USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 9 ASN : amide:sc= -2.92! C(o=-2.9!,f=-8.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 143:sc= -0.448 (180deg=-1.76!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 130:sc= -2.29! USER MOD Single : A 30 ASN : amide:sc= 0.0685 X(o=0.068,f=-0.39) USER MOD Single : A 33 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.77 K(o=-0.77,f=-1.9) USER MOD Single : A 45 LYS NZ :NH3+ 161:sc= -2.08 (180deg=-2.94!) USER MOD Single : A 46 ASN : amide:sc= -2.16 X(o=-2.2,f=-1.9) USER MOD Single : A 50 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.134) USER MOD Single : A 52 HIS :FLIP no HE2:sc= -11! C(o=-15!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.350 8.822 4.377 1.00 0.00 N ATOM 150 CA ASN A 9 -0.415 8.798 5.652 1.00 0.00 C ATOM 151 C ASN A 9 -1.358 7.595 5.648 1.00 0.00 C ATOM 152 O ASN A 9 -1.410 6.830 6.592 1.00 0.00 O ATOM 153 CB ASN A 9 -1.228 10.090 5.779 1.00 0.00 C ATOM 154 CG ASN A 9 -2.204 10.200 4.603 1.00 0.00 C ATOM 155 OD1 ASN A 9 -3.402 10.211 4.797 1.00 0.00 O ATOM 156 ND2 ASN A 9 -1.739 10.286 3.384 1.00 0.00 N ATOM 0 HA ASN A 9 0.272 8.719 6.495 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.776 10.096 6.721 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.561 10.952 5.793 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.383 10.362 2.597 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.732 10.277 3.220 1.00 0.00 H new ATOM 163 N ALA A 10 -2.098 7.415 4.588 1.00 0.00 N ATOM 164 CA ALA A 10 -3.027 6.258 4.520 1.00 0.00 C ATOM 165 C ALA A 10 -2.237 5.013 4.119 1.00 0.00 C ATOM 166 O ALA A 10 -2.673 3.898 4.318 1.00 0.00 O ATOM 167 CB ALA A 10 -4.116 6.536 3.480 1.00 0.00 C ATOM 0 H ALA A 10 -2.097 8.021 3.767 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.495 6.100 5.492 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.797 5.687 3.431 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.671 7.430 3.764 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.656 6.689 2.504 1.00 0.00 H new ATOM 173 N LYS A 11 -1.075 5.197 3.553 1.00 0.00 N ATOM 174 CA LYS A 11 -0.256 4.024 3.137 1.00 0.00 C ATOM 175 C LYS A 11 0.369 3.373 4.368 1.00 0.00 C ATOM 176 O LYS A 11 0.857 2.267 4.309 1.00 0.00 O ATOM 177 CB LYS A 11 0.856 4.482 2.194 1.00 0.00 C ATOM 178 CG LYS A 11 1.744 5.501 2.909 1.00 0.00 C ATOM 179 CD LYS A 11 3.127 5.517 2.254 1.00 0.00 C ATOM 180 CE LYS A 11 3.994 4.413 2.863 1.00 0.00 C ATOM 181 NZ LYS A 11 5.411 4.868 2.922 1.00 0.00 N ATOM 0 H LYS A 11 -0.658 6.108 3.361 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.896 3.304 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.451 3.627 1.874 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.426 4.925 1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.293 6.492 2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.832 5.246 3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.033 5.368 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.600 6.488 2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.638 4.167 3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.917 3.505 2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.000 4.117 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.747 5.082 1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.477 5.723 3.510 1.00 0.00 H new ATOM 195 N GLU A 12 0.367 4.048 5.482 1.00 0.00 N ATOM 196 CA GLU A 12 0.966 3.452 6.708 1.00 0.00 C ATOM 197 C GLU A 12 -0.146 2.911 7.609 1.00 0.00 C ATOM 198 O GLU A 12 -0.006 1.879 8.236 1.00 0.00 O ATOM 199 CB GLU A 12 1.764 4.518 7.461 1.00 0.00 C ATOM 200 CG GLU A 12 2.666 3.845 8.496 1.00 0.00 C ATOM 201 CD GLU A 12 3.261 4.910 9.421 1.00 0.00 C ATOM 202 OE1 GLU A 12 3.620 5.964 8.924 1.00 0.00 O ATOM 203 OE2 GLU A 12 3.346 4.651 10.610 1.00 0.00 O ATOM 0 H GLU A 12 -0.022 4.984 5.597 1.00 0.00 H new ATOM 0 HA GLU A 12 1.632 2.637 6.425 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.366 5.098 6.762 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.086 5.215 7.953 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.094 3.121 9.077 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.463 3.295 7.997 1.00 0.00 H new ATOM 210 N ASP A 13 -1.250 3.602 7.681 1.00 0.00 N ATOM 211 CA ASP A 13 -2.370 3.133 8.544 1.00 0.00 C ATOM 212 C ASP A 13 -3.075 1.949 7.876 1.00 0.00 C ATOM 213 O ASP A 13 -3.667 1.114 8.533 1.00 0.00 O ATOM 214 CB ASP A 13 -3.365 4.278 8.743 1.00 0.00 C ATOM 215 CG ASP A 13 -2.739 5.340 9.650 1.00 0.00 C ATOM 216 OD1 ASP A 13 -1.550 5.245 9.904 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.459 6.229 10.073 1.00 0.00 O ATOM 0 H ASP A 13 -1.425 4.472 7.179 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.978 2.816 9.511 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.631 4.716 7.781 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.286 3.901 9.187 1.00 0.00 H new ATOM 222 N ALA A 14 -3.019 1.867 6.574 1.00 0.00 N ATOM 223 CA ALA A 14 -3.688 0.737 5.867 1.00 0.00 C ATOM 224 C ALA A 14 -2.690 -0.401 5.659 1.00 0.00 C ATOM 225 O ALA A 14 -3.007 -1.556 5.840 1.00 0.00 O ATOM 226 CB ALA A 14 -4.186 1.216 4.508 1.00 0.00 C ATOM 0 H ALA A 14 -2.539 2.534 5.969 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.527 0.383 6.466 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.676 0.392 3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.897 2.031 4.647 