USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 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 :FLIP amide:sc= -4.7! C(o=-8.7!,f=-4.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.026) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -3.33! USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 33 ASN : amide:sc= -2.35! C(o=-2.3!,f=-6.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0414) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0495 K(o=-0.05,f=-0.99) USER MOD Single : A 45 LYS NZ :NH3+ -103:sc= -5.76 (180deg=-9.87!) USER MOD Single : A 46 ASN : amide:sc= -0.0147 K(o=-0.015,f=-2.1!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HE2:sc= -13.3! C(o=-13!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 1.105 9.807 4.197 1.00 0.00 N ATOM 150 CA ASN A 9 0.291 9.775 5.449 1.00 0.00 C ATOM 151 C ASN A 9 -0.302 8.376 5.685 1.00 0.00 C ATOM 152 O ASN A 9 0.318 7.521 6.286 1.00 0.00 O ATOM 153 CB ASN A 9 -0.847 10.793 5.324 1.00 0.00 C ATOM 154 CG ASN A 9 -1.272 10.925 3.855 1.00 0.00 C ATOM 155 OD1 ASN A 9 -1.137 9.903 3.047 1.00 0.00 O flip ATOM 156 ND2 ASN A 9 -1.731 11.969 3.438 1.00 0.00 N flip ATOM 0 HA ASN A 9 0.934 10.022 6.294 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.696 10.478 5.930 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.524 11.761 5.706 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.837 12.766 4.065 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.011 12.049 2.460 1.00 0.00 H new ATOM 163 N ALA A 10 -1.508 8.146 5.232 1.00 0.00 N ATOM 164 CA ALA A 10 -2.163 6.818 5.439 1.00 0.00 C ATOM 165 C ALA A 10 -1.284 5.681 4.903 1.00 0.00 C ATOM 166 O ALA A 10 -1.534 4.523 5.175 1.00 0.00 O ATOM 167 CB ALA A 10 -3.505 6.804 4.703 1.00 0.00 C ATOM 0 H ALA A 10 -2.072 8.827 4.723 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.311 6.666 6.508 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.990 5.839 4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.144 7.594 5.097 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.338 6.969 3.639 1.00 0.00 H new ATOM 173 N LYS A 11 -0.273 5.994 4.135 1.00 0.00 N ATOM 174 CA LYS A 11 0.612 4.933 3.571 1.00 0.00 C ATOM 175 C LYS A 11 0.819 3.797 4.580 1.00 0.00 C ATOM 176 O LYS A 11 0.789 2.635 4.227 1.00 0.00 O ATOM 177 CB LYS A 11 1.965 5.548 3.221 1.00 0.00 C ATOM 178 CG LYS A 11 2.684 4.663 2.208 1.00 0.00 C ATOM 179 CD LYS A 11 3.779 3.862 2.917 1.00 0.00 C ATOM 180 CE LYS A 11 5.154 4.391 2.499 1.00 0.00 C ATOM 181 NZ LYS A 11 5.593 5.449 3.452 1.00 0.00 N ATOM 0 H LYS A 11 -0.021 6.947 3.873 1.00 0.00 H new ATOM 0 HA LYS A 11 0.139 4.521 2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.826 6.548 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.571 5.654 4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.974 3.987 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.120 5.275 1.419 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.660 3.942 3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.692 2.805 2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.879 3.577 2.484 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.107 4.795 1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.527 5.807 3.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.906 6.230 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.653 5.050 4.410 1.00 0.00 H new ATOM 195 N GLU A 12 1.040 4.113 5.827 1.00 0.00 N ATOM 196 CA GLU A 12 1.259 3.032 6.833 1.00 0.00 C ATOM 197 C GLU A 12 -0.021 2.788 7.637 1.00 0.00 C ATOM 198 O GLU A 12 -0.200 1.742 8.229 1.00 0.00 O ATOM 199 CB GLU A 12 2.386 3.438 7.783 1.00 0.00 C ATOM 200 CG GLU A 12 2.999 2.182 8.408 1.00 0.00 C ATOM 201 CD GLU A 12 4.499 2.397 8.616 1.00 0.00 C ATOM 202 OE1 GLU A 12 4.961 3.495 8.356 1.00 0.00 O ATOM 203 OE2 GLU A 12 5.159 1.459 9.032 1.00 0.00 O ATOM 0 H GLU A 12 1.078 5.065 6.192 1.00 0.00 H new ATOM 0 HA GLU A 12 1.530 2.115 6.311 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.149 3.998 7.242 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.001 4.095 8.563 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.516 1.964 9.361 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.830 1.321 7.761 1.00 0.00 H new ATOM 210 N ASP A 13 -0.911 3.741 7.671 1.00 0.00 N ATOM 211 CA ASP A 13 -2.169 3.549 8.447 1.00 0.00 C ATOM 212 C ASP A 13 -3.038 2.499 7.756 1.00 0.00 C ATOM 213 O ASP A 13 -3.960 1.960 8.335 1.00 0.00 O ATOM 214 CB ASP A 13 -2.928 4.876 8.525 1.00 0.00 C ATOM 215 CG ASP A 13 -1.995 5.960 9.067 1.00 0.00 C ATOM 216 OD1 ASP A 13 -0.850 5.643 9.344 1.00 0.00 O ATOM 217 OD2 ASP A 13 -2.442 7.087 9.197 1.00 0.00 O ATOM 0 H ASP A 13 -0.823 4.640 7.198 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.928 3.212 9.455 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.296 5.157 7.538 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.799 4.773 9.172 1.00 0.00 H new ATOM 222 N ALA A 14 -2.745 2.200 6.524 1.00 0.00 N ATOM 223 CA ALA A 14 -3.543 1.180 5.794 1.00 0.00 C ATOM 224 C ALA A 14 -2.723 -0.101 5.680 1.00 0.00 C ATOM 225 O ALA A 14 -3.230 -1.194 5.831 1.00 0.00 O ATOM 226 CB ALA A 14 -3.866 1.696 4.395 1.00 0.00 C ATOM 0 H ALA A 14 -1.985 2.620 5.989 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.470 0.982 6.332 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.451 0.949 3.858 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.439 2.620 4.471 