USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=7 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 Set 1.1: A 28 TYR OH : rot -50:sc= -5.02! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -11.4! C(o=-16!,f=-12!) USER MOD Single : A 9 ASN : amide:sc= -6.77! C(o=-6.8!,f=-7.9!) 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+ 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 30 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.014) USER MOD Single : A 33 ASN : amide:sc= -2.74 K(o=-2.7,f=-11!) USER MOD Single : A 34 LYS NZ :NH3+ -113:sc= 0.111 (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= -1.98! USER MOD Single : A 42 ASN : amide:sc= -2.08 X(o=-2.1,f=-2.1!) USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= -4.47 (180deg=-5.11!) USER MOD Single : A 46 ASN : amide:sc= -0.517 K(o=-0.52,f=-3.7!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 -0.339 9.490 4.417 1.00 0.00 N ATOM 150 CA ASN A 9 -1.143 9.318 5.655 1.00 0.00 C ATOM 151 C ASN A 9 -1.716 7.906 5.645 1.00 0.00 C ATOM 152 O ASN A 9 -1.608 7.167 6.604 1.00 0.00 O ATOM 153 CB ASN A 9 -2.280 10.346 5.688 1.00 0.00 C ATOM 154 CG ASN A 9 -3.284 10.047 4.573 1.00 0.00 C ATOM 155 OD1 ASN A 9 -4.334 9.487 4.820 1.00 0.00 O ATOM 156 ND2 ASN A 9 -3.006 10.399 3.346 1.00 0.00 N ATOM 0 HA ASN A 9 -0.521 9.469 6.537 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.780 10.318 6.656 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.877 11.351 5.566 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.670 10.204 2.597 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.125 10.869 3.137 1.00 0.00 H new ATOM 163 N ALA A 10 -2.294 7.512 4.544 1.00 0.00 N ATOM 164 CA ALA A 10 -2.837 6.138 4.441 1.00 0.00 C ATOM 165 C ALA A 10 -1.681 5.192 4.108 1.00 0.00 C ATOM 166 O ALA A 10 -1.811 3.985 4.164 1.00 0.00 O ATOM 167 CB ALA A 10 -3.890 6.081 3.331 1.00 0.00 C ATOM 0 H ALA A 10 -2.412 8.088 3.711 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.305 5.845 5.381 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.287 5.069 3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.700 6.773 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.433 6.361 2.382 1.00 0.00 H new ATOM 173 N LYS A 11 -0.547 5.742 3.747 1.00 0.00 N ATOM 174 CA LYS A 11 0.626 4.894 3.393 1.00 0.00 C ATOM 175 C LYS A 11 0.794 3.746 4.395 1.00 0.00 C ATOM 176 O LYS A 11 0.702 2.589 4.039 1.00 0.00 O ATOM 177 CB LYS A 11 1.892 5.754 3.398 1.00 0.00 C ATOM 178 CG LYS A 11 2.640 5.569 2.076 1.00 0.00 C ATOM 179 CD LYS A 11 4.102 5.982 2.258 1.00 0.00 C ATOM 180 CE LYS A 11 4.893 4.814 2.850 1.00 0.00 C ATOM 181 NZ LYS A 11 6.329 4.950 2.479 1.00 0.00 N ATOM 0 H LYS A 11 -0.386 6.747 3.683 1.00 0.00 H new ATOM 0 HA LYS A 11 0.460 4.471 2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.631 6.803 3.537 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.533 5.472 4.233 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.582 4.529 1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.175 6.171 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.530 6.276 1.300 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.167 6.849 2.915 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.786 4.801 3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.498 3.868 2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.868 4.157 2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.422 4.943 1.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.701 5.846 2.854 1.00 0.00 H new ATOM 195 N GLU A 12 1.071 4.046 5.636 1.00 0.00 N ATOM 196 CA GLU A 12 1.277 2.953 6.635 1.00 0.00 C ATOM 197 C GLU A 12 -0.010 2.667 7.416 1.00 0.00 C ATOM 198 O GLU A 12 -0.180 1.595 7.963 1.00 0.00 O ATOM 199 CB GLU A 12 2.380 3.363 7.617 1.00 0.00 C ATOM 200 CG GLU A 12 3.411 4.234 6.896 1.00 0.00 C ATOM 201 CD GLU A 12 4.536 4.608 7.863 1.00 0.00 C ATOM 202 OE1 GLU A 12 5.059 3.714 8.507 1.00 0.00 O ATOM 203 OE2 GLU A 12 4.855 5.783 7.944 1.00 0.00 O ATOM 0 H GLU A 12 1.163 4.994 6.001 1.00 0.00 H new ATOM 0 HA GLU A 12 1.564 2.049 6.098 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.949 3.910 8.456 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.862 2.476 8.029 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.818 3.698 6.039 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.934 5.136 6.511 1.00 0.00 H new ATOM 210 N ASP A 13 -0.912 3.603 7.489 1.00 0.00 N ATOM 211 CA ASP A 13 -2.169 3.353 8.254 1.00 0.00 C ATOM 212 C ASP A 13 -2.933 2.184 7.631 1.00 0.00 C ATOM 213 O ASP A 13 -3.649 1.471 8.306 1.00 0.00 O ATOM 214 CB ASP A 13 -3.042 4.610 8.235 1.00 0.00 C ATOM 215 CG ASP A 13 -2.432 5.667 9.157 1.00 0.00 C ATOM 216 OD1 ASP A 13 -1.390 6.197 8.810 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.018 5.931 10.194 1.00 0.00 O ATOM 0 H ASP A 13 -0.837 4.524 7.057 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.917 3.105 9.285 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.118 4.998 7.219 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.054 4.368 8.560 1.00 0.00 H new ATOM 222 N ALA A 14 -2.786 1.974 6.355 1.00 0.00 N ATOM 223 CA ALA A 14 -3.500 0.843 5.703 1.00 0.00 C ATOM 224 C ALA A 14 -2.553 -0.350 5.610 1.00 0.00 C ATOM 225 O ALA A 14 -2.919 -1.476 5.880 1.00 0.00 O ATOM 226 CB ALA A 14 -3.930 1.253 4.298 1.00 0.00 C ATOM 0 H ALA A 14 -2.203 2.536 5.735 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.380 0.577 6.288 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.453 0.424 3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.595 2.115 4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.050 1.513 3.710 1.00 0.00 H new ATOM 232 N ILE A 15 -1.334 -0.101 5.229 1.00 0.00 N ATOM 233 CA ILE A 15 -0.339 -1.200 5.113 1.00 0.00 C ATOM 234 C ILE A 15 -0.262 -1.967 6.433 1.00 0.00 C ATOM 235 O ILE A 15 0.057 -3.139 6.465 1.00 0.00 O ATOM 236 CB ILE A 15 1.030 -0.599 4.825 1.00 0.00 C ATOM 237 CG1 ILE A 15 1.042 0.010 3.422 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.087 -1.697 4.920 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.354 0.766 3.211 1.00 0.00 C ATOM 0 H ILE A 15 -0.981 0.826 4.991 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.638 -1.874 4.310 1.00 0.00 H new ATOM 0 HB ILE A 15 1.248 0.183 5.553 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.936 -0.774 2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.196 0.686 3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.070 -1.274 4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.078 -2.125 5.922 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.868 -2.477 4.191 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.366 1.202 2.212 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.440 1.559 3.954 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.192 0.077 3.317 1.00 0.00 H new ATOM 251 N ALA A 16 -0.535 -1.308 7.522 1.00 0.00 N ATOM 252 CA ALA A 16 -0.457 -1.993 8.846 1.00 0.00 C ATOM 253 C ALA A 16 -1.502 -3.105 8.911 1.00 0.00 C ATOM 254 O ALA A 16 -1.272 -4.158 9.472 1.00 0.00 O ATOM 255 CB ALA A 16 -0.720 -0.981 9.965 1.00 0.00 C ATOM 0 H ALA A 16 -0.809 -0.326 7.556 1.00 0.00 H new ATOM 0 HA ALA A 16 0.537 -2.422 8.971 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.663 -1.483 10.931 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.028 -0.189 9.923 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.713 -0.549 9.839 1.00 0.00 H new ATOM 261 N GLU A 17 -2.651 -2.874 8.350 1.00 0.00 N ATOM 262 CA GLU A 17 -3.722 -3.903 8.382 1.00 0.00 C ATOM 263 C GLU A 17 -3.559 -4.861 7.202 1.00 0.00 C ATOM 264 O GLU A 17 -4.421 -5.672 6.926 1.00 0.00 O ATOM 265 CB GLU A 17 -5.071 -3.201 8.287 1.00 0.00 C ATOM 266 CG GLU A 17 -6.126 -4.041 8.999 1.00 0.00 C ATOM 267 CD GLU A 17 -7.273 -4.354 8.036 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.026 -4.385 6.842 1.00 0.00 O ATOM 269 OE2 GLU A 17 -8.379 -4.561 8.509 1.00 0.00 O ATOM 0 H GLU A 17 -2.897 -2.010 7.867 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.659 -4.473 9.309 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.012 -2.211 8.739 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.347 -3.058 7.242 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.682 -4.967 9.364 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.505 -3.505 9.869 1.00 0.00 H new ATOM 276 N LEU A 18 -2.467 -4.772 6.501 1.00 0.00 N ATOM 277 CA LEU A 18 -2.256 -5.675 5.338 1.00 0.00 C ATOM 278 C LEU A 18 -1.318 -6.814 5.736 1.00 0.00 C ATOM 279 O LEU A 18 -1.582 -7.971 5.476 1.00 0.00 O ATOM 280 CB LEU A 18 -1.638 -4.871 4.191 1.00 0.00 C ATOM 281 CG LEU A 18 -2.729 -4.140 3.393 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.210 -5.041 2.255 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.918 -3.783 4.298 1.00 0.00 C ATOM 0 H LEU A 18 -1.710 -4.113 6.683 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.209 -6.096 5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.925 -4.149 4.589 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.082 -5.537 3.531 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.310 -3.218 2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.984 -4.526 1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.373 -5.276 1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.617 -5.964 2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.678 -3.266 3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.342 -4.695 4.719 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.579 -3.134 5.106 1.00 0.00 H new ATOM 295 N LYS A 19 -0.223 -6.491 6.364 1.00 0.00 N ATOM 296 CA LYS A 19 0.737 -7.550 6.778 1.00 0.00 C ATOM 297 C LYS A 19 0.033 -8.534 7.717 1.00 0.00 C ATOM 298 O LYS A 19 0.371 -9.698 7.781 1.00 0.00 O ATOM 299 CB LYS A 19 1.929 -6.897 7.486 1.00 0.00 C ATOM 300 CG LYS A 19 1.573 -6.591 8.945 1.00 0.00 C ATOM 301 CD LYS A 19 2.587 -5.602 9.523 1.00 0.00 C ATOM 302 CE LYS A 19 2.122 -4.171 9.248 1.00 0.00 C ATOM 303 NZ LYS A 19 3.300 -3.260 9.243 1.00 0.00 N ATOM 0 H LYS A 19 0.049 -5.539 6.609 1.00 0.00 H new ATOM 0 HA LYS A 19 1.096 -8.093 5.904 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.793 -7.560 7.446 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.208 -5.978 6.971 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.568 -6.174 9.005 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.572 -7.510 9.530 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.694 -5.761 10.596 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.568 -5.769 9.077 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.607 -4.122 8.289 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.408 -3.856 10.