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.342 1.568 3.915 1.00 0.00 H new ATOM 232 N ILE A 15 -1.489 -0.075 5.276 1.00 0.00 N ATOM 233 CA ILE A 15 -0.451 -1.121 5.053 1.00 0.00 C ATOM 234 C ILE A 15 -0.167 -1.829 6.375 1.00 0.00 C ATOM 235 O ILE A 15 0.179 -2.993 6.416 1.00 0.00 O ATOM 236 CB ILE A 15 0.828 -0.439 4.573 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.654 0.013 3.125 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.009 -1.403 4.664 1.00 0.00 C ATOM 239 CD1 ILE A 15 1.975 0.589 2.621 1.00 0.00 C ATOM 0 H ILE A 15 -1.178 0.881 5.106 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.796 -1.843 4.313 1.00 0.00 H new ATOM 0 HB ILE A 15 1.025 0.425 5.208 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.348 -0.828 2.502 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.134 0.763 3.057 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.914 -0.903 4.319 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.142 -1.719 5.699 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.816 -2.275 4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.859 0.914 1.587 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.260 1.440 3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.750 -0.176 2.676 1.00 0.00 H new ATOM 251 N ALA A 16 -0.300 -1.119 7.455 1.00 0.00 N ATOM 252 CA ALA A 16 -0.028 -1.723 8.794 1.00 0.00 C ATOM 253 C ALA A 16 -1.076 -2.794 9.112 1.00 0.00 C ATOM 254 O ALA A 16 -0.977 -3.499 10.096 1.00 0.00 O ATOM 255 CB ALA A 16 -0.080 -0.630 9.861 1.00 0.00 C ATOM 0 H ALA A 16 -0.587 -0.140 7.473 1.00 0.00 H new ATOM 0 HA ALA A 16 0.960 -2.184 8.784 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.118 -1.067 10.840 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.673 0.128 9.643 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.068 -0.170 9.862 1.00 0.00 H new ATOM 261 N GLU A 17 -2.080 -2.918 8.290 1.00 0.00 N ATOM 262 CA GLU A 17 -3.136 -3.937 8.546 1.00 0.00 C ATOM 263 C GLU A 17 -3.021 -5.065 7.513 1.00 0.00 C ATOM 264 O GLU A 17 -3.711 -6.062 7.594 1.00 0.00 O ATOM 265 CB GLU A 17 -4.513 -3.268 8.440 1.00 0.00 C ATOM 266 CG GLU A 17 -5.597 -4.327 8.228 1.00 0.00 C ATOM 267 CD GLU A 17 -5.583 -5.315 9.398 1.00 0.00 C ATOM 268 OE1 GLU A 17 -5.736 -4.871 10.523 1.00 0.00 O ATOM 269 OE2 GLU A 17 -5.420 -6.496 9.146 1.00 0.00 O ATOM 0 H GLU A 17 -2.215 -2.356 7.450 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.012 -4.357 9.544 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.721 -2.700 9.347 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.519 -2.559 7.612 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.575 -3.851 8.152 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.426 -4.855 7.290 1.00 0.00 H new ATOM 276 N LEU A 18 -2.156 -4.920 6.546 1.00 0.00 N ATOM 277 CA LEU A 18 -2.006 -5.989 5.520 1.00 0.00 C ATOM 278 C LEU A 18 -0.884 -6.933 5.945 1.00 0.00 C ATOM 279 O LEU A 18 -0.980 -8.135 5.809 1.00 0.00 O ATOM 280 CB LEU A 18 -1.652 -5.363 4.170 1.00 0.00 C ATOM 281 CG LEU A 18 -2.925 -4.890 3.467 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.915 -6.053 3.357 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.561 -3.755 4.270 1.00 0.00 C ATOM 0 H LEU A 18 -1.549 -4.110 6.423 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.942 -6.539 5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.973 -4.523 4.316 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.131 -6.090 3.547 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.673 -4.533 2.468 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.821 -5.713 2.856 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.464 -6.862 2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.166 -6.413 4.355 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.468 -3.418 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.810 -4.112 5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.859 -2.925 4.345 1.00 0.00 H new ATOM 295 N LYS A 19 0.183 -6.389 6.457 1.00 0.00 N ATOM 296 CA LYS A 19 1.320 -7.242 6.894 1.00 0.00 C ATOM 297 C LYS A 19 0.826 -8.269 7.914 1.00 0.00 C ATOM 298 O LYS A 19 1.421 -9.313 8.095 1.00 0.00 O ATOM 299 CB LYS A 19 2.396 -6.358 7.524 1.00 0.00 C ATOM 300 CG LYS A 19 1.943 -5.903 8.912 1.00 0.00 C ATOM 301 CD LYS A 19 2.118 -4.390 9.029 1.00 0.00 C ATOM 302 CE LYS A 19 3.575 -4.022 8.747 1.00 0.00 C ATOM 303 NZ LYS A 19 4.388 -4.229 9.979 1.00 0.00 N ATOM 0 H LYS A 19 0.317 -5.387 6.592 1.00 0.00 H new ATOM 0 HA LYS A 19 1.739 -7.767 6.036 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.334 -6.908 7.599 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.585 -5.491 6.890 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.900 -6.174 9.073 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.526 -6.409 9.682 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.460 -3.882 8.324 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.834 -4.056 10.027 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.965 -4.635 7.934 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.643 -2.983 8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.379 -3.979 9.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.020 -3.626 10.