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.939 1.888 3.855 1.00 0.00 H new ATOM 232 N ILE A 15 -1.454 0.030 5.416 1.00 0.00 N ATOM 233 CA ILE A 15 -0.587 -1.171 5.294 1.00 0.00 C ATOM 234 C ILE A 15 -0.558 -1.906 6.631 1.00 0.00 C ATOM 235 O ILE A 15 -0.369 -3.101 6.692 1.00 0.00 O ATOM 236 CB ILE A 15 0.830 -0.727 4.940 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.871 -0.266 3.481 1.00 0.00 C ATOM 238 CG2 ILE A 15 1.792 -1.898 5.137 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.131 0.569 3.246 1.00 0.00 C ATOM 0 H ILE A 15 -0.979 0.922 5.279 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.976 -1.830 4.518 1.00 0.00 H new ATOM 0 HB ILE A 15 1.127 0.098 5.587 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.864 -1.129 2.815 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.017 0.322 3.249 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.805 -1.583 4.885 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.761 -2.223 6.177 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.497 -2.724 4.490 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.161 0.898 2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.118 1.439 3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.013 -0.034 3.461 1.00 0.00 H new ATOM 251 N ALA A 16 -0.729 -1.192 7.703 1.00 0.00 N ATOM 252 CA ALA A 16 -0.700 -1.847 9.045 1.00 0.00 C ATOM 253 C ALA A 16 -1.729 -2.980 9.088 1.00 0.00 C ATOM 254 O ALA A 16 -1.630 -3.892 9.885 1.00 0.00 O ATOM 255 CB ALA A 16 -1.031 -0.815 10.125 1.00 0.00 C ATOM 0 H ALA A 16 -0.888 -0.184 7.714 1.00 0.00 H new ATOM 0 HA ALA A 16 0.294 -2.256 9.225 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.010 -1.293 11.104 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.295 -0.011 10.098 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.024 -0.404 9.943 1.00 0.00 H new ATOM 261 N GLU A 17 -2.719 -2.922 8.243 1.00 0.00 N ATOM 262 CA GLU A 17 -3.764 -3.980 8.228 1.00 0.00 C ATOM 263 C GLU A 17 -3.314 -5.162 7.359 1.00 0.00 C ATOM 264 O GLU A 17 -3.728 -6.285 7.566 1.00 0.00 O ATOM 265 CB GLU A 17 -5.042 -3.385 7.643 1.00 0.00 C ATOM 266 CG GLU A 17 -6.159 -3.467 8.679 1.00 0.00 C ATOM 267 CD GLU A 17 -5.935 -2.409 9.761 1.00 0.00 C ATOM 268 OE1 GLU A 17 -5.001 -2.566 10.530 1.00 0.00 O ATOM 269 OE2 GLU A 17 -6.702 -1.461 9.804 1.00 0.00 O ATOM 0 H GLU A 17 -2.849 -2.179 7.556 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.935 -4.338 9.243 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.874 -2.347 7.354 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.328 -3.925 6.740 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.125 -3.312 8.199 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.181 -4.461 9.127 1.00 0.00 H new ATOM 276 N LEU A 18 -2.491 -4.917 6.378 1.00 0.00 N ATOM 277 CA LEU A 18 -2.042 -6.028 5.490 1.00 0.00 C ATOM 278 C LEU A 18 -0.852 -6.770 6.110 1.00 0.00 C ATOM 279 O LEU A 18 -0.687 -7.957 5.921 1.00 0.00 O ATOM 280 CB LEU A 18 -1.628 -5.453 4.128 1.00 0.00 C ATOM 281 CG LEU A 18 -2.845 -4.890 3.366 1.00 0.00 C ATOM 282 CD1 LEU A 18 -2.650 -5.137 1.870 1.00 0.00 C ATOM 283 CD2 LEU A 18 -4.144 -5.571 3.817 1.00 0.00 C ATOM 0 H LEU A 18 -2.110 -3.998 6.152 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.866 -6.731 5.365 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.890 -4.664 4.273 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.151 -6.231 3.532 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.922 -3.823 3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.505 -4.743 1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.742 -4.637 1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.564 -6.208 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.985 -5.154 3.263 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.079 -6.642 3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.292 -5.401 4.883 1.00 0.00 H new ATOM 295 N LYS A 19 -0.018 -6.085 6.840 1.00 0.00 N ATOM 296 CA LYS A 19 1.158 -6.763 7.456 1.00 0.00 C ATOM 297 C LYS A 19 0.685 -7.933 8.322 1.00 0.00 C ATOM 298 O LYS A 19 1.430 -8.849 8.607 1.00 0.00 O ATOM 299 CB LYS A 19 1.923 -5.761 8.325 1.00 0.00 C ATOM 300 CG LYS A 19 2.997 -6.495 9.130 1.00 0.00 C ATOM 301 CD LYS A 19 4.301 -5.698 9.087 1.00 0.00 C ATOM 302 CE LYS A 19 4.447 -4.885 10.375 1.00 0.00 C ATOM 303 NZ LYS A 19 3.514 -3.723 10.339 1.00 0.00 N ATOM 0 H LYS A 19 -0.098 -5.087 7.037 1.00 0.00 H new ATOM 0 HA LYS A 19 1.812 -7.140 6.669 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.383 -4.997 7.698 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.236 -5.249 8.999 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.670 -6.622 10.162 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.155 -7.493 8.721 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.149 -6.374 8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.305 -5.034 8.223 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.230 -5.512 11.240 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.474 -4.537 10.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.673 -3.124 11.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.685 -3.167 9.