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.985 -2.287 9.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.773 -3.299 10.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.965 -3.557 8.501 1.00 0.00 H new ATOM 317 N LYS A 20 -0.949 -8.070 8.441 1.00 0.00 N ATOM 318 CA LYS A 20 -1.684 -8.972 9.371 1.00 0.00 C ATOM 319 C LYS A 20 -2.920 -9.522 8.657 1.00 0.00 C ATOM 320 O LYS A 20 -3.512 -10.496 9.078 1.00 0.00 O ATOM 321 CB LYS A 20 -2.113 -8.182 10.608 1.00 0.00 C ATOM 322 CG LYS A 20 -1.504 -8.816 11.861 1.00 0.00 C ATOM 323 CD LYS A 20 -1.238 -7.729 12.905 1.00 0.00 C ATOM 324 CE LYS A 20 -2.102 -7.982 14.142 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.457 -7.363 15.335 1.00 0.00 N ATOM 0 H LYS A 20 -1.274 -7.103 8.428 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.040 -9.797 9.676 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.789 -7.145 10.519 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.200 -8.171 10.686 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.181 -9.567 12.267 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.575 -9.327 11.608 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.183 -7.726 13.180 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.462 -6.747 12.488 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.097 -7.563 13.995 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.227 -9.053 14.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.044 -7.535 16.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.516 -7.783 15.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.360 -6.339 15.185 1.00 0.00 H new ATOM 339 N ALA A 21 -3.313 -8.903 7.576 1.00 0.00 N ATOM 340 CA ALA A 21 -4.508 -9.383 6.828 1.00 0.00 C ATOM 341 C ALA A 21 -4.193 -10.727 6.169 1.00 0.00 C ATOM 342 O ALA A 21 -5.062 -11.556 5.980 1.00 0.00 O ATOM 343 CB ALA A 21 -4.875 -8.360 5.751 1.00 0.00 C ATOM 0 H ALA A 21 -2.855 -8.083 7.178 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.344 -9.505 7.516 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.749 -8.708 5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.099 -7.402 6.220 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.038 -8.240 5.063 1.00 0.00 H new ATOM 349 N GLY A 22 -2.955 -10.951 5.818 1.00 0.00 N ATOM 350 CA GLY A 22 -2.586 -12.243 5.172 1.00 0.00 C ATOM 351 C GLY A 22 -1.847 -11.973 3.860 1.00 0.00 C ATOM 352 O GLY A 22 -1.256 -12.862 3.277 1.00 0.00 O ATOM 0 H GLY A 22 -2.184 -10.296 5.951 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.956 -12.828 5.842 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.482 -12.834 4.981 1.00 0.00 H new ATOM 356 N ILE A 23 -1.876 -10.757 3.384 1.00 0.00 N ATOM 357 CA ILE A 23 -1.175 -10.442 2.105 1.00 0.00 C ATOM 358 C ILE A 23 0.150 -9.740 2.403 1.00 0.00 C ATOM 359 O ILE A 23 0.189 -8.708 3.044 1.00 0.00 O ATOM 360 CB ILE A 23 -2.045 -9.524 1.236 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.506 -9.589 1.695 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.956 -9.982 -0.219 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.402 -8.910 0.655 1.00 0.00 C ATOM 0 H ILE A 23 -2.353 -9.970 3.824 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.988 -11.373 1.570 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.687 -8.499 1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.810 -10.627 1.829 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.616 -9.097 2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.572 -9.334 -0.843 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.920 -9.930 -0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.312 -11.009 -0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.440 -8.957 0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.104 -7.868 0.543 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.300 -9.421 -0.302 1.00 0.00 H new ATOM 375 N THR A 24 1.237 -10.288 1.934 1.00 0.00 N ATOM 376 CA THR A 24 2.561 -9.652 2.176 1.00 0.00 C ATOM 377 C THR A 24 3.234 -9.377 0.831 1.00 0.00 C ATOM 378 O THR A 24 4.444 -9.361 0.720 1.00 0.00 O ATOM 379 CB THR A 24 3.439 -10.593 3.004 1.00 0.00 C ATOM 380 OG1 THR A 24 2.984 -11.930 2.841 1.00 0.00 O ATOM 381 CG2 THR A 24 3.358 -10.199 4.479 1.00 0.00 C ATOM 0 H THR A 24 1.264 -11.152 1.392 1.00 0.00 H new ATOM 0 HA THR A 24 2.426 -8.717 2.720 1.00 0.00 H new ATOM 0 HB THR A 24 4.473 -10.519 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.547 -12.534 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.983 -10.869 5.069 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.708 -9.174 4.602 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.325 -10.273 4.819 1.00 0.00 H new ATOM 389 N SER A 25 2.456 -9.165 -0.193 1.00 0.00 N ATOM 390 CA SER A 25 3.041 -8.896 -1.536 1.00 0.00 C ATOM 391 C SER A 25 3.726 -7.527 -1.534 1.00 0.00 C ATOM 392 O SER A 25 3.709 -6.814 -0.549 1.00 0.00 O ATOM 393 CB SER A 25 1.929 -8.913 -2.585 1.00 0.00 C ATOM 394 OG SER A 25 2.250 -9.858 -3.597 1.00 0.00 O ATOM 0 H SER A 25 1.437 -9.166 -0.158 1.00 0.00 H new ATOM 0 HA SER A 25 3.777 -9.664 -1.773 