0.00 C ATOM 0 H TRP P 37 -5.949 1.399 -1.244 1.00 0.00 H new ATOM 0 HA TRP P 37 -7.816 -0.383 -2.483 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -4.912 0.270 -3.139 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -6.050 -0.511 -4.219 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -8.245 1.933 -3.061 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -8.130 4.222 -4.227 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -3.792 1.346 -5.521 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -6.377 5.572 -6.066 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -2.941 3.144 -6.993 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -4.212 5.261 -7.266 1.00 0.00 H new ATOM 657 N THR P 38 -5.386 -1.774 -0.807 1.00 0.00 N ATOM 658 CA THR P 38 -4.910 -3.034 -0.188 1.00 0.00 C ATOM 659 C THR P 38 -5.615 -3.376 1.137 1.00 0.00 C ATOM 660 O THR P 38 -5.323 -4.405 1.748 1.00 0.00 O ATOM 661 CB THR P 38 -3.382 -3.023 0.007 1.00 0.00 C ATOM 662 OG1 THR P 38 -2.976 -1.903 0.755 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.619 -3.005 -1.318 1.00 0.00 C ATOM 0 H THR P 38 -4.948 -0.948 -0.399 1.00 0.00 H new ATOM 0 HA THR P 38 -5.174 -3.821 -0.894 1.00 0.00 H new ATOM 0 HB THR P 38 -3.147 -3.945 0.538 1.00 0.00 H new ATOM 0 HG1 THR P 38 -3.088 -1.092 0.217 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.547 -2.998 -1.121 1.00 0.00 H new ATOM 0 HG22 THR P 38 -2.875 -3.892 -1.898 1.00 0.00 H new ATOM 0 HG23 THR P 38 -2.890 -2.112 -1.882 1.00 0.00 H new ATOM 671 N ASN P 39 -6.560 -2.540 1.581 1.00 0.00 N ATOM 672 CA ASN P 39 -7.252 -2.595 2.878 1.00 0.00 C ATOM 673 C ASN P 39 -6.321 -2.563 4.122 1.00 0.00 C ATOM 674 O ASN P 39 -6.679 -3.046 5.200 1.00 0.00 O ATOM 675 CB ASN P 39 -8.277 -3.749 2.857 1.00 0.00 C ATOM 676 CG ASN P 39 -9.370 -3.625 3.906 1.00 0.00 C ATOM 677 OD1 ASN P 39 -9.576 -2.592 4.530 1.00 0.00 O ATOM 678 ND2 ASN P 39 -10.127 -4.675 4.126 1.00 0.00 N ATOM 0 H ASN P 39 -6.883 -1.758 1.011 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.801 -1.662 3.006 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -8.738 -3.794 1.870 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -7.750 -4.692 3.006 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -10.880 -4.626 4.812 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -9.962 -5.540 3.610 1.00 0.00 H new ATOM 685 N LEU P 40 -5.126 -1.984 3.973 1.00 0.00 N ATOM 686 CA LEU P 40 -4.147 -1.707 5.033 1.00 0.00 C ATOM 687 C LEU P 40 -4.345 -0.295 5.629 1.00 0.00 C ATOM 688 O LEU P 40 -5.187 0.481 5.169 1.00 0.00 O ATOM 689 CB LEU P 40 -2.728 -1.862 4.438 1.00 0.00 C ATOM 690 CG LEU P 40 -2.361 -3.267 3.925 1.00 0.00 C ATOM 691 CD1 LEU P 40 -0.966 -3.228 3.301 1.00 0.00 C ATOM 692 CD2 LEU P 40 -2.333 -4.297 5.054 1.00 0.00 C ATOM 0 H LEU P 40 -4.795 -1.678 3.058 1.00 0.00 H new ATOM 0 HA LEU P 40 -4.287 -2.415 5.850 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.622 -1.157 3.614 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -2.003 -1.574 5.199 1.00 0.00 H new ATOM 0 HG LEU P 40 -3.120 -3.556 3.198 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -0.703 -4.221 2.937 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -0.959 -2.523 2.470 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -0.241 -2.912 4.051 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -2.070 -5.274 4.649 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.593 -4.002 5.798 1.00 0.00 H new ATOM 0 HD23 LEU P 40 -3.316 -4.351 5.522 1.00 0.00 H new ATOM 704 N THR P 41 -3.549 0.057 6.645 1.00 0.00 N ATOM 705 CA THR P 41 -3.437 1.431 7.174 1.00 0.00 C ATOM 706 C THR P 41 -2.217 2.140 6.578 1.00 0.00 C ATOM 707 O THR P 41 -1.220 1.502 6.229 1.00 0.00 O ATOM 708 CB THR P 41 -3.371 1.473 8.711 1.00 0.00 C ATOM 709 OG1 THR P 41 -2.180 0.877 9.179 1.00 0.00 O ATOM 710 CG2 THR P 41 -4.551 0.760 9.371 1.00 0.00 C ATOM 0 H THR P 41 -2.953 -0.611 7.134 1.00 0.00 H new ATOM 0 HA THR P 41 -4.345 1.955 6.875 1.00 0.00 H new ATOM 0 HB THR P 41 -3.404 2.528 8.982 1.00 0.00 H new ATOM 0 HG1 THR P 41 -2.157 0.916 10.158 1.00 0.00 H new ATOM 0 HG21 THR P 41 -4.453 0.821 10.455 1.00 0.00 H new ATOM 0 HG22 THR P 41 -5.482 1.236 9.064 1.00 0.00 H new ATOM 0 HG23 THR P 41 -4.561 -0.286 9.066 1.00 0.00 H new ATOM 718 N GLU P 42 -2.254 3.472 6.482 1.00 0.00 N ATOM 719 CA GLU P 42 -1.121 4.253 5.952 1.00 0.00 C ATOM 720 C GLU P 42 0.145 4.146 6.824 1.00 0.00 C ATOM 721 O GLU P 42 1.257 4.232 6.303 1.00 0.00 O ATOM 722 CB GLU P 42 -1.546 5.706 5.682 1.00 0.00 C ATOM 723 CG GLU P 42 -1.944 6.548 6.908 1.00 0.00 C ATOM 724 CD GLU P 42 -0.759 7.350 7.476 1.00 0.00 C ATOM 725 OE1 GLU P 42 -0.337 8.352 6.854 1.00 0.00 O ATOM 726 OE2 GLU P 42 -0.210 6.982 8.538 1.00 0.00 O ATOM 0 H GLU P 42 -3.055 4.037 6.763 1.00 0.00 H new ATOM 0 HA GLU P 42 -0.837 3.812 4.997 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -0.725 6.212 5.173 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.389 5.691 4.991 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.744 7.234 6.630 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.341 5.892 7.683 1.00 0.00 H new ATOM 733 N ALA P 43 -0.007 3.866 8.123 1.00 0.00 N ATOM 734 CA ALA P 43 1.109 3.642 9.039 1.00 0.00 C ATOM 735 C ALA P 43 1.769 2.266 8.831 1.00 0.00 C ATOM 736 O ALA P 43 