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.532 -4.066 10.341 1.00 0.00 H new ATOM 317 N LYS A 20 -0.549 -7.908 8.746 1.00 0.00 N ATOM 318 CA LYS A 20 -1.068 -9.014 9.598 1.00 0.00 C ATOM 319 C LYS A 20 -1.906 -9.980 8.752 1.00 0.00 C ATOM 320 O LYS A 20 -1.988 -11.159 9.042 1.00 0.00 O ATOM 321 CB LYS A 20 -1.934 -8.423 10.711 1.00 0.00 C ATOM 322 CG LYS A 20 -2.635 -9.548 11.472 1.00 0.00 C ATOM 323 CD LYS A 20 -3.582 -8.944 12.511 1.00 0.00 C ATOM 324 CE LYS A 20 -3.412 -9.675 13.844 1.00 0.00 C ATOM 325 NZ LYS A 20 -4.571 -10.584 14.061 1.00 0.00 N ATOM 0 H LYS A 20 -1.220 -7.169 8.539 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.231 -9.561 10.032 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.317 -7.839 11.394 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.673 -7.742 10.287 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.192 -10.179 10.779 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.898 -10.185 11.962 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.371 -7.882 12.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.614 -9.025 12.169 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.483 -10.246 13.842 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.342 -8.955 14.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.457 -11.082 14.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.450 -10.028 14.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.617 -11.278 13.288 1.00 0.00 H new ATOM 339 N ALA A 21 -2.532 -9.495 7.714 1.00 0.00 N ATOM 340 CA ALA A 21 -3.366 -10.390 6.859 1.00 0.00 C ATOM 341 C ALA A 21 -2.464 -11.362 6.094 1.00 0.00 C ATOM 342 O ALA A 21 -2.831 -12.490 5.834 1.00 0.00 O ATOM 343 CB ALA A 21 -4.166 -9.547 5.860 1.00 0.00 C ATOM 0 H ALA A 21 -2.503 -8.519 7.421 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.051 -10.953 7.492 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.774 -10.202 5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.813 -8.858 6.402 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.480 -8.981 5.230 1.00 0.00 H new ATOM 349 N GLY A 22 -1.288 -10.933 5.730 1.00 0.00 N ATOM 350 CA GLY A 22 -0.366 -11.832 4.981 1.00 0.00 C ATOM 351 C GLY A 22 0.055 -11.153 3.675 1.00 0.00 C ATOM 352 O GLY A 22 1.113 -11.418 3.139 1.00 0.00 O ATOM 0 H GLY A 22 -0.925 -9.999 5.919 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.512 -12.057 5.586 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.858 -12.781 4.768 1.00 0.00 H new ATOM 356 N ILE A 23 -0.765 -10.277 3.163 1.00 0.00 N ATOM 357 CA ILE A 23 -0.415 -9.580 1.893 1.00 0.00 C ATOM 358 C ILE A 23 0.799 -8.679 2.126 1.00 0.00 C ATOM 359 O ILE A 23 0.705 -7.642 2.752 1.00 0.00 O ATOM 360 CB ILE A 23 -1.601 -8.729 1.437 1.00 0.00 C ATOM 361 CG1 ILE A 23 -2.779 -9.644 1.090 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.206 -7.918 0.204 1.00 0.00 C ATOM 363 CD1 ILE A 23 -3.966 -8.796 0.625 1.00 0.00 C ATOM 0 H ILE A 23 -1.663 -10.014 3.569 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.179 -10.317 1.125 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.890 -8.050 2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.490 -10.345 0.307 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.061 -10.237 1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.052 -7.312 -0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.367 -7.267 0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.916 -8.595 -0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.804 -9.448 0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.260 -8.113 1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.680 -8.223 -0.257 1.00 0.00 H new ATOM 375 N THR A 24 1.943 -9.066 1.631 1.00 0.00 N ATOM 376 CA THR A 24 3.161 -8.230 1.830 1.00 0.00 C ATOM 377 C THR A 24 3.847 -7.994 0.481 1.00 0.00 C ATOM 378 O THR A 24 5.001 -7.620 0.420 1.00 0.00 O ATOM 379 CB THR A 24 4.125 -8.951 2.777 1.00 0.00 C ATOM 380 OG1 THR A 24 4.207 -10.323 2.414 1.00 0.00 O ATOM 381 CG2 THR A 24 3.615 -8.830 4.213 1.00 0.00 C ATOM 0 H THR A 24 2.087 -9.924 1.098 1.00 0.00 H new ATOM 0 HA THR A 24 2.877 -7.271 2.263 1.00 0.00 H new ATOM 0 HB THR A 24 5.114 -8.498 2.705 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.825 -10.785 3.018 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.301 -9.343 4.887 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.554 -7.778 4.490 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.626 -9.283 4.287 1.00 0.00 H new ATOM 389 N SER A 25 3.146 -8.206 -0.599 1.00 0.00 N ATOM 390 CA SER A 25 3.762 -7.988 -1.937 1.00 0.00 C ATOM 391 C SER A 25 4.076 -6.502 -2.111 1.00 0.00 C ATOM 392 O SER A 25 3.438 -5.650 -1.525 1.00 0.00 O ATOM 393 CB SER A 25 2.788 -8.437 -3.027 1.00 0.00 C ATOM 394 OG SER A 25 2.524 -9.826 -2.876 1.00 0.00 O ATOM 0 H SER A 25 2.176 -8.520 -0.612 1.00 0.00 H new ATOM 0 HA SER A 25 4.682 -8.567 -2.015 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.860 -7.869 -2.959 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.210 -8.240 -4.012 1.00 0.00 H new ATOM 0 HG SER A 25 1.899 -10.118 -3.572 1.00 0.00 H new ATOM 400 N ASP A 26 5.059 -6.182 -2.907 1.00 0.00 N ATOM 401 CA ASP A 26 5.415 -4.749 -3.112 1.00 0.00 C ATOM 402 C ASP A 26 4.571 -4.163 -4.243 1.00 0.00 C ATOM 403 O ASP A 26 4.656 -2.990 -4.549 1.00 0.00 O ATOM 404 CB ASP A 26 6.897 -4.640 -3.475 1.00 0.00 C ATOM 405 CG ASP A 26 7.739 -4.683 -2.200 1.00 0.00 C ATOM 406 OD1 ASP A 26 7.644 -3.752 -1.419 1.00 0.00 O ATOM 407 OD2 ASP A 26 8.466 -5.647 -2.026 1.00 0.00 O ATOM 0 H ASP A 26 5.631 -6.850 -3.424 1.00 0.00 H new ATOM 0 HA ASP A 26 5.221 -4.195 -2.194 