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.978 -9.171 -2.119 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.811 -7.921 -3.022 1.00 0.00 H new ATOM 0 HG SER A 25 1.537 -9.872 -4.270 1.00 0.00 H new ATOM 400 N ASP A 26 4.331 -7.155 -2.629 1.00 0.00 N ATOM 401 CA ASP A 26 5.019 -5.833 -2.691 1.00 0.00 C ATOM 402 C ASP A 26 4.431 -4.999 -3.834 1.00 0.00 C ATOM 403 O ASP A 26 4.853 -3.888 -4.082 1.00 0.00 O ATOM 404 CB ASP A 26 6.515 -6.050 -2.939 1.00 0.00 C ATOM 405 CG ASP A 26 7.266 -6.020 -1.605 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.666 -5.628 -0.619 1.00 0.00 O ATOM 407 OD2 ASP A 26 8.430 -6.389 -1.595 1.00 0.00 O ATOM 0 H ASP A 26 4.379 -7.709 -3.484 1.00 0.00 H new ATOM 0 HA ASP A 26 4.876 -5.306 -1.748 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.676 -7.006 -3.437 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.900 -5.276 -3.602 1.00 0.00 H new ATOM 412 N PHE A 27 3.464 -5.525 -4.533 1.00 0.00 N ATOM 413 CA PHE A 27 2.855 -4.761 -5.659 1.00 0.00 C ATOM 414 C PHE A 27 1.828 -3.766 -5.108 1.00 0.00 C ATOM 415 O PHE A 27 1.718 -2.650 -5.573 1.00 0.00 O ATOM 416 CB PHE A 27 2.168 -5.742 -6.617 1.00 0.00 C ATOM 417 CG PHE A 27 1.162 -5.012 -7.480 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.497 -3.782 -8.055 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.104 -5.568 -7.705 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.568 -3.106 -8.856 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.034 -4.894 -8.507 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.698 -3.662 -9.083 1.00 0.00 C ATOM 0 H PHE A 27 3.068 -6.452 -4.374 1.00 0.00 H new ATOM 0 HA PHE A 27 3.630 -4.212 -6.194 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.913 -6.229 -7.247 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.669 -6.527 -6.049 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.473 -3.353 -7.881 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.363 -6.517 -7.260 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.828 -2.156 -9.299 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.009 -5.324 -8.681 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.414 -3.141 -9.701 1.00 0.00 H new ATOM 432 N TYR A 28 1.062 -4.174 -4.136 1.00 0.00 N ATOM 433 CA TYR A 28 0.027 -3.266 -3.568 1.00 0.00 C ATOM 434 C TYR A 28 0.673 -2.259 -2.617 1.00 0.00 C ATOM 435 O TYR A 28 0.214 -1.143 -2.475 1.00 0.00 O ATOM 436 CB TYR A 28 -1.006 -4.106 -2.817 1.00 0.00 C ATOM 437 CG TYR A 28 -1.572 -5.127 -3.766 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.905 -4.743 -5.065 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.754 -6.451 -3.355 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.426 -5.678 -5.959 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.273 -7.395 -4.252 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.610 -7.004 -5.556 1.00 0.00 C ATOM 443 OH TYR A 28 -3.114 -7.925 -6.449 1.00 0.00 O ATOM 0 H TYR A 28 1.108 -5.099 -3.709 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.459 -2.716 -4.374 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.544 -4.599 -1.962 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.801 -3.470 -2.427 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.759 -3.720 -5.379 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.495 -6.746 -2.349 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.687 -5.378 -6.963 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.413 -8.419 -3.940 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.925 -7.567 -6.866 1.00 0.00 H new ATOM 453 N PHE A 29 1.731 -2.642 -1.965 1.00 0.00 N ATOM 454 CA PHE A 29 2.402 -1.698 -1.023 1.00 0.00 C ATOM 455 C PHE A 29 3.199 -0.654 -1.810 1.00 0.00 C ATOM 456 O PHE A 29 3.099 0.531 -1.563 1.00 0.00 O ATOM 457 CB PHE A 29 3.354 -2.472 -0.107 1.00 0.00 C ATOM 458 CG PHE A 29 2.585 -3.181 0.993 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.355 -2.681 1.449 1.00 0.00 C ATOM 460 CD2 PHE A 29 3.114 -4.350 1.559 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.663 -3.349 2.465 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.417 -5.014 2.576 1.00 0.00 C ATOM 463 CZ PHE A 29 1.193 -4.513 3.027 1.00 0.00 C ATOM 0 H PHE A 29 2.162 -3.563 -2.040 1.00 0.00 H new ATOM 0 HA PHE A 29 1.642 -1.198 -0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.916 -3.200 -0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.079 -1.788 0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.943 -1.781 1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.060 -4.738 1.210 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.283 -2.964 2.816 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.826 -5.914 3.012 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.656 -5.026 3.811 1.00 0.00 H new ATOM 473 N ASN A 30 3.999 -1.083 -2.747 1.00 0.00 N ATOM 474 CA ASN A 30 4.809 -0.112 -3.539 1.00 0.00 C ATOM 475 C ASN A 30 3.889 0.878 -4.262 1.00 0.00 C ATOM 476 O ASN A 30 4.285 1.980 -4.586 1.00 0.00 O ATOM 477 CB ASN A 30 5.638 -0.870 -4.577 1.00 0.00 C ATOM 478 CG ASN A 30 7.119 -0.522 -4.412 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.772 -0.137 -5.361 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.682 -0.643 -3.240 