2.997 2.171 8.764 1.00 0.00 O ATOM 737 CB ALA P 43 0.607 3.828 10.476 1.00 0.00 C ATOM 0 H ALA P 43 -0.921 3.788 8.570 1.00 0.00 H new ATOM 0 HA ALA P 43 1.891 4.372 8.832 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.429 3.664 11.173 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.224 4.841 10.599 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -0.189 3.112 10.679 1.00 0.00 H new ATOM 743 N ARG P 44 0.971 1.204 8.644 1.00 0.00 N ATOM 744 CA ARG P 44 1.463 -0.146 8.306 1.00 0.00 C ATOM 745 C ARG P 44 2.162 -0.163 6.942 1.00 0.00 C ATOM 746 O ARG P 44 3.216 -0.779 6.791 1.00 0.00 O ATOM 747 CB ARG P 44 0.271 -1.114 8.382 1.00 0.00 C ATOM 748 CG ARG P 44 0.644 -2.578 8.123 1.00 0.00 C ATOM 749 CD ARG P 44 -0.542 -3.478 8.488 1.00 0.00 C ATOM 750 NE ARG P 44 -0.265 -4.890 8.170 1.00 0.00 N ATOM 751 CZ ARG P 44 -0.963 -5.938 8.563 1.00 0.00 C ATOM 752 NH1 ARG P 44 -2.067 -5.829 9.243 1.00 0.00 N ATOM 753 NH2 ARG P 44 -0.547 -7.134 8.284 1.00 0.00 N ATOM 0 H ARG P 44 -0.045 1.256 8.723 1.00 0.00 H new ATOM 0 HA ARG P 44 2.224 -0.465 9.019 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -0.187 -1.035 9.368 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -0.481 -0.807 7.656 1.00 0.00 H new ATOM 0 HG2 ARG P 44 0.911 -2.717 7.075 1.00 0.00 H new ATOM 0 HG3 ARG P 44 1.518 -2.852 8.714 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -0.761 -3.379 9.551 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -1.430 -3.149 7.947 1.00 0.00 H new ATOM 0 HE ARG P 44 0.550 -5.076 7.586 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.424 -4.906 9.492 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -2.576 -6.666 9.527 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.319 -7.264 7.761 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -1.086 -7.945 8.587 1.00 0.00 H new ATOM 767 N VAL P 45 1.632 0.596 5.985 1.00 0.00 N ATOM 768 CA VAL P 45 2.257 0.851 4.676 1.00 0.00 C ATOM 769 C VAL P 45 3.575 1.629 4.805 1.00 0.00 C ATOM 770 O VAL P 45 4.553 1.275 4.149 1.00 0.00 O ATOM 771 CB VAL P 45 1.239 1.564 3.766 1.00 0.00 C ATOM 772 CG1 VAL P 45 1.870 2.233 2.548 1.00 0.00 C ATOM 773 CG2 VAL P 45 0.202 0.544 3.278 1.00 0.00 C ATOM 0 H VAL P 45 0.733 1.066 6.095 1.00 0.00 H new ATOM 0 HA VAL P 45 2.528 -0.101 4.219 1.00 0.00 H new ATOM 0 HB VAL P 45 0.784 2.352 4.366 1.00 0.00 H new ATOM 0 HG11 VAL P 45 1.093 2.714 1.954 1.00 0.00 H new ATOM 0 HG12 VAL P 45 2.591 2.981 2.877 1.00 0.00 H new ATOM 0 HG13 VAL P 45 2.377 1.482 1.942 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -0.522 1.042 2.633 1.00 0.00 H new ATOM 0 HG22 VAL P 45 0.704 -0.246 2.719 