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.333 -5.227 10.268 1.00 0.00 H new ATOM 317 N LYS A 20 -0.262 -7.986 8.575 1.00 0.00 N ATOM 318 CA LYS A 20 -0.795 -8.954 9.574 1.00 0.00 C ATOM 319 C LYS A 20 -1.903 -9.784 8.926 1.00 0.00 C ATOM 320 O LYS A 20 -2.242 -10.855 9.387 1.00 0.00 O ATOM 321 CB LYS A 20 -1.361 -8.194 10.776 1.00 0.00 C ATOM 322 CG LYS A 20 -1.105 -8.996 12.053 1.00 0.00 C ATOM 323 CD LYS A 20 -2.434 -9.282 12.757 1.00 0.00 C ATOM 324 CE LYS A 20 -2.951 -10.657 12.332 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.930 -11.694 12.654 1.00 0.00 N ATOM 0 H LYS A 20 -0.804 -7.129 8.467 1.00 0.00 H new ATOM 0 HA LYS A 20 0.007 -9.611 9.911 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.895 -7.212 10.851 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.431 -8.030 10.645 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.601 -9.932 11.811 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.443 -8.440 12.717 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.299 -9.251 13.838 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.164 -8.513 12.505 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.886 -10.880 12.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.165 -10.662 11.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.406 -12.563 12.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.364 -11.899 11.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.307 -11.345 13.410 1.00 0.00 H new ATOM 339 N ALA A 21 -2.469 -9.298 7.856 1.00 0.00 N ATOM 340 CA ALA A 21 -3.553 -10.057 7.173 1.00 0.00 C ATOM 341 C ALA A 21 -2.947 -11.225 6.391 1.00 0.00 C ATOM 342 O ALA A 21 -3.578 -12.242 6.189 1.00 0.00 O ATOM 343 CB ALA A 21 -4.296 -9.130 6.205 1.00 0.00 C ATOM 0 H ALA A 21 -2.227 -8.406 7.425 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.250 -10.440 7.919 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.089 -9.686 5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.730 -8.298 6.759 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.598 -8.746 5.461 1.00 0.00 H new ATOM 349 N GLY A 22 -1.729 -11.083 5.948 1.00 0.00 N ATOM 350 CA GLY A 22 -1.082 -12.180 5.176 1.00 0.00 C ATOM 351 C GLY A 22 -0.523 -11.616 3.871 1.00 0.00 C ATOM 352 O GLY A 22 0.597 -11.892 3.489 1.00 0.00 O ATOM 0 H GLY A 22 -1.153 -10.253 6.088 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.282 -12.631 5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.805 -12.968 4.965 1.00 0.00 H new ATOM 356 N ILE A 23 -1.296 -10.820 3.182 1.00 0.00 N ATOM 357 CA ILE A 23 -0.807 -10.235 1.902 1.00 0.00 C ATOM 358 C ILE A 23 0.619 -9.718 2.103 1.00 0.00 C ATOM 359 O ILE A 23 0.875 -8.897 2.961 1.00 0.00 O ATOM 360 CB ILE A 23 -1.710 -9.072 1.480 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.180 -9.457 1.669 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.456 -8.748 0.007 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.071 -8.398 1.014 1.00 0.00 C ATOM 0 H ILE A 23 -2.243 -10.551 3.450 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.822 -11.000 1.126 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.487 -8.200 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.371 -10.434 1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.413 -9.538 2.731 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.096 -7.921 -0.299 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.411 -8.468 -0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.679 -9.624 -0.602 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.118 -8.670 1.147 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.886 -7.429 1.478 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.844 -8.340 -0.051 1.00 0.00 H new ATOM 375 N THR A 24 1.550 -10.192 1.324 1.00 0.00 N ATOM 376 CA THR A 24 2.956 -9.725 1.481 1.00 0.00 C ATOM 377 C THR A 24 3.509 -9.279 0.127 1.00 0.00 C ATOM 378 O THR A 24 4.690 -9.031 -0.020 1.00 0.00 O ATOM 379 CB THR A 24 3.812 -10.867 2.033 1.00 0.00 C ATOM 380 OG1 THR A 24 3.233 -12.111 1.663 1.00 0.00 O ATOM 381 CG2 THR A 24 3.879 -10.764 3.557 1.00 0.00 C ATOM 0 H THR A 24 1.399 -10.881 0.587 1.00 0.00 H new ATOM 0 HA THR A 24 2.981 -8.883 2.172 1.00 0.00 H new ATOM 0 HB THR A 24 4.820 -10.800 1.623 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.781 -12.844 2.014 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.489 -11.577 3.950 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.323 -9.809 3.838 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.873 -10.832 3.971 1.00 0.00 H new ATOM 389 N SER A 25 2.667 -9.166 -0.862 1.00 0.00 N ATOM 390 CA SER A 25 3.149 -8.728 -2.202 1.00 0.00 C ATOM 391 C SER A 25 3.636 -7.281 -2.113 1.00 0.00 C ATOM 392 O SER A 25 3.236 -6.535 -1.242 1.00 0.00 O ATOM 393 CB SER A 25 2.004 -8.816 -3.209 1.00 0.00 C ATOM 394 OG SER A 25 2.538 -9.008 -4.514 1.00 0.00 O ATOM 0 H SER A 25 1.667 -9.358 -0.801 1.00 0.00 H new ATOM 0 HA SER A 25 3.967 -9.372 -2.525 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.340 -9.641 -2.951 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.407 -7.905 -3.179 1.00 0.00 H new ATOM 0 HG SER A 25 1.805 -9.067 -5.162 1.00 0.00 H new ATOM 400 N ASP A 26 4.499 -6.876 -3.003 1.00 0.00 N ATOM 401 CA ASP A 26 5.010 -5.475 -2.961 1.00 0.00 C ATOM 402 C ASP A 26 4.327 -4.641 -4.046 1.00 0.00 C ATOM 403 O ASP A 26 4.540 -3.449 -4.147 1.00 0.00 O ATOM 404 CB ASP A 26 6.520 -5.476 -3.201 1.00 0.00 C ATOM 405 CG ASP A 26 7.142 -4.245 -2.538 1.00 0.00 C ATOM 406 OD1 ASP A 26 7.345 -4.284 -1.336 1.00 0.00 O ATOM 407 OD2 ASP A 26 7.402 -3.284 -3.244 1.00 0.00 O ATOM 0 H ASP A 26 4.873 -7.453 -3.757 1.00 0.00 H new