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.181 -5.457 -4.139 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.083 -3.712 -4.015 1.00 0.00 H new ATOM 412 N PHE A 27 3.759 -4.966 -4.870 1.00 0.00 N ATOM 413 CA PHE A 27 2.914 -4.449 -5.980 1.00 0.00 C ATOM 414 C PHE A 27 1.695 -3.732 -5.395 1.00 0.00 C ATOM 415 O PHE A 27 0.936 -3.099 -6.101 1.00 0.00 O ATOM 416 CB PHE A 27 2.476 -5.628 -6.861 1.00 0.00 C ATOM 417 CG PHE A 27 1.267 -5.259 -7.691 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.374 -4.291 -8.697 1.00 0.00 C ATOM 419 CD2 PHE A 27 0.040 -5.899 -7.463 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.256 -3.961 -9.473 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.078 -5.572 -8.243 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.970 -4.602 -9.247 1.00 0.00 C ATOM 0 H PHE A 27 3.644 -5.958 -4.662 1.00 0.00 H new ATOM 0 HA PHE A 27 3.477 -3.740 -6.588 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.296 -5.923 -7.516 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.243 -6.489 -6.234 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.319 -3.799 -8.874 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.044 -6.644 -6.686 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.338 -3.212 -10.246 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.022 -6.068 -8.070 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.831 -4.348 -9.847 1.00 0.00 H new ATOM 432 N TYR A 28 1.512 -3.816 -4.107 1.00 0.00 N ATOM 433 CA TYR A 28 0.354 -3.129 -3.470 1.00 0.00 C ATOM 434 C TYR A 28 0.889 -2.105 -2.481 1.00 0.00 C ATOM 435 O TYR A 28 0.339 -1.037 -2.308 1.00 0.00 O ATOM 436 CB TYR A 28 -0.513 -4.159 -2.750 1.00 0.00 C ATOM 437 CG TYR A 28 -1.112 -5.067 -3.787 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.847 -4.516 -4.839 1.00 0.00 C ATOM 439 CD2 TYR A 28 -0.916 -6.449 -3.714 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.390 -5.346 -5.820 1.00 0.00 C ATOM 441 CE2 TYR A 28 -1.452 -7.284 -4.702 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.191 -6.730 -5.758 1.00 0.00 C ATOM 443 OH TYR A 28 -2.712 -7.541 -6.744 1.00 0.00 O ATOM 0 H TYR A 28 2.116 -4.332 -3.467 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.255 -2.628 -4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.085 -4.732 -2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.298 -3.664 -2.178 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.995 -3.448 -4.893 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.352 -6.872 -2.896 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.965 -4.920 -6.629 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.297 -8.352 -4.651 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.012 -8.140 -7.078 1.00 0.00 H new ATOM 453 N PHE A 29 1.979 -2.423 -1.848 1.00 0.00 N ATOM 454 CA PHE A 29 2.588 -1.475 -0.883 1.00 0.00 C ATOM 455 C PHE A 29 3.351 -0.408 -1.664 1.00 0.00 C ATOM 456 O PHE A 29 3.308 0.764 -1.344 1.00 0.00 O ATOM 457 CB PHE A 29 3.558 -2.236 0.019 1.00 0.00 C ATOM 458 CG PHE A 29 2.812 -2.875 1.173 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.408 -2.860 1.212 1.00 0.00 C ATOM 460 CD2 PHE A 29 3.531 -3.491 2.204 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.732 -3.459 2.280 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.853 -4.089 3.272 1.00 0.00 C ATOM 463 CZ PHE A 29 1.453 -4.072 3.309 1.00 0.00 C ATOM 0 H PHE A 29 2.477 -3.306 -1.959 1.00 0.00 H new ATOM 0 HA PHE A 29 1.815 -1.007 -0.273 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.076 -3.003 -0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.319 -1.556 0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.851 -2.386 0.418 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.611 -3.505 2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.348 -3.448 2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.409 -4.563 4.067 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.930 -4.533 4.134 1.00 0.00 H new ATOM 473 N ASN A 30 4.042 -0.807 -2.695 1.00 0.00 N ATOM 474 CA ASN A 30 4.802 0.180 -3.509 1.00 0.00 C ATOM 475 C ASN A 30 3.815 1.073 -4.254 1.00 0.00 C ATOM 476 O ASN A 30 3.917 2.284 -4.239 1.00 0.00 O ATOM 477 CB ASN A 30 5.671 -0.557 -4.529 1.00 0.00 C ATOM 478 CG ASN A 30 6.808 0.355 -4.991 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.631 0.770 -4.198 1.00 0.00 O ATOM 480 ND2 ASN A 30 6.891 0.686 -6.250 1.00 0.00 N ATOM 0 H ASN A 30 4.113 -1.775 -3.009 1.00 0.00 H new ATOM 0 HA ASN A 30 5.435 0.781 -2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.078 -1.466 -4.085 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.067 -0.862 -5.383 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.646 1.293 -6.569 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.201 0.338 -6.915 1.00 0.00 H new ATOM 487 N ALA A 31 2.862 0.478 -4.915 1.00 0.00 N ATOM 488 CA ALA A 31 1.866 1.279 -5.671 1.00 0.00 C ATOM 489 C ALA A 31 0.968 2.040 -4.691 1.00 0.00 C ATOM 490 O ALA A 31 0.239 2.935 -5.071 1.00 0.00 O ATOM 491 CB ALA A 31 1.011 0.345 -6.530 1.00 0.00 C ATOM 0 H ALA A 31 2.731 -0.532 -4.963 1.00 0.00 H new ATOM 0 HA ALA A 31 2.384 1.992 -6.313 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.279 0.931 -7.086 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.651 -0.194 -7.229 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.493 -0.368 -5.888 1.00 0.00 H new ATOM 497 N ILE A 32 1.018 1.695 -3.433 