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -0.313 0.110 4.135 1.00 0.00 H new ATOM 783 N ARG P 46 3.659 2.642 5.679 1.00 0.00 N ATOM 784 CA ARG P 46 4.908 3.385 5.934 1.00 0.00 C ATOM 785 C ARG P 46 6.007 2.489 6.512 1.00 0.00 C ATOM 786 O ARG P 46 7.149 2.576 6.064 1.00 0.00 O ATOM 787 CB ARG P 46 4.592 4.600 6.821 1.00 0.00 C ATOM 788 CG ARG P 46 5.793 5.540 7.022 1.00 0.00 C ATOM 789 CD ARG P 46 5.418 6.782 7.845 1.00 0.00 C ATOM 790 NE ARG P 46 4.446 7.643 7.137 1.00 0.00 N ATOM 791 CZ ARG P 46 3.146 7.745 7.363 1.00 0.00 C ATOM 792 NH1 ARG P 46 2.552 7.117 8.335 1.00 0.00 N ATOM 793 NH2 ARG P 46 2.405 8.482 6.594 1.00 0.00 N ATOM 0 H ARG P 46 2.866 2.971 6.230 1.00 0.00 H new ATOM 0 HA ARG P 46 5.312 3.746 4.988 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.771 5.162 6.375 1.00 0.00 H new ATOM 0 HB3 ARG P 46 4.247 4.250 7.794 1.00 0.00 H new ATOM 0 HG2 ARG P 46 6.596 5.001 7.524 1.00 0.00 H new ATOM 0 HG3 ARG P 46 6.177 5.851 6.050 1.00 0.00 H new ATOM 0 HD2 ARG P 46 4.997 6.470 8.801 1.00 0.00 H new ATOM 0 HD3 ARG P 46 6.318 7.356 8.065 1.00 0.00 H new ATOM 0 HE ARG P 46 4.821 8.225 6.388 1.00 0.00 H new ATOM 0 HH11 ARG P 46 3.091 6.517 8.959 1.00 0.00 H new ATOM 0 HH12 ARG P 46 1.547 7.225 8.473 1.00 0.00 H new ATOM 0 HH21 ARG P 46 2.824 8.985 5.812 1.00 0.00 H new ATOM 0 HH22 ARG P 46 1.403 8.558 6.771 1.00 0.00 H new ATOM 807 N VAL P 47 5.664 1.577 7.425 1.00 0.00 N ATOM 808 CA VAL P 47 6.588 0.543 7.936 1.00 0.00 C ATOM 809 C VAL P 47 7.027 -0.416 6.820 1.00 0.00 C ATOM 810 O VAL P 47 8.215 -0.724 6.717 1.00 0.00 O ATOM 811 CB VAL P 47 5.963 -0.214 9.128 1.00 0.00 C ATOM 812 CG1 VAL P 47 6.820 -1.399 9.599 1.00 0.00 C ATOM 813 CG2 VAL P 47 5.794 0.724 10.332 1.00 0.00 C ATOM 0 H VAL P 47 4.732 1.529 7.838 1.00 0.00 H new ATOM 0 HA VAL P 47 7.486 1.044 8.299 1.00 0.00 H new ATOM 0 HB VAL P 47 5.003 -0.585 8.769 1.00 0.00 H new ATOM 0 HG11 VAL P 47 6.330 -1.892 10.438 1.00 0.00 H new ATOM 0 HG12 VAL P 47 6.940 -2.109 8.781 1.00 0.00 H new ATOM 0 HG13 VAL P 47 7.800 -1.038 9.912 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.352 0.174 11.163 1.00 0.00 H new ATOM 0 HG22 VAL P 47 6.768 1.112 10.631 1.00 0.00 H new ATOM 0 HG23 VAL P 47 5.142 1.553 10.058 1.00 0.00 H new ATOM 823 N TRP P 48 6.114 -0.831 5.932 1.00 0.00 N ATOM 824 CA TRP P 48 6.456 -1.669 4.774 1.00 0.00 C ATOM 825 C TRP P 48 7.462 -0.980 3.841 1.00 0.00 C ATOM 826 O TRP P 48 8.475 -1.584 3.487 1.00 0.00 O ATOM 827 CB TRP P 48 5.184 -2.083 4.018 1.00 0.00 C ATOM 828 CG TRP P 48 5.392 -3.166 3.002 1.00 0.00 C ATOM 829 CD1 TRP P 48 5.125 -4.478 3.202 1.00 0.00 C ATOM 830 CD2 TRP P 48 5.924 -3.072 1.639 1.00 0.00 C