ATOM 0 HA ASP A 26 4.793 -5.044 -1.984 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.963 -6.385 -2.794 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.729 -5.471 -4.271 1.00 0.00 H new ATOM 412 N PHE A 27 3.511 -5.251 -4.860 1.00 0.00 N ATOM 413 CA PHE A 27 2.825 -4.484 -5.937 1.00 0.00 C ATOM 414 C PHE A 27 1.660 -3.695 -5.331 1.00 0.00 C ATOM 415 O PHE A 27 1.162 -2.756 -5.917 1.00 0.00 O ATOM 416 CB PHE A 27 2.312 -5.459 -7.006 1.00 0.00 C ATOM 417 CG PHE A 27 1.200 -4.821 -7.810 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.422 -3.613 -8.479 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.051 -5.444 -7.884 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.391 -3.024 -9.223 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.082 -4.857 -8.628 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.861 -3.647 -9.296 1.00 0.00 C ATOM 0 H PHE A 27 3.290 -6.246 -4.826 1.00 0.00 H new ATOM 0 HA PHE A 27 3.522 -3.786 -6.401 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.129 -5.747 -7.668 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.950 -6.371 -6.532 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.388 -3.134 -8.422 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.221 -6.377 -7.368 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.562 -2.091 -9.739 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.047 -5.338 -8.686 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.657 -3.193 -9.868 1.00 0.00 H new ATOM 432 N TYR A 28 1.229 -4.066 -4.158 1.00 0.00 N ATOM 433 CA TYR A 28 0.106 -3.332 -3.513 1.00 0.00 C ATOM 434 C TYR A 28 0.680 -2.284 -2.564 1.00 0.00 C ATOM 435 O TYR A 28 0.206 -1.167 -2.490 1.00 0.00 O ATOM 436 CB TYR A 28 -0.759 -4.321 -2.731 1.00 0.00 C ATOM 437 CG TYR A 28 -1.309 -5.351 -3.684 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.721 -4.962 -4.963 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.410 -6.689 -3.290 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.231 -5.912 -5.852 1.00 0.00 C ATOM 441 CE2 TYR A 28 -1.922 -7.643 -4.178 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.332 -7.253 -5.460 1.00 0.00 C ATOM 443 OH TYR A 28 -2.833 -8.191 -6.340 1.00 0.00 O ATOM 0 H TYR A 28 1.606 -4.845 -3.619 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.505 -2.842 -4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.168 -4.805 -1.953 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.574 -3.796 -2.232 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.645 -3.927 -5.263 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.093 -6.986 -2.301 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.547 -5.613 -6.840 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.001 -8.677 -3.876 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.223 -8.957 -6.384 1.00 0.00 H new ATOM 453 N PHE A 29 1.705 -2.636 -1.842 1.00 0.00 N ATOM 454 CA PHE A 29 2.324 -1.663 -0.900 1.00 0.00 C ATOM 455 C PHE A 29 3.064 -0.583 -1.695 1.00 0.00 C ATOM 456 O PHE A 29 2.891 0.597 -1.466 1.00 0.00 O ATOM 457 CB PHE A 29 3.321 -2.394 0.006 1.00 0.00 C ATOM 458 CG PHE A 29 2.592 -3.201 1.062 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.320 -2.812 1.514 1.00 0.00 C ATOM 460 CD2 PHE A 29 3.196 -4.348 1.594 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.662 -3.569 2.491 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.536 -5.102 2.572 1.00 0.00 C ATOM 463 CZ PHE A 29 1.269 -4.713 3.019 1.00 0.00 C ATOM 0 H PHE A 29 2.142 -3.557 -1.863 1.00 0.00 H new ATOM 0 HA PHE A 29 1.546 -1.202 -0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.949 -3.053 -0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.982 -1.672 0.485 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.850 -1.929 1.108 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.173 -4.651 1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.316 -3.269 2.837 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.005 -5.984 2.981 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.759 -5.296 3.772 1.00 0.00 H new ATOM 473 N ASN A 30 3.891 -0.978 -2.624 1.00 0.00 N ATOM 474 CA ASN A 30 4.646 0.027 -3.429 1.00 0.00 C ATOM 475 C ASN A 30 3.663 0.947 -4.158 1.00 0.00 C ATOM 476 O ASN A 30 3.750 2.155 -4.073 1.00 0.00 O ATOM 477 CB ASN A 30 5.527 -0.692 -4.456 1.00 0.00 C ATOM 478 CG ASN A 30 6.863 0.041 -4.593 1.00 0.00 C ATOM 479 OD1 ASN A 30 6.909 1.255 -4.578 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.962 -0.652 -4.726 1.00 0.00 N ATOM 0 H ASN A 30 4.077 -1.952 -2.861 1.00 0.00 H new ATOM 0 HA ASN A 30 5.274 0.620 -2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.697 -1.723 -4.145 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.021 -0.729 -5.421 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.858 -0.174 -4.817 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.924 -1.671 -4.739 1.00 0.00 H new ATOM 487 N ALA A 31 2.731 0.384 -4.877 1.00 0.00 N ATOM 488 CA ALA A 31 1.749 1.227 -5.615 1.00 0.00 C ATOM 489 C ALA A 31 0.935 2.060 -4.620 1.00 0.00 C ATOM 490 O ALA A 31 0.370 3.077 -4.965 1.00 0.00 O ATOM 491 CB ALA A 31 0.808 0.325 -6.417 1.00 0.00 C ATOM 0 H ALA A 31 2.607 -0.623 -4.985 1.00 0.00 H new ATOM 0 HA ALA A 31 2.281 1.895 -6.293 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.088 0.939 -6.958 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.387 -0.265 -7.127 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.277 -0.342 -5.738 1.00 0.00 H new ATOM 497 N ILE A 32 0.867 1.633 -3.388 1.00 0.00 N ATOM 498 CA ILE A 32 0.089 2.399 -2.374 1.00 0.00 C ATOM 499 C ILE A 32 0.784 3.740 -2.105 1.00 0.00 C ATOM 500 O ILE A 32 0.181 4.791 -2.208 1.00 0.00 O ATOM 501 CB ILE A 32 -0.012 1.567 -1.082 1.00 0.00 C ATOM 502 CG1 ILE A 32 -1.268 0.693 -1.153 1.00 0.00 C ATOM 503 CG2 ILE A 32 -0.098 2.478 0.151 1.00 0.00 C ATOM 504 CD1 ILE A 32 -2.511 1.550 -0.902 1.00 0.00 C ATOM 0 H ILE A 32 1.317 0.786 -3.040 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.917 2.598 -2.743 1.00 0.00 H new ATOM 0 HB ILE A 32 0.880 0.947 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.335 0.216 -2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.209 -0.105 -0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.169 1.867 1.051 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.794 3.102 0.205 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.981 3.113 0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.401 0.923 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.445 2.006 0.086 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.573 2.332 -1.659 1.00 0.00 H new ATOM 516 N ASN A 33 2.042 3.715 -1.765 1.00 0.00 N ATOM 517 CA ASN A 33 2.763 4.992 -1.495 1.00 0.00 C ATOM 518 C ASN A 33 3.030 5.717 -2.818 1.00 0.00 C ATOM 519 O ASN A 33 3.576 6.801 -2.843 1.00 0.00 O ATOM 520 CB ASN A 33 4.092 4.693 -0.800 1.00 0.00 C ATOM 521 CG ASN A 33 4.995 3.892 -1.740 1.00 0.00 C ATOM 522 OD1 ASN A 33 5.110 2.690 -1.614 1.00 0.00 O ATOM 523 ND2 ASN A 33 5.646 4.513 -2.684 1.00 0.00 N ATOM 0 H ASN A 33 2.602 2.869 -1.662 1.00 0.00 H new ATOM 0 HA ASN A 33 2.152 5.624 -0.851 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.582 5.624 -0.515 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.916 4.131 0.117 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.251 3.989 -3.316 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.550 5.523 -2.790 1.00 0.00 H new ATOM 530 N LYS A 34 2.647 5.125 -3.918 1.00 0.00 N ATOM 531 CA LYS A 34 2.877 5.772 -5.238 1.00 0.00 C ATOM 532 C LYS A 34 1.557 6.330 -5.780 1.00 0.00 C ATOM 533 O LYS A 34 1.528 7.030 -6.772 1.00 0.00 O ATOM 534 CB LYS A 34 3.427 4.735 -6.212 1.00 0.00 C ATOM 535 CG LYS A 34 4.941 4.904 -6.336 1.00 0.00 C ATOM 536 CD LYS A 34 5.366 4.659 -7.784 1.00 0.00 C ATOM 537 CE LYS A 34 6.759 5.248 -8.012 1.00 0.00 C ATOM 538 NZ LYS A 34 7.470 4.452 -9.054 1.00 0.00 N ATOM 0 H LYS A 34 2.183 4.217 -3.957 1.00 0.00 H new ATOM 0 HA LYS A 34 3.590 6.588 -5.124 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.190 3.730 -5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.956 4.852 -7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.232 5.908 -6.026 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.451 4.205 -5.673 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.372 3.590 -7.997 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.650 5.116 -8.467 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.679 6.289 -8.326 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.327 5.238 -7.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.417 4.852 -9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.558 3.465 -8.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.931 4.483 -9.943 1.00 0.00 H new ATOM 552 N ALA A 35 0.468 6.012 -5.138 1.00 0.00 N ATOM 553 CA ALA A 35 -0.862 6.509 -5.604 1.00 0.00 C ATOM 554 C ALA A 35 -0.845 8.039 -5.710 1.00 0.00 C ATOM 555 O ALA A 35 0.197 8.655 -5.814 1.00 0.00 O ATOM 556 CB ALA A 35 -1.939 6.085 -4.605 1.00 0.00 C ATOM 0 H ALA A 35 0.439 5.425 -4.304 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.077 6.085 -6.585 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.911 6.446 -4.942 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.961 4.998 -4.533 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.714 6.509 -3.626 1.00 0.00 H new ATOM 562 N LYS A 36 -1.997 8.658 -5.687 1.00 0.00 N ATOM 563 CA LYS A 36 -2.048 10.146 -5.793 1.00 0.00 C ATOM 564 C LYS A 36 -2.478 10.755 -4.453 1.00 0.00 C ATOM 565 O LYS A 36 -1.708 11.426 -3.794 1.00 0.00 O ATOM 566 CB LYS A 36 -3.053 10.545 -6.876 1.00 0.00 C ATOM 567 CG LYS A 36 -2.306 10.900 -8.164 1.00 0.00 C ATOM 568 CD LYS A 36 -3.079 10.361 -9.369 1.00 0.00 C ATOM 569 CE LYS A 36 -2.096 9.922 -10.455 1.00 0.00 C ATOM 570 NZ LYS A 36 -2.846 9.576 -11.696 1.00 0.00 N ATOM 0 H LYS A 36 -2.903 8.198 -5.600 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.057 10.518 -6.053 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.748 9.726 -7.061 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.645 11.396 -6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.193 11.981 -8.245 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.302 10.476 -8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.702 9.519 -9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.747 11.129 -9.758 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.383 10.721 -10.659 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.521 9.061 -10.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.177 9.278 -12.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.509 8.800 -11.