1.00 0.00 N ATOM 498 CA ILE A 32 0.169 2.403 -2.433 1.00 0.00 C ATOM 499 C ILE A 32 0.755 3.801 -2.181 1.00 0.00 C ATOM 500 O ILE A 32 0.060 4.796 -2.241 1.00 0.00 O ATOM 501 CB ILE A 32 0.117 1.566 -1.132 1.00 0.00 C ATOM 502 CG1 ILE A 32 -1.316 1.079 -0.909 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.561 2.391 0.085 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.835 0.409 -2.183 1.00 0.00 C ATOM 0 H ILE A 32 1.609 0.955 -3.055 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.849 2.521 -2.803 1.00 0.00 H new ATOM 0 HB ILE A 32 0.799 0.723 -1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.346 0.375 -0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.958 1.918 -0.640 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.512 1.773 0.981 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.584 2.736 -0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.098 3.251 0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.856 0.063 -2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.820 1.127 -3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.199 -0.440 -2.432 1.00 0.00 H new ATOM 516 N ASN A 33 2.028 3.880 -1.902 1.00 0.00 N ATOM 517 CA ASN A 33 2.656 5.207 -1.651 1.00 0.00 C ATOM 518 C ASN A 33 2.938 5.896 -2.988 1.00 0.00 C ATOM 519 O ASN A 33 3.273 7.063 -3.041 1.00 0.00 O ATOM 520 CB ASN A 33 3.971 5.011 -0.893 1.00 0.00 C ATOM 521 CG ASN A 33 4.992 4.329 -1.806 1.00 0.00 C ATOM 522 OD1 ASN A 33 5.246 4.784 -2.902 1.00 0.00 O ATOM 523 ND2 ASN A 33 5.592 3.245 -1.397 1.00 0.00 N ATOM 0 H ASN A 33 2.660 3.082 -1.837 1.00 0.00 H new ATOM 0 HA ASN A 33 1.981 5.824 -1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.355 5.974 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.803 4.405 -0.002 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.273 2.781 -1.998 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.380 2.861 -0.476 1.00 0.00 H new ATOM 530 N LYS A 34 2.812 5.177 -4.068 1.00 0.00 N ATOM 531 CA LYS A 34 3.076 5.775 -5.404 1.00 0.00 C ATOM 532 C LYS A 34 1.777 6.344 -5.979 1.00 0.00 C ATOM 533 O LYS A 34 1.783 7.097 -6.931 1.00 0.00 O ATOM 534 CB LYS A 34 3.606 4.687 -6.332 1.00 0.00 C ATOM 535 CG LYS A 34 5.130 4.623 -6.228 1.00 0.00 C ATOM 536 CD LYS A 34 5.754 5.040 -7.559 1.00 0.00 C ATOM 537 CE LYS A 34 7.213 4.579 -7.606 1.00 0.00 C ATOM 538 NZ LYS A 34 7.913 5.259 -8.732 1.00 0.00 N ATOM 0 H LYS A 34 2.536 4.195 -4.082 1.00 0.00 H new ATOM 0 HA LYS A 34 3.808 6.577 -5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.172 3.723 -6.064 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.310 4.896 -7.360 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.478 5.280 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.445 3.612 -5.969 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.196 4.602 -8.387 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.700 6.122 -7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.709 4.810 -6.663 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.260 3.498 -7.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.904 4.946 -8.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.444 5.018 -9.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.880 6.289 -8.590 1.00 0.00 H new ATOM 552 N ALA A 35 0.665 5.973 -5.411 1.00 0.00 N ATOM 553 CA ALA A 35 -0.647 6.474 -5.918 1.00 0.00 C ATOM 554 C ALA A 35 -0.654 8.006 -5.944 1.00 0.00 C ATOM 555 O ALA A 35 0.379 8.645 -5.936 1.00 0.00 O ATOM 556 CB ALA A 35 -1.771 5.975 -5.009 1.00 0.00 C ATOM 0 H ALA A 35 0.606 5.341 -4.613 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.801 6.101 -6.931 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.728 6.341 -5.380 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.777 4.885 -5.003 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.610 6.343 -3.996 1.00 0.00 H new ATOM 562 N LYS A 36 -1.818 8.603 -5.986 1.00 0.00 N ATOM 563 CA LYS A 36 -1.891 10.091 -6.029 1.00 0.00 C ATOM 564 C LYS A 36 -2.241 10.649 -4.645 1.00 0.00 C ATOM 565 O LYS A 36 -1.470 11.376 -4.050 1.00 0.00 O ATOM 566 CB LYS A 36 -2.962 10.517 -7.035 1.00 0.00 C ATOM 567 CG LYS A 36 -2.779 9.736 -8.338 1.00 0.00 C ATOM 568 CD LYS A 36 -1.516 10.219 -9.053 1.00 0.00 C ATOM 569 CE LYS A 36 -1.185 9.269 -10.207 1.00 0.00 C ATOM 570 NZ LYS A 36 -2.197 9.426 -11.289 1.00 0.00 N ATOM 0 H LYS A 36 -2.718 8.124 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.920 10.484 -6.332 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.955 10.333 -6.625 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.890 11.588 -7.227 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.704 8.669 -8.127 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.648 9.873 -8.981 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.664 11.230 -9.432 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.682 10.261 -8.352 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.188 9.483 -10.593 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.175 8.239 -9.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.916 8.857 -12.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.125 9.104 -10.