ATOM 831 NE1 TRP P 48 5.463 -5.199 2.075 1.00 0.00 N ATOM 832 CE2 TRP P 48 5.969 -4.388 1.083 1.00 0.00 C ATOM 833 CE3 TRP P 48 6.373 -2.017 0.812 1.00 0.00 C ATOM 834 CZ2 TRP P 48 6.448 -4.647 -0.211 1.00 0.00 C ATOM 835 CZ3 TRP P 48 6.862 -2.266 -0.486 1.00 0.00 C ATOM 836 CH2 TRP P 48 6.908 -3.576 -0.995 1.00 0.00 C ATOM 0 H TRP P 48 5.123 -0.597 5.995 1.00 0.00 H new ATOM 0 HA TRP P 48 6.943 -2.569 5.149 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.439 -2.417 4.740 1.00 0.00 H new ATOM 0 HB3 TRP P 48 4.772 -1.207 3.518 1.00 0.00 H new ATOM 0 HD1 TRP P 48 4.710 -4.897 4.107 1.00 0.00 H new ATOM 0 HE1 TRP P 48 5.352 -6.209 1.987 1.00 0.00 H new ATOM 0 HE3 TRP P 48 6.341 -1.003 1.181 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 6.463 -5.655 -0.598 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 7.205 -1.443 -1.096 1.00 0.00 H new ATOM 0 HH2 TRP P 48 7.296 -3.758 -1.986 1.00 0.00 H new ATOM 847 N PHE P 49 7.256 0.299 3.500 1.00 0.00 N ATOM 848 CA PHE P 49 8.202 1.055 2.668 1.00 0.00 C ATOM 849 C PHE P 49 9.537 1.329 3.369 1.00 0.00 C ATOM 850 O PHE P 49 10.579 1.226 2.720 1.00 0.00 O ATOM 851 CB PHE P 49 7.565 2.354 2.152 1.00 0.00 C ATOM 852 CG PHE P 49 6.623 2.138 0.983 1.00 0.00 C ATOM 853 CD1 PHE P 49 7.117 1.594 -0.220 1.00 0.00 C ATOM 854 CD2 PHE P 49 5.260 2.467 1.092 1.00 0.00 C ATOM 855 CE1 PHE P 49 6.243 1.331 -1.287 1.00 0.00 C ATOM 856 CE2 PHE P 49 4.390 2.220 0.016 1.00 0.00 C ATOM 857 CZ PHE P 49 4.878 1.627 -1.160 1.00 0.00 C ATOM 0 H PHE P 49 6.438 0.835 3.789 1.00 0.00 H new ATOM 0 HA PHE P 49 8.435 0.421 1.813 1.00 0.00 H new ATOM 0 HB2 PHE P 49 7.019 2.831 2.966 1.00 0.00 H new ATOM 0 HB3 PHE P 49 8.354 3.043 1.851 1.00 0.00 H new ATOM 0 HD1 PHE P 49 8.171 1.379 -0.321 1.00 0.00 H new ATOM 0 HD2 PHE P 49 4.882 2.909 2.002 1.00 0.00 H new ATOM 0 HE1 PHE P 49 6.621 0.902 -2.203 1.00 0.00 H new ATOM 0 HE2 PHE P 49 3.346 2.486 0.094 1.00 0.00 H new ATOM 0 HZ PHE P 49 4.200 1.398 -1.969 1.00 0.00 H new ATOM 867 N LYS P 50 9.542 1.600 4.683 1.00 0.00 N ATOM 868 CA LYS P 50 10.771 1.736 5.490 1.00 0.00 C ATOM 869 C LYS P 50 11.619 0.458 5.451 1.00 0.00 C ATOM 870 O LYS P 50 12.836 0.533 5.277 1.00 0.00 O ATOM 871 CB LYS P 50 10.384 2.134 6.926 1.00 0.00 C ATOM 872 CG LYS P 50 11.605 2.404 7.819 1.00 0.00 C ATOM 873 CD LYS P 50 11.170 2.849 9.223 1.00 0.00 C ATOM 874 CE LYS P 50 12.400 3.092 10.106 1.00 0.00 C ATOM 875 NZ LYS P 50 12.018 3.518 11.478 1.00 0.00 N ATOM 0 H LYS P 50 8.687 1.733 5.223 1.00 0.00 H new ATOM 0 HA LYS P 50 11.396 2.521 5.065 1.00 0.00 H new ATOM 0 HB2 LYS P 50 9.758 3.026 6.895 1.00 0.00 H new ATOM 0 HB3 LYS P 50 9.784 1.339 7.369 