1.00 0.00 N ATOM 0 H ASN A 30 4.127 -2.063 -2.999 1.00 0.00 H new ATOM 0 HA ASN A 30 5.466 0.435 -2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.492 -1.944 -4.459 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.304 -0.612 -5.582 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.669 -0.414 -3.122 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.135 -0.966 -2.442 1.00 0.00 H new ATOM 487 N ALA A 31 2.673 0.494 -4.537 1.00 0.00 N ATOM 488 CA ALA A 31 1.750 1.417 -5.259 1.00 0.00 C ATOM 489 C ALA A 31 1.019 2.328 -4.266 1.00 0.00 C ATOM 490 O ALA A 31 0.444 3.330 -4.643 1.00 0.00 O ATOM 491 CB ALA A 31 0.724 0.596 -6.043 1.00 0.00 C ATOM 0 H ALA A 31 2.279 -0.415 -4.295 1.00 0.00 H new ATOM 0 HA ALA A 31 2.333 2.035 -5.942 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.048 1.268 -6.572 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.240 -0.040 -6.762 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.152 -0.026 -5.354 1.00 0.00 H new ATOM 497 N ILE A 32 1.026 1.989 -3.007 1.00 0.00 N ATOM 498 CA ILE A 32 0.320 2.840 -2.004 1.00 0.00 C ATOM 499 C ILE A 32 0.996 4.219 -1.920 1.00 0.00 C ATOM 500 O ILE A 32 0.338 5.228 -1.765 1.00 0.00 O ATOM 501 CB ILE A 32 0.344 2.128 -0.633 1.00 0.00 C ATOM 502 CG1 ILE A 32 -1.006 1.443 -0.400 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.596 3.127 0.505 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.034 0.828 1.000 1.00 0.00 C ATOM 0 H ILE A 32 1.488 1.162 -2.628 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.717 2.990 -2.306 1.00 0.00 H new ATOM 0 HB ILE A 32 1.151 1.396 -0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.815 2.165 -0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.167 0.670 -1.151 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.608 2.598 1.458 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.557 3.619 0.351 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.197 3.875 0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.995 0.341 1.164 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.234 0.093 1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.892 1.611 1.744 1.00 0.00 H new ATOM 516 N ASN A 33 2.296 4.271 -2.005 1.00 0.00 N ATOM 517 CA ASN A 33 2.995 5.589 -1.911 1.00 0.00 C ATOM 518 C ASN A 33 2.921 6.327 -3.249 1.00 0.00 C ATOM 519 O ASN A 33 3.292 7.480 -3.349 1.00 0.00 O ATOM 520 CB ASN A 33 4.462 5.365 -1.537 1.00 0.00 C ATOM 521 CG ASN A 33 5.189 4.696 -2.703 1.00 0.00 C ATOM 522 OD1 ASN A 33 4.564 4.175 -3.604 1.00 0.00 O ATOM 523 ND2 ASN A 33 6.494 4.687 -2.724 1.00 0.00 N ATOM 0 H ASN A 33 2.905 3.463 -2.135 1.00 0.00 H new ATOM 0 HA ASN A 33 2.506 6.192 -1.146 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.936 6.316 -1.297 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.530 4.741 -0.646 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.989 4.242 -3.497 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.019 5.125 -1.967 1.00 0.00 H new ATOM 530 N LYS A 34 2.451 5.681 -4.281 1.00 0.00 N ATOM 531 CA LYS A 34 2.366 6.363 -5.604 1.00 0.00 C ATOM 532 C LYS A 34 0.937 6.850 -5.850 1.00 0.00 C ATOM 533 O LYS A 34 0.695 7.684 -6.700 1.00 0.00 O ATOM 534 CB LYS A 34 2.766 5.385 -6.710 1.00 0.00 C ATOM 535 CG LYS A 34 4.212 5.655 -7.133 1.00 0.00 C ATOM 536 CD LYS A 34 4.736 4.468 -7.942 1.00 0.00 C ATOM 537 CE LYS A 34 5.442 3.485 -7.006 1.00 0.00 C ATOM 538 NZ LYS A 34 5.140 2.090 -7.432 1.00 0.00 N ATOM 0 H LYS A 34 2.124 4.715 -4.266 1.00 0.00 H new ATOM 0 HA LYS A 34 3.042 7.218 -5.608 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.665 4.359 -6.357 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.099 5.495 -7.565 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.264 6.566 -7.729 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.836 5.813 -6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.912 3.971 -8.454 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.427 4.815 -8.711 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.518 3.657 -7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.112 3.643 -5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.560 1.623 -6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.620 2.107 -8.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.029 1.565 -7.556 1.00 0.00 H new ATOM 552 N ALA A 35 -0.013 6.335 -5.117 1.00 0.00 N ATOM 553 CA ALA A 35 -1.426 6.772 -5.313 1.00 0.00 C ATOM 554 C ALA A 35 -1.474 8.292 -5.474 1.00 0.00 C ATOM 555 O ALA A 35 -0.605 9.003 -5.007 1.00 0.00 O ATOM 556 CB ALA A 35 -2.261 6.361 -4.097 1.00 0.00 C ATOM 0 H ALA A 35 0.128 5.632 -4.392 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.830 6.300 -6.208 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.293 6.680 -4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.229 5.277 -3.983 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.856 6.832 -3.201 1.00 0.00 H new ATOM 562 N LYS A 36 -2.478 8.801 -6.136 1.00 0.00 N ATOM 563 CA LYS A 36 -2.573 10.276 -6.328 1.00 0.00 C ATOM 564 C LYS A 36 -2.968 10.942 -5.008 1.00 0.00 C ATOM 565 O LYS A 36 -2.253 11.775 -4.487 1.00 0.00 O ATOM 566 CB LYS A 36 -3.631 10.593 -7.389 1.00 0.00 C ATOM 567 CG LYS A 36 -3.209 9.996 -8.734 1.00 0.00 C ATOM 568 CD LYS A 36 -3.991 8.706 -8.988 1.00 0.00 C ATOM 569 CE LYS A 36 -5.010 8.937 -10.105 1.00 0.00 C ATOM 570 NZ LYS A 36 -4.461 8.432 -11.395 1.00 0.00 N ATOM 0 H LYS A 36 -3.236 8.259 -6.552 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.605 10.656 -6.655 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.596 10.186 -7.087 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.755 11.672 -7.482 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.396 10.711 -9.536 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.139 9.791 -8.733 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.308 7.903 -9.265 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.500 8.391 -8.077 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.944 8.426 -9.871 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.240 9.999 -10.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.155 8.590 -12.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.581 8.939 -11.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.263 7.414 -11.313 1.00 0.00 H new ATOM 584 N THR A 37 -4.101 10.589 -4.462 1.00 0.00 N ATOM 585 CA THR A 37 -4.528 11.215 -3.177 1.00 0.00 C ATOM 586 C THR A 37 -4.788 10.127 -2.133 1.00 0.00 C ATOM 587 O THR A 37 -4.425 8.981 -2.311 1.00 0.00 O ATOM 588 CB THR A 37 -5.810 12.020 -3.404 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.829 11.159 -3.892 1.00 0.00 O ATOM 590 CG2 THR A 37 -5.545 13.131 -4.422 1.00 0.00 C ATOM 0 H THR A 37 -4.746 9.899 -4.847 1.00 0.00 H new ATOM 0 HA THR A 37 -3.739 11.877 -2.819 1.00 0.00 H new ATOM 0 HB THR A 37 -6.131 12.464 -2.462 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.651 11.673 -4.036 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.459 13.703 -4.582 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.765 13.792 -4.044 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.222 12.691 -5.365 1.00 0.00 H new ATOM 598 N VAL A 38 -5.414 10.481 -1.043 1.00 0.00 N ATOM 599 CA VAL A 38 -5.699 9.472 0.016 1.00 0.00 C ATOM 600 C VAL A 38 -6.698 8.449 -0.509 1.00 0.00 C ATOM 601 O VAL A 38 -6.475 7.259 -0.448 1.00 0.00 O ATOM 602 CB VAL A 38 -6.280 10.174 1.241 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.336 9.187 2.411 1.00 0.00 C ATOM 604 CG2 VAL A 38 -5.390 11.362 1.612 1.00 0.00 C ATOM 0 H VAL A 38 -5.740 11.426 -0.841 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.775 8.964 0.292 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.286 10.530 1.019 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.750 9.685 3.288 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.967 8.340 2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.330 8.833 2.637 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.802 11.866 2.486 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.385 11.007 1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.349 12.061 0.776 1.00 0.00 H new ATOM 614 N GLU A 39 -7.797 8.904 -1.031 1.00 0.00 N ATOM 615 CA GLU A 39 -8.805 7.953 -1.568 1.00 0.00 C ATOM 616 C GLU A 39 -8.110 7.006 -2.545 1.00 0.00 C ATOM 617 O GLU A 39 -8.534 5.887 -2.747 1.00 0.00 O ATOM 618 CB GLU A 39 -9.909 8.725 -2.296 1.00 0.00 C ATOM 619 CG GLU A 39 -9.311 9.475 -3.488 1.00 0.00 C ATOM 620 CD GLU A 39 -10.356 10.431 -4.066 1.00 0.00 C ATOM 621 OE1 GLU A 39 -10.733 11.356 -3.366 1.00 0.00 O ATOM 622 OE2 GLU A 39 -10.761 10.221 -5.198 1.00 0.00 O ATOM 0 H GLU A 39 -8.042 9.891 -1.110 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.251 7.385 -0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.683 8.037 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.386 9.428 -1.613 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.427 10.031 -3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.988 8.767 -4.252 1.00 0.00 H new ATOM 629 N GLU A 40 -7.036 7.444 -3.146 1.00 0.00 N ATOM 630 CA GLU A 40 -6.305 6.562 -4.099 1.00 0.00 C ATOM 631 C GLU A 40 -5.422 5.602 -3.302 1.00 0.00 C ATOM 632 O GLU A 40 -5.250 4.455 -3.661 1.00 0.00 O ATOM 633 CB GLU A 40 -5.444 7.414 -5.029 1.00 0.00 C ATOM 634 CG GLU A 40 -6.350 8.156 -6.014 1.00 0.00 C ATOM 635 CD GLU A 40 -6.673 7.245 -7.199 1.00 0.00 C ATOM 636 OE1 GLU A 40 -5.770 6.566 -7.662 1.00 0.00 O ATOM 637 OE2 GLU A 40 -7.816 7.239 -7.622 1.00 0.00 O ATOM 0 H GLU A 40 -6.635 8.373 -3.018 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.014 5.993 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.856 8.126 -4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.738 6.784 -5.570 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.270 8.463 -5.517 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.858 9.064 -6.363 1.00 0.00 H new ATOM 644 N VAL A 41 -4.875 6.063 -2.211 1.00 0.00 N ATOM 645 CA VAL A 41 -4.021 5.178 -1.375 1.00 0.00 C ATOM 646 C VAL A 41 -4.905 4.099 -0.750 1.00 0.00 C ATOM 647 O VAL A 41 -4.799 2.930 -1.066 1.00 0.00 O ATOM 648 CB VAL A 41 -3.364 6.002 -0.267 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.241 5.190 0.382 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.785 7.282 -0.867 1.00 0.00 C ATOM 0 H VAL A 41 -4.984 7.016 -1.863 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.245 4.719 -1.988 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.108 6.254 0.488 