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.258 10.427 -11.565 1.00 0.00 H new ATOM 584 N THR A 37 -3.398 10.328 -4.127 1.00 0.00 N ATOM 585 CA THR A 37 -3.779 10.863 -2.787 1.00 0.00 C ATOM 586 C THR A 37 -4.162 9.715 -1.853 1.00 0.00 C ATOM 587 O THR A 37 -4.170 8.565 -2.239 1.00 0.00 O ATOM 588 CB THR A 37 -4.971 11.811 -2.940 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.046 11.118 -3.558 1.00 0.00 O ATOM 590 CG2 THR A 37 -4.566 13.005 -3.803 1.00 0.00 C ATOM 0 H THR A 37 -4.090 9.724 -4.570 1.00 0.00 H new ATOM 0 HA THR A 37 -2.931 11.400 -2.363 1.00 0.00 H new ATOM 0 HB THR A 37 -5.284 12.166 -1.958 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.811 11.722 -3.656 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.415 13.680 -3.912 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.740 13.534 -3.327 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.253 12.654 -4.786 1.00 0.00 H new ATOM 598 N VAL A 38 -4.484 10.022 -0.622 1.00 0.00 N ATOM 599 CA VAL A 38 -4.871 8.951 0.339 1.00 0.00 C ATOM 600 C VAL A 38 -6.118 8.239 -0.174 1.00 0.00 C ATOM 601 O VAL A 38 -6.275 7.049 -0.008 1.00 0.00 O ATOM 602 CB VAL A 38 -5.151 9.566 1.709 1.00 0.00 C ATOM 603 CG1 VAL A 38 -5.615 8.471 2.672 1.00 0.00 C ATOM 604 CG2 VAL A 38 -3.868 10.208 2.246 1.00 0.00 C ATOM 0 H VAL A 38 -4.495 10.969 -0.243 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.057 8.232 0.432 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.929 10.324 1.619 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.815 8.908 3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.525 8.010 2.287 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -4.836 7.714 2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.063 10.648 3.224 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.092 9.448 2.339 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.535 10.985 1.558 1.00 0.00 H new ATOM 614 N GLU A 39 -6.998 8.949 -0.816 1.00 0.00 N ATOM 615 CA GLU A 39 -8.216 8.292 -1.355 1.00 0.00 C ATOM 616 C GLU A 39 -7.757 7.290 -2.419 1.00 0.00 C ATOM 617 O GLU A 39 -8.392 6.284 -2.662 1.00 0.00 O ATOM 618 CB GLU A 39 -9.151 9.366 -1.947 1.00 0.00 C ATOM 619 CG GLU A 39 -9.770 8.892 -3.265 1.00 0.00 C ATOM 620 CD GLU A 39 -11.026 9.711 -3.567 1.00 0.00 C ATOM 621 OE1 GLU A 39 -11.478 10.415 -2.678 1.00 0.00 O ATOM 622 OE2 GLU A 39 -11.515 9.621 -4.681 1.00 0.00 O ATOM 0 H GLU A 39 -6.928 9.951 -0.990 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.773 7.766 -0.579 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.941 9.598 -1.233 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.592 10.287 -2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.050 9.000 -4.076 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.021 7.833 -3.200 1.00 0.00 H new ATOM 629 N GLU A 40 -6.636 7.557 -3.031 1.00 0.00 N ATOM 630 CA GLU A 40 -6.100 6.624 -4.057 1.00 0.00 C ATOM 631 C GLU A 40 -5.413 5.464 -3.336 1.00 0.00 C ATOM 632 O GLU A 40 -5.407 4.343 -3.804 1.00 0.00 O ATOM 633 CB GLU A 40 -5.089 7.361 -4.941 1.00 0.00 C ATOM 634 CG GLU A 40 -4.976 6.651 -6.291 1.00 0.00 C ATOM 635 CD GLU A 40 -6.036 7.203 -7.248 1.00 0.00 C ATOM 636 OE1 GLU A 40 -7.209 7.068 -6.941 1.00 0.00 O ATOM 637 OE2 GLU A 40 -5.655 7.751 -8.270 1.00 0.00 O ATOM 0 H GLU A 40 -6.067 8.386 -2.862 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.906 6.247 -4.686 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.404 8.394 -5.087 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.116 7.390 -4.451 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.980 6.799 -6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.111 5.577 -6.162 1.00 0.00 H new ATOM 644 N VAL A 41 -4.853 5.721 -2.183 1.00 0.00 N ATOM 645 CA VAL A 41 -4.190 4.629 -1.416 1.00 0.00 C ATOM 646 C VAL A 41 -5.266 3.662 -0.931 1.00 0.00 C ATOM 647 O VAL A 41 -5.350 2.531 -1.369 1.00 0.00 O ATOM 648 CB VAL A 41 -3.457 5.218 -0.206 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.592 4.137 0.446 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.565 6.377 -0.657 1.00 0.00 C ATOM 0 H VAL A 41 -4.827 6.640 -1.741 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.471 4.111 -2.051 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.190 5.583 0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.071 4.557 1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.225 3.312 0.773 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.862 3.770 -0.276 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.045 6.793 0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.835 6.014 -1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.179 7.150 -1.119 1.00 0.00 H new ATOM 660 N ASN A 42 -6.100 4.107 -0.034 1.00 0.00 N ATOM 661 CA ASN A 42 -7.186 3.232 0.484 1.00 0.00 C ATOM 662 C ASN A 42 -7.931 2.595 -0.690 1.00 0.00 C ATOM 663 O ASN A 42 -8.308 1.441 -0.645 1.00 0.00 O ATOM 664 CB ASN A 42 -8.166 4.076 1.305 1.00 0.00 C ATOM 665 CG ASN A 42 -7.469 4.595 2.564 1.00 0.00 C ATOM 666 OD1 ASN A 42 -6.647 3.913 3.140 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.766 5.783 3.017 1.00 0.00 N ATOM 0 H ASN A 42 -6.075 5.046 0.365 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.757 2.451 1.111 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.530 4.912 0.708 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -9.035 3.478 1.579 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.307 6.138 3.856 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.457 6.356 2.532 1.00 0.00 H new ATOM 674 N ALA A 43 -8.150 3.339 -1.739 1.00 0.00 N ATOM 675 CA ALA A 43 -8.878 2.777 -2.913 1.00 0.00 C ATOM 676 C ALA A 43 -8.073 1.623 -3.512 1.00 0.00 C ATOM 677 O ALA A 43 -8.619 0.625 -3.936 1.00 0.00 O ATOM 678 CB ALA A 43 -9.064 3.871 -3.967 1.00 0.00 C ATOM 0 H ALA A 43 -7.857 4.311 -1.835 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.853 2.409 -2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.596 3.462 -4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.640 4.693 -3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.089 4.239 -4.286 1.00 0.00 H new ATOM 684 N LEU A 44 -6.777 1.757 -3.558 1.00 0.00 N ATOM 685 CA LEU A 44 -5.935 0.674 -4.139 1.00 0.00 C ATOM 686 C LEU A 44 -5.999 -0.577 -3.259 1.00 0.00 C ATOM 687 O LEU A 44 -6.166 -1.677 -3.746 1.00 0.00 O ATOM 688 CB LEU A 44 -4.485 1.152 -4.230 1.00 0.00 C ATOM 689 CG LEU A 44 -4.238 1.781 -5.601 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.970 2.634 -5.547 1.00 0.00 C ATOM 691 CD2 LEU A 44 -4.067 0.674 -6.647 1.00 0.00 C ATOM 0 H LEU A 44 -6.264 2.570 -3.218 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.309 0.430 -5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.281 1.878 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.805 0.314 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.087 2.408 -5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.792 3.084 -6.524 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.092 3.421 -4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.121 2.007 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.891 1.122 -7.625 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.218 0.046 -6.377 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.971 0.066 -6.684 1.00 0.00 H new ATOM 703 N LYS A 45 -5.856 -0.426 -1.969 1.00 0.00 N ATOM 704 CA LYS A 45 -5.894 -1.616 -1.074 1.00 0.00 C ATOM 705 C LYS A 45 -7.286 -2.253 -1.099 1.00 0.00 C ATOM 706 O LYS A 45 -7.457 -3.401 -0.739 1.00 0.00 O ATOM 707 CB LYS A 45 -5.555 -1.195 0.355 1.00 0.00 C ATOM 708 CG LYS A 45 -4.454 -2.104 0.905 1.00 0.00 C ATOM 709 CD LYS A 45 -3.088 -1.464 0.654 1.00 0.00 C ATOM 710 CE LYS A 45 -2.148 -1.802 1.811 1.00 0.00 C ATOM 711 NZ LYS A 45 -2.691 -1.225 3.071 1.00 0.00 N ATOM 0 H LYS A 45 -5.715 0.468 -1.499 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.163 -2.344 -1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.226 -0.156 0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.442 -1.258 0.985 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.601 -2.265 1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.502 -3.082 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.671 -1.827 -0.285 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.192 -0.383 0.560 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.045 -2.883 1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.153 -1.403 1.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.159 -0.366 3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.694 -0.986 2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.599 -1.920 3.839 1.00 0.00 H new ATOM 725 N ASN A 46 -8.283 -1.523 -1.515 1.00 0.00 N ATOM 726 CA ASN A 46 -9.656 -2.103 -1.550 1.00 0.00 C ATOM 727 C ASN A 46 -9.813 -2.971 -2.797 1.00 0.00 C ATOM 728 O ASN A 46 -10.697 -3.799 -2.879 1.00 0.00 O ATOM 729 CB ASN A 46 -10.689 -0.973 -1.572 1.00 0.00 C ATOM 730 CG ASN A 46 -10.844 -0.398 -0.164 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.925 -0.443 0.629 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.978 0.146 0.182 1.00 0.00 N ATOM 0 H ASN A 46 -8.209 -0.556 -1.831 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.814 -2.717 -0.663 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.374 -0.191 -2.263 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.647 -1.349 -1.931 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -12.093 0.534 1.118 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -12.750 0.184 -0.484 1.00 0.00 H new ATOM 739 N GLU A 47 -8.960 -2.796 -3.767 1.00 0.00 N ATOM 740 CA GLU A 47 -9.064 -3.621 -5.001 1.00 0.00 C ATOM 741 C GLU A 47 -8.214 -4.877 -4.837 1.00 0.00 C ATOM 742 O GLU A 47 -8.385 -5.843 -5.547 1.00 0.00 O ATOM 743 CB GLU A 47 -8.570 -2.817 -6.206 1.00 0.00 C ATOM 744 CG GLU A 47 -9.066 -3.471 -7.497 1.00 0.00 C ATOM 745 CD GLU A 47 -8.456 -2.750 -8.702 1.00 0.00 C ATOM 746 OE1 GLU A 47 -7.952 -1.654 -8.520 1.00 0.00 O ATOM 747 OE2 GLU A 47 -8.505 -3.306 -9.787 1.00 0.00 O ATOM 0 H GLU A 47 -8.197 -2.119 -3.758 1.00 0.00 H new ATOM 0 HA GLU A 47 -10.104 -3.902 -5.165 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.932 -1.791 -6.144 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.481 -2.772 -6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.790 -4.525 -7.513 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.154 -3.426 -7.545 1.00 0.00 H new ATOM 754 N ILE A 48 -7.303 -4.877 -3.900 1.00 0.00 N ATOM 755 CA ILE A 48 -6.452 -6.082 -3.688 1.00 0.00 C ATOM 756 C ILE A 48 -7.321 -7.211 -3.135 1.00 0.00 C ATOM 757 O ILE A 48 -7.127 -8.367 -3.454 1.00 0.00 O ATOM 758 CB ILE A 48 -5.322 -5.744 -2.707 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.196 -5.056 -3.469 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.777 -7.021 -2.060 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.903 -3.698 -2.832 1.00 0.00 C ATOM 0 H ILE A 48 -7.112 -4.095 -3.273 1.00 0.00 H new ATOM 0 HA ILE A 48 -6.009 -6.401 -4.632 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.711 -5.089 