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.376 10.408 -12.025 1.00 0.00 H new ATOM 584 N THR A 37 -3.700 10.537 -4.044 1.00 0.00 N ATOM 585 CA THR A 37 -4.165 11.118 -2.751 1.00 0.00 C ATOM 586 C THR A 37 -4.561 9.993 -1.795 1.00 0.00 C ATOM 587 O THR A 37 -4.284 8.839 -2.039 1.00 0.00 O ATOM 588 CB THR A 37 -5.371 12.025 -3.000 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.090 11.552 -4.130 1.00 0.00 O ATOM 590 CG2 THR A 37 -4.892 13.454 -3.257 1.00 0.00 C ATOM 0 H THR A 37 -4.394 9.984 -4.547 1.00 0.00 H new ATOM 0 HA THR A 37 -3.358 11.702 -2.308 1.00 0.00 H new ATOM 0 HB THR A 37 -6.021 12.016 -2.125 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.864 12.131 -4.291 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.752 14.100 -3.434 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.340 13.815 -2.389 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.241 13.468 -4.131 1.00 0.00 H new ATOM 598 N VAL A 38 -5.205 10.319 -0.705 1.00 0.00 N ATOM 599 CA VAL A 38 -5.608 9.261 0.264 1.00 0.00 C ATOM 600 C VAL A 38 -6.726 8.409 -0.331 1.00 0.00 C ATOM 601 O VAL A 38 -6.828 7.232 -0.060 1.00 0.00 O ATOM 602 CB VAL A 38 -6.093 9.903 1.561 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.701 8.826 2.460 1.00 0.00 C ATOM 604 CG2 VAL A 38 -4.908 10.555 2.274 1.00 0.00 C ATOM 0 H VAL A 38 -5.468 11.270 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.746 8.628 0.474 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.846 10.660 1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.049 9.280 3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.541 8.357 1.948 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.947 8.072 2.686 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.250 11.015 3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.158 9.797 2.500 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.471 11.318 1.630 1.00 0.00 H new ATOM 614 N GLU A 39 -7.559 8.981 -1.146 1.00 0.00 N ATOM 615 CA GLU A 39 -8.652 8.175 -1.756 1.00 0.00 C ATOM 616 C GLU A 39 -8.030 7.225 -2.774 1.00 0.00 C ATOM 617 O GLU A 39 -8.546 6.159 -3.044 1.00 0.00 O ATOM 618 CB GLU A 39 -9.663 9.096 -2.448 1.00 0.00 C ATOM 619 CG GLU A 39 -9.710 10.452 -1.737 1.00 0.00 C ATOM 620 CD GLU A 39 -9.753 10.243 -0.221 1.00 0.00 C ATOM 621 OE1 GLU A 39 -10.798 9.854 0.275 1.00 0.00 O ATOM 622 OE2 GLU A 39 -8.741 10.477 0.418 1.00 0.00 O ATOM 0 H GLU A 39 -7.534 9.964 -1.417 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.176 7.610 -0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.386 9.234 -3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.651 8.637 -2.438 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.836 11.045 -2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.587 11.012 -2.061 1.00 0.00 H new ATOM 629 N GLU A 40 -6.906 7.598 -3.322 1.00 0.00 N ATOM 630 CA GLU A 40 -6.225 6.713 -4.302 1.00 0.00 C ATOM 631 C GLU A 40 -5.376 5.709 -3.523 1.00 0.00 C ATOM 632 O GLU A 40 -5.124 4.609 -3.970 1.00 0.00 O ATOM 633 CB GLU A 40 -5.338 7.544 -5.225 1.00 0.00 C ATOM 634 CG GLU A 40 -5.890 7.482 -6.650 1.00 0.00 C ATOM 635 CD GLU A 40 -7.215 8.246 -6.716 1.00 0.00 C ATOM 636 OE1 GLU A 40 -7.679 8.676 -5.673 1.00 0.00 O ATOM 637 OE2 GLU A 40 -7.740 8.389 -7.807 1.00 0.00 O ATOM 0 H GLU A 40 -6.431 8.480 -3.131 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.960 6.190 -4.914 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.304 8.578 -4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.316 7.166 -5.202 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.173 7.914 -7.348 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.040 6.445 -6.949 1.00 0.00 H new ATOM 644 N VAL A 41 -4.955 6.081 -2.342 1.00 0.00 N ATOM 645 CA VAL A 41 -4.147 5.151 -1.508 1.00 0.00 C ATOM 646 C VAL A 41 -5.088 4.078 -0.964 1.00 0.00 C ATOM 647 O VAL A 41 -5.048 2.932 -1.366 1.00 0.00 O ATOM 648 CB VAL A 41 -3.522 5.918 -0.339 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.648 4.974 0.489 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.658 7.062 -0.875 1.00 0.00 C ATOM 0 H VAL A 41 -5.138 6.992 -1.921 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.350 4.702 -2.101 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.317 6.323 0.287 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.205 5.523 1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.259 4.159 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.856 4.566 -0.139 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.215 7.605 -0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.866 6.656 -1.505 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.276 7.741 -1.462 1.00 0.00 H new ATOM 660 N ASN A 42 -5.950 4.459 -0.063 1.00 0.00 N ATOM 661 CA ASN A 42 -6.926 3.494 0.510 1.00 0.00 C ATOM 662 C ASN A 42 -7.623 2.758 -0.631 1.00 0.00 C ATOM 663 O ASN A 42 -8.041 1.626 -0.494 1.00 0.00 O ATOM 664 CB ASN A 42 -7.971 4.261 1.325 1.00 0.00 C ATOM 665 CG ASN A 42 -7.339 4.764 2.623 1.00 0.00 C ATOM 666 OD1 ASN A 42 -6.567 4.064 3.249 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.638 5.957 3.057 1.00 0.00 N ATOM 0 H ASN A 42 -6.020 5.408 0.304 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.410 2.780 1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.354 5.101 0.746 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.820 3.614 1.548 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.224 6.303 3.922 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.286 6.544 2.531 1.00 0.00 H new ATOM 674 N ALA A 43 -7.750 3.398 -1.763 1.00 0.00 N ATOM 675 CA ALA A 43 -8.418 2.741 -2.918 1.00 0.00 