1.00 0.00 H new ATOM 0 HG2 LYS P 50 12.214 1.503 7.891 1.00 0.00 H new ATOM 0 HG3 LYS P 50 12.229 3.175 7.366 1.00 0.00 H new ATOM 0 HD2 LYS P 50 10.576 3.760 9.156 1.00 0.00 H new ATOM 0 HD3 LYS P 50 10.535 2.087 9.674 1.00 0.00 H new ATOM 0 HE2 LYS P 50 12.994 2.180 10.161 1.00 0.00 H new ATOM 0 HE3 LYS P 50 13.030 3.856 9.650 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 12.876 3.673 12.045 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 11.472 4.402 11.428 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 11.438 2.778 11.922 1.00 0.00 H new ATOM 889 N ASN P 51 10.978 -0.709 5.526 1.00 0.00 N ATOM 890 CA ASN P 51 11.640 -2.007 5.384 1.00 0.00 C ATOM 891 C ASN P 51 12.115 -2.247 3.938 1.00 0.00 C ATOM 892 O ASN P 51 13.281 -2.583 3.722 1.00 0.00 O ATOM 893 CB ASN P 51 10.683 -3.111 5.879 1.00 0.00 C ATOM 894 CG ASN P 51 10.444 -3.103 7.385 1.00 0.00 C ATOM 895 OD1 ASN P 51 11.102 -2.423 8.162 1.00 0.00 O ATOM 896 ND2 ASN P 51 9.509 -3.897 7.855 1.00 0.00 N ATOM 0 H ASN P 51 9.974 -0.781 5.689 1.00 0.00 H new ATOM 0 HA ASN P 51 12.541 -2.025 5.998 1.00 0.00 H new ATOM 0 HB2 ASN P 51 9.725 -3.001 5.370 1.00 0.00 H new ATOM 0 HB3 ASN P 51 11.087 -4.082 5.592 1.00 0.00 H new ATOM 0 HD21 ASN P 51 9.336 -3.943 8.859 1.00 0.00 H new ATOM 0 HD22 ASN P 51 8.956 -4.467 7.216 1.00 0.00 H new ATOM 903 N ARG P 52 11.255 -2.027 2.932 1.00 0.00 N ATOM 904 CA ARG P 52 11.581 -2.263 1.515 1.00 0.00 C ATOM 905 C ARG P 52 12.729 -1.384 1.019 1.00 0.00 C ATOM 906 O ARG P 52 13.636 -1.916 0.382 1.00 0.00 O ATOM 907 CB ARG P 52 10.310 -2.126 0.649 1.00 0.00 C ATOM 908 CG ARG P 52 10.557 -2.221 -0.871 1.00 0.00 C ATOM 909 CD ARG P 52 11.225 -3.514 -1.368 1.00 0.00 C ATOM 910 NE ARG P 52 10.268 -4.619 -1.558 1.00 0.00 N ATOM 911 CZ ARG P 52 9.941 -5.602 -0.743 1.00 0.00 C ATOM 912 NH1 ARG P 52 10.374 -5.702 0.482 1.00 0.00 N ATOM 913 NH2 ARG P 52 9.155 -6.528 -1.195 1.00 0.00 N ATOM 0 H ARG P 52 10.308 -1.678 3.078 1.00 0.00 H new ATOM 0 HA ARG P 52 11.945 -3.286 1.420 1.00 0.00 H new ATOM 0 HB2 ARG P 52 9.603 -2.904 0.939 1.00 0.00 H new ATOM 0 HB3 ARG P 52 9.838 -1.168 0.868 1.00 0.00 H new ATOM 0 HG2 ARG P 52 9.600 -2.111 -1.382 1.00 0.00 H new ATOM 0 HG3 ARG P 52 11.178 -1.377 -1.171 1.00 0.00 H new ATOM 0 HD2 ARG P 52 11.734 -3.315 -2.311 1.00 0.00 H new ATOM 0 HD3 ARG P 52 11.988 -3.820 -0.653 1.00 0.00 H new ATOM 0 HE ARG P 52 9.786 -4.624 -2.457 1.00 0.00 H new ATOM 0 HH11 ARG P 52 11.003 -4.994 0.860 1.00 0.00 H new ATOM 0 HH12 ARG P 52 10.083 -6.488 1.063 1.00 0.00 H new ATOM 0 HH21 ARG P 52 8.810 -6.481 -2.154 1.00 0.00 H new ATOM 0 HH22 ARG P 52 8.881 -7.304 -0.592 1.00 0.00 H new