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.775 5.780 1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.653 4.275 0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.494 4.936 -0.370 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.316 7.873 -0.080 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.041 7.026 -1.622 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.585 7.862 -1.328 1.00 0.00 H new ATOM 660 N ASN A 42 -5.786 4.492 0.130 1.00 0.00 N ATOM 661 CA ASN A 42 -6.697 3.509 0.778 1.00 0.00 C ATOM 662 C ASN A 42 -7.426 2.707 -0.299 1.00 0.00 C ATOM 663 O ASN A 42 -7.805 1.570 -0.093 1.00 0.00 O ATOM 664 CB ASN A 42 -7.722 4.264 1.627 1.00 0.00 C ATOM 665 CG ASN A 42 -7.027 4.852 2.857 1.00 0.00 C ATOM 666 OD1 ASN A 42 -6.348 4.149 3.578 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.170 6.120 3.128 1.00 0.00 N ATOM 0 H ASN A 42 -5.913 5.459 0.429 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.121 2.832 1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.182 5.059 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.522 3.591 1.935 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.711 6.522 3.946 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.740 6.710 2.522 1.00 0.00 H new ATOM 674 N ALA A 43 -7.631 3.292 -1.447 1.00 0.00 N ATOM 675 CA ALA A 43 -8.338 2.566 -2.537 1.00 0.00 C ATOM 676 C ALA A 43 -7.476 1.401 -3.020 1.00 0.00 C ATOM 677 O ALA A 43 -7.954 0.299 -3.196 1.00 0.00 O ATOM 678 CB ALA A 43 -8.600 3.520 -3.705 1.00 0.00 C ATOM 0 H ALA A 43 -7.339 4.242 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.286 2.185 -2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.118 2.986 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.217 4.351 -3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.652 3.903 -4.082 1.00 0.00 H new ATOM 684 N LEU A 44 -6.212 1.634 -3.244 1.00 0.00 N ATOM 685 CA LEU A 44 -5.329 0.534 -3.724 1.00 0.00 C ATOM 686 C LEU A 44 -5.355 -0.629 -2.730 1.00 0.00 C ATOM 687 O LEU A 44 -5.319 -1.783 -3.111 1.00 0.00 O ATOM 688 CB LEU A 44 -3.900 1.055 -3.861 1.00 0.00 C ATOM 689 CG LEU A 44 -3.664 1.490 -5.307 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.602 2.591 -5.344 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.183 0.289 -6.128 1.00 0.00 C ATOM 0 H LEU A 44 -5.753 2.536 -3.116 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.687 0.184 -4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.739 1.894 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.188 0.279 -3.581 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.595 1.870 -5.728 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.434 2.900 -6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.943 3.446 -4.760 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.671 2.212 -4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.014 0.598 -7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.253 -0.091 -5.706 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.940 -0.495 -6.103 1.00 0.00 H new ATOM 703 N LYS A 45 -5.414 -0.341 -1.460 1.00 0.00 N ATOM 704 CA LYS A 45 -5.438 -1.437 -0.455 1.00 0.00 C ATOM 705 C LYS A 45 -6.707 -2.272 -0.640 1.00 0.00 C ATOM 706 O LYS A 45 -6.707 -3.470 -0.434 1.00 0.00 O ATOM 707 CB LYS A 45 -5.414 -0.844 0.955 1.00 0.00 C ATOM 708 CG LYS A 45 -4.451 -1.649 1.831 1.00 0.00 C ATOM 709 CD LYS A 45 -3.007 -1.281 1.478 1.00 0.00 C ATOM 710 CE LYS A 45 -2.322 -2.469 0.794 1.00 0.00 C ATOM 711 NZ LYS A 45 -1.868 -2.065 -0.567 1.00 0.00 N ATOM 0 H LYS A 45 -5.447 0.603 -1.076 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.563 -2.072 -0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.102 0.200 0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.415 -0.862 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.643 -1.443 2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.612 -2.716 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.994 -0.413 0.819 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.461 -1.005 2.380 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.472 -2.804 1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.012 -3.310 0.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.154 -2.740 -0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.680 -2.061 -1.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.452 -1.113 -0.526 1.00 0.00 H new ATOM 725 N ASN A 46 -7.788 -1.653 -1.028 1.00 0.00 N ATOM 726 CA ASN A 46 -9.052 -2.418 -1.227 1.00 0.00 C ATOM 727 C ASN A 46 -8.991 -3.168 -2.560 1.00 0.00 C ATOM 728 O ASN A 46 -9.572 -4.223 -2.717 1.00 0.00 O ATOM 729 CB ASN A 46 -10.239 -1.453 -1.242 1.00 0.00 C ATOM 730 CG ASN A 46 -10.215 -0.596 0.024 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.337 -0.736 0.851 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.153 0.292 0.210 1.00 0.00 N ATOM 0 H ASN A 46 -7.851 -0.652 -1.216 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.174 -3.131 -0.412 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.193 -0.817 -2.126 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.174 -2.010 -1.299 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.149 0.869 1.051 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.890 0.409 -0.485 1.00 