C ATOM 676 C ALA A 43 -7.583 1.539 -3.355 1.00 0.00 C ATOM 677 O ALA A 43 -8.087 0.444 -3.508 1.00 0.00 O ATOM 678 CB ALA A 43 -8.529 3.734 -4.077 1.00 0.00 C ATOM 0 H ALA A 43 -7.419 4.347 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.416 2.413 -2.629 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.019 3.252 -4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.115 4.597 -3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.532 4.061 -4.373 1.00 0.00 H new ATOM 684 N LEU A 44 -6.308 1.734 -3.560 1.00 0.00 N ATOM 685 CA LEU A 44 -5.443 0.600 -3.989 1.00 0.00 C ATOM 686 C LEU A 44 -5.455 -0.497 -2.923 1.00 0.00 C ATOM 687 O LEU A 44 -5.602 -1.664 -3.225 1.00 0.00 O ATOM 688 CB LEU A 44 -4.012 1.097 -4.191 1.00 0.00 C ATOM 689 CG LEU A 44 -3.780 1.360 -5.677 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.461 2.110 -5.866 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.723 0.024 -6.424 1.00 0.00 C ATOM 0 H LEU A 44 -5.830 2.628 -3.449 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.825 0.194 -4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.846 2.009 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.301 0.356 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.596 1.965 -6.072 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.297 2.297 -6.927 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.503 3.060 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.641 1.509 -5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.557 0.208 -7.486 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.906 -0.580 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.665 -0.508 -6.290 1.00 0.00 H new ATOM 703 N LYS A 45 -5.295 -0.138 -1.681 1.00 0.00 N ATOM 704 CA LYS A 45 -5.290 -1.170 -0.606 1.00 0.00 C ATOM 705 C LYS A 45 -6.583 -1.985 -0.664 1.00 0.00 C ATOM 706 O LYS A 45 -6.572 -3.190 -0.499 1.00 0.00 O ATOM 707 CB LYS A 45 -5.177 -0.490 0.759 1.00 0.00 C ATOM 708 CG LYS A 45 -4.373 -1.383 1.706 1.00 0.00 C ATOM 709 CD LYS A 45 -2.899 -0.978 1.657 1.00 0.00 C ATOM 710 CE LYS A 45 -2.024 -2.233 1.639 1.00 0.00 C ATOM 711 NZ LYS A 45 -2.472 -3.139 0.545 1.00 0.00 N ATOM 0 H LYS A 45 -5.168 0.823 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.438 -1.834 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.691 0.480 0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.170 -0.306 1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.754 -1.289 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.484 -2.429 1.419 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.706 -0.375 0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.651 -0.362 2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.979 -1.958 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.087 -2.746 2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.713 -3.813 0.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.318 -3.661 0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.698 -2.577 -0.300 1.00 0.00 H new ATOM 725 N ASN A 46 -7.696 -1.346 -0.896 1.00 0.00 N ATOM 726 CA ASN A 46 -8.981 -2.098 -0.958 1.00 0.00 C ATOM 727 C ASN A 46 -9.075 -2.834 -2.297 1.00 0.00 C ATOM 728 O ASN A 46 -9.840 -3.766 -2.452 1.00 0.00 O ATOM 729 CB ASN A 46 -10.152 -1.123 -0.823 1.00 0.00 C ATOM 730 CG ASN A 46 -9.947 -0.245 0.413 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.415 -0.694 1.410 1.00 0.00 O ATOM 732 ND2 ASN A 46 -10.350 0.996 0.393 1.00 0.00 N ATOM 0 H ASN A 46 -7.772 -0.340 -1.045 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.020 -2.821 -0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.226 -0.501 -1.715 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.089 -1.673 -0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.219 1.588 1.213 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.796 1.374 -0.443 1.00 0.00 H new ATOM 739 N GLU A 47 -8.299 -2.426 -3.265 1.00 0.00 N ATOM 740 CA GLU A 47 -8.341 -3.104 -4.592 1.00 0.00 C ATOM 741 C GLU A 47 -7.669 -4.470 -4.485 1.00 0.00 C ATOM 742 O GLU A 47 -7.894 -5.345 -5.295 1.00 0.00 O ATOM 743 CB GLU A 47 -7.609 -2.252 -5.631 1.00 0.00 C ATOM 744 CG GLU A 47 -8.088 -2.633 -7.035 1.00 0.00 C ATOM 745 CD GLU A 47 -9.613 -2.522 -7.105 1.00 0.00 C ATOM 746 OE1 GLU A 47 -10.112 -1.414 -7.004 1.00 0.00 O ATOM 747 OE2 GLU A 47 -10.256 -3.548 -7.258 1.00 0.00 O ATOM 0 H GLU A 47 -7.638 -1.652 -3.194 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.379 -3.232 -4.900 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.796 -1.194 -5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.533 -2.404 -5.549 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.631 -1.977 -7.776 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.776 -3.650 -7.273 1.00 0.00 H new ATOM 754 N ILE A 48 -6.856 -4.668 -3.484 1.00 0.00 N ATOM 755 CA ILE A 48 -6.192 -5.990 -3.324 1.00 0.00 C ATOM 756 C ILE A 48 -7.256 -7.018 -2.952 1.00 0.00 C ATOM 757 O ILE A 48 -7.132 -8.193 -3.235 1.00 0.00 O ATOM 758 CB ILE A 48 -5.146 -5.909 -2.208 1.00 0.00 C ATOM 759 CG1 ILE A 48 -3.920 -5.144 -2.707 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.722 -7.320 -1.802 1.00 0.00 C ATOM 761 CD1 ILE A 48 -4.134 -3.643 -2.515 1.00 0.00 C ATOM 0 H ILE A 48 -6.624 -3.974 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.698 -6.277 -4.252 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.577 -5.392 -1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.032 -5.467 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.746 -5.364 -3.760 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.978 -7.262 -1.008 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.591 -7.873 -1.445 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.294 -7.833 -2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.258 -3.102 -2.872 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -5.011 -3.325 -3.079 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -4.286 -3.430 -1.457 1.00 0.00 H new ATOM 773 N LEU A 49 -8.305 -6.575 -2.317 1.00 0.00 N ATOM 774 CA LEU A 49 -9.392 -7.507 -1.916 1.00 0.00 C ATOM 775 C LEU A 49 -9.956 -8.215 -3.152 1.00 0.00 C ATOM 776 O LEU A 49 -10.286 -9.383 -3.107 1.00 0.00 O ATOM 777 CB LEU A 49 -10.507 -6.718 -1.227 1.00 0.00 C ATOM 778 CG LEU A 49 -10.404 -6.896 0.289 1.00 0.00 C ATOM 779 CD1 LEU A 49 -10.761 -8.336 0.662 1.00 0.00 C ATOM 780 CD2 LEU A 49 -8.972 -6.595 0.740 1.00 0.00 C ATOM 0 H LEU A 49 -8.456 -5.600 -2.057 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.991 -8.253 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.431 -5.662 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.480 -7.062 -1.578 1.00 0.00 H new ATOM 0 HG LEU A 49 -11.095 -6.212 0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.687 -8.461 1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -11.780 -8.553 0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -10.071 -9.021 0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -8.897 -6.721 1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -8.283 -7.280 0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -8.715 -5.569 0.476 1.00 0.00 H new ATOM 792 N LYS A 50 -10.079 -7.524 -4.255 1.00 0.00 N ATOM 793 CA LYS A 50 -10.637 -8.182 -5.472 1.00 0.00 C ATOM 794 C LYS A 50 -9.571 -8.260 -6.566 1.00 0.00 C ATOM 795 O LYS A 50 -9.812 -8.765 -7.645 1.00 0.00 O ATOM 796 CB LYS A 50 -11.835 -7.378 -5.986 1.00 0.00 C ATOM 797 CG LYS A 50 -12.558 -6.725 -4.805 1.00 0.00 C ATOM 798 CD LYS A 50 -12.235 -5.229 -4.769 1.00 0.00 C ATOM 799 CE LYS A 50 -12.435 -4.697 -3.348 1.00 0.00 C ATOM 800 NZ LYS A 50 -13.854 -4.892 -2.942 1.00 0.00 N ATOM 0 H LYS A 50 -9.820 -6.544 -4.365 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.956 -9.192 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.500 -6.614 -6.688 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.519 -8.031 -6.528 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.634 -6.873 -4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.250 -7.196 -3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -11.207 -5.060 -5.090 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.879 -4.690 -5.464 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.773 -5.218 -2.656 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -12.175 -3.639 -3.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.061 -4.303 -2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.480 -4.617 -3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.013 -5.892 -2.706 1.00 0.00 H new ATOM 814 N ALA A 51 -8.396 -7.774 -6.298 1.00 0.00 N ATOM 815 CA ALA A 51 -7.316 -7.827 -7.321 1.00 0.00 C ATOM 816 C ALA A 51 -6.376 -8.989 -6.999 1.00 0.00 C ATOM 817 O ALA A 51 -5.543 -9.369 -7.798 1.00 0.00 O ATOM 818 CB ALA A 51 -6.533 -6.516 -7.301 1.00 0.00 C ATOM 0 H ALA A 51 -8.134 -7.341 -5.413 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.752 -7.972 -8.309 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.742 -6.553 -8.050 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.205 -5.687 -7.524 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.093 -6.370 -6.315 1.00 0.00 H new ATOM 824 N HIS A 52 -6.501 -9.550 -5.828 1.00 0.00 N ATOM 825 CA HIS A 52 -5.616 -10.682 -5.444 1.00 0.00 C ATOM 826 C HIS A 52 -6.333 -11.538 -4.389 1.00 0.00 C ATOM 827 O HIS A 52 -7.501 -11.341 -4.113 1.00 0.00 O ATOM 828 CB HIS A 52 -4.282 -10.107 -4.915 1.00 0.00 C ATOM 829 CG HIS A 52 -4.094 -10.375 -3.446 1.00 0.00 C ATOM 830 ND1 HIS A 52 -4.876 -10.095 -2.354 1.00 0.00 N flip ATOM 831 CD2 HIS A 52 -2.967 -11.010 -2.955 1.00 0.00 C flip ATOM 832 CE1 HIS A 52 -4.243 -10.549 -1.200 1.00 0.00 C flip ATOM 833 NE2 HIS A 52 -3.097 -11.091 -1.620 1.00 0.00 N flip ATOM 0 H HIS A 52 -7.180 -9.271 -5.120 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.395 -11.321 -6.299 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.453 -10.544 -5.472 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.255 -9.032 -5.094 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.782 -9.626 -2.383 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.134 -11.374 -3.539 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.602 -10.478 -0.184 1.00 0.00 H new ATOM 841 N ALA A 53 -5.650 -12.485 -3.804 1.00 0.00 N ATOM 842 CA ALA A 53 -6.298 -13.346 -2.773 1.00 0.00 C ATOM 843 C ALA A 53 -7.175 -14.396 -3.459 1.00 0.00 C ATOM 844 O ALA A 53 -7.258 -14.365 -4.675 1.00 0.00 O ATOM 845 CB ALA A 53 -7.167 -12.481 -1.857 1.00 0.00 C ATOM 846 OXT ALA A 53 -7.752 -15.208 -2.755 1.00 0.00 O ATOM 0 H ALA A 53 -4.671 -12.700 -3.995 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.528 -13.844 -2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.640 -13.111 -1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.545 -11.733 -1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.935 -11.983 -2.448 1.00 0.00 H new