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.300 -5.677 -3.454 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -4.477 -4.926 -4.514 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.976 -6.764 -1.367 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.578 -7.525 -1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.389 -7.684 -2.833 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.097 -3.206 -3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.798 -3.078 -2.870 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.604 -3.840 -1.794 1.00 0.00 H new ATOM 773 N LEU A 49 -8.285 -6.889 -2.316 1.00 0.00 N ATOM 774 CA LEU A 49 -9.162 -7.943 -1.757 1.00 0.00 C ATOM 775 C LEU A 49 -9.803 -8.730 -2.904 1.00 0.00 C ATOM 776 O LEU A 49 -10.098 -9.901 -2.774 1.00 0.00 O ATOM 777 CB LEU A 49 -10.252 -7.288 -0.910 1.00 0.00 C ATOM 778 CG LEU A 49 -10.832 -8.328 0.040 1.00 0.00 C ATOM 779 CD1 LEU A 49 -9.758 -8.765 1.038 1.00 0.00 C ATOM 780 CD2 LEU A 49 -12.019 -7.729 0.798 1.00 0.00 C ATOM 0 H LEU A 49 -8.499 -5.939 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.577 -8.622 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.839 -6.451 -0.346 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.036 -6.885 -1.551 1.00 0.00 H new ATOM 0 HG LEU A 49 -11.168 -9.191 -0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.174 -9.509 1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -8.915 -9.197 0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -9.419 -7.901 1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.432 -8.476 1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.686 -6.863 1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.786 -7.421 0.088 1.00 0.00 H new ATOM 792 N LYS A 50 -10.022 -8.097 -4.027 1.00 0.00 N ATOM 793 CA LYS A 50 -10.646 -8.819 -5.172 1.00 0.00 C ATOM 794 C LYS A 50 -9.724 -8.754 -6.394 1.00 0.00 C ATOM 795 O LYS A 50 -10.078 -9.190 -7.472 1.00 0.00 O ATOM 796 CB LYS A 50 -11.987 -8.167 -5.510 1.00 0.00 C ATOM 797 CG LYS A 50 -11.744 -6.796 -6.143 1.00 0.00 C ATOM 798 CD LYS A 50 -12.393 -5.712 -5.279 1.00 0.00 C ATOM 799 CE LYS A 50 -13.447 -4.967 -6.100 1.00 0.00 C ATOM 800 NZ LYS A 50 -13.344 -3.504 -5.832 1.00 0.00 N ATOM 0 H LYS A 50 -9.797 -7.117 -4.199 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.803 -9.862 -4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.549 -8.801 -6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.589 -8.061 -4.608 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -10.674 -6.611 -6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.159 -6.770 -7.150 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.853 -6.161 -4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.635 -5.015 -4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.302 -5.164 -7.162 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.444 -5.325 -5.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.061 -2.998 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.503 -3.324 -4.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.397 -3.168 -6.099 1.00 0.00 H new ATOM 814 N ALA A 51 -8.544 -8.219 -6.238 1.00 0.00 N ATOM 815 CA ALA A 51 -7.604 -8.135 -7.396 1.00 0.00 C ATOM 816 C ALA A 51 -6.563 -9.244 -7.287 1.00 0.00 C ATOM 817 O ALA A 51 -6.260 -9.927 -8.244 1.00 0.00 O ATOM 818 CB ALA A 51 -6.887 -6.781 -7.393 1.00 0.00 C ATOM 0 H ALA A 51 -8.189 -7.837 -5.362 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.172 -8.244 -8.320 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.204 -6.729 -8.241 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.622 -5.980 -7.470 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.324 -6.669 -6.466 1.00 0.00 H new ATOM 824 N HIS A 52 -5.998 -9.413 -6.125 1.00 0.00 N ATOM 825 CA HIS A 52 -4.958 -10.458 -5.946 1.00 0.00 C ATOM 826 C HIS A 52 -5.488 -11.561 -5.017 1.00 0.00 C ATOM 827 O HIS A 52 -4.985 -12.667 -5.002 1.00 0.00 O ATOM 828 CB HIS A 52 -3.694 -9.786 -5.376 1.00 0.00 C ATOM 829 CG HIS A 52 -3.533 -10.056 -3.905 1.00 0.00 C ATOM 830 ND1 HIS A 52 -2.318 -10.421 -3.357 1.00 0.00 N ATOM 831 CD2 HIS A 52 -4.418 -9.997 -2.859 1.00 0.00 C ATOM 832 CE1 HIS A 52 -2.499 -10.565 -2.034 1.00 0.00 C ATOM 833 NE2 HIS A 52 -3.762 -10.320 -1.676 1.00 0.00 N ATOM 0 H HIS A 52 -6.214 -8.869 -5.289 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.708 -10.928 -6.897 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.816 -10.150 -5.911 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.747 -8.710 -5.545 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.444 -10.556 -3.864 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.464 -9.739 -2.941 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.718 -10.845 -1.343 1.00 0.00 H new ATOM 841 N ALA A 53 -6.502 -11.268 -4.251 1.00 0.00 N ATOM 842 CA ALA A 53 -7.066 -12.297 -3.334 1.00 0.00 C ATOM 843 C ALA A 53 -8.518 -12.582 -3.721 1.00 0.00 C ATOM 844 O ALA A 53 -9.329 -12.743 -2.824 1.00 0.00 O ATOM 845 CB ALA A 53 -7.012 -11.783 -1.894 1.00 0.00 C ATOM 846 OXT ALA A 53 -8.796 -12.630 -4.908 1.00 0.00 O ATOM 0 H ALA A 53 -6.965 -10.359 -4.221 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.482 -13.214 -3.413 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.425 -12.536 -1.223 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.977 -11.580 -1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.596 -10.866 -1.813 1.00 0.00 H new