0.00 H new ATOM 739 N GLU A 47 -8.289 -2.631 -3.519 1.00 0.00 N ATOM 740 CA GLU A 47 -8.187 -3.310 -4.840 1.00 0.00 C ATOM 741 C GLU A 47 -7.629 -4.715 -4.639 1.00 0.00 C ATOM 742 O GLU A 47 -7.840 -5.601 -5.445 1.00 0.00 O ATOM 743 CB GLU A 47 -7.254 -2.511 -5.752 1.00 0.00 C ATOM 744 CG GLU A 47 -7.255 -3.121 -7.154 1.00 0.00 C ATOM 745 CD GLU A 47 -5.816 -3.409 -7.585 1.00 0.00 C ATOM 746 OE1 GLU A 47 -4.915 -2.854 -6.979 1.00 0.00 O ATOM 747 OE2 GLU A 47 -5.640 -4.178 -8.517 1.00 0.00 O ATOM 0 H GLU A 47 -7.781 -1.750 -3.444 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.173 -3.372 -5.300 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.577 -1.471 -5.797 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.243 -2.513 -5.345 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.839 -4.041 -7.162 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.727 -2.437 -7.859 1.00 0.00 H new ATOM 754 N ILE A 48 -6.926 -4.933 -3.564 1.00 0.00 N ATOM 755 CA ILE A 48 -6.366 -6.286 -3.310 1.00 0.00 C ATOM 756 C ILE A 48 -7.523 -7.251 -3.061 1.00 0.00 C ATOM 757 O ILE A 48 -7.571 -8.335 -3.603 1.00 0.00 O ATOM 758 CB ILE A 48 -5.449 -6.243 -2.087 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.450 -5.095 -2.240 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.691 -7.564 -1.970 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.648 -4.937 -0.947 1.00 0.00 C ATOM 0 H ILE A 48 -6.716 -4.233 -2.852 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.785 -6.619 -4.170 1.00 0.00 H new ATOM 0 HB ILE A 48 -6.048 -6.088 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.778 -5.293 -3.075 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -4.977 -4.169 -2.468 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.038 -7.533 -1.098 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.402 -8.383 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.092 -7.720 -2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.937 -4.119 -1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.327 -4.719 -0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.109 -5.861 -0.738 1.00 0.00 H new ATOM 773 N LEU A 49 -8.467 -6.858 -2.255 1.00 0.00 N ATOM 774 CA LEU A 49 -9.628 -7.750 -1.994 1.00 0.00 C ATOM 775 C LEU A 49 -10.158 -8.265 -3.335 1.00 0.00 C ATOM 776 O LEU A 49 -10.571 -9.402 -3.456 1.00 0.00 O ATOM 777 CB LEU A 49 -10.729 -6.967 -1.273 1.00 0.00 C ATOM 778 CG LEU A 49 -10.859 -7.464 0.168 1.00 0.00 C ATOM 779 CD1 LEU A 49 -9.478 -7.481 0.828 1.00 0.00 C ATOM 780 CD2 LEU A 49 -11.784 -6.528 0.948 1.00 0.00 C ATOM 0 H LEU A 49 -8.485 -5.962 -1.768 1.00 0.00 H new ATOM 0 HA LEU A 49 -9.321 -8.587 -1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.495 -5.902 -1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.677 -7.089 -1.796 1.00 0.00 H new ATOM 0 HG LEU A 49 -11.275 -8.471 0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -9.570 -7.835 1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -8.817 -8.147 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -9.062 -6.473 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -11.877 -6.881 1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.367 -5.521 0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.768 -6.514 0.478 1.00 0.00 H new ATOM 792 N LYS A 50 -10.136 -7.436 -4.347 1.00 0.00 N ATOM 793 CA LYS A 50 -10.625 -7.877 -5.686 1.00 0.00 C ATOM 794 C LYS A 50 -9.453 -8.460 -6.474 1.00 0.00 C ATOM 795 O LYS A 50 -9.266 -9.660 -6.527 1.00 0.00 O ATOM 796 CB LYS A 50 -11.204 -6.679 -6.443 1.00 0.00 C ATOM 797 CG LYS A 50 -12.732 -6.719 -6.371 1.00 0.00 C ATOM 798 CD LYS A 50 -13.315 -6.579 -7.779 1.00 0.00 C ATOM 799 CE LYS A 50 -14.741 -6.035 -7.685 1.00 0.00 C ATOM 800 NZ LYS A 50 -15.086 -5.318 -8.945 1.00 0.00 N ATOM 0 H LYS A 50 -9.801 -6.474 -4.303 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.402 -8.632 -5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.833 -5.749 -6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.878 -6.700 -7.483 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.061 -7.656 -5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.097 -5.914 -5.733 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.697 -5.909 -8.376 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.315 -7.546 -8.283 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.442 -6.852 -7.516 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.828 -5.359 -6.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.056 -4.949 -8.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.424 -4.529 -9.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.019 -5.976 -9.748 1.00 0.00 H new ATOM 814 N ALA A 51 -8.643 -7.625 -7.070 1.00 0.00 N ATOM 815 CA ALA A 51 -7.476 -8.154 -7.824 1.00 0.00 C ATOM 816 C ALA A 51 -6.684 -9.037 -6.870 1.00 0.00 C ATOM 817 O ALA A 51 -6.716 -8.835 -5.676 1.00 0.00 O ATOM 818 CB ALA A 51 -6.600 -6.994 -8.303 1.00 0.00 C ATOM 0 H ALA A 51 -8.740 -6.610 -7.066 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.803 -8.721 -8.696 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.746 -7.387 -8.855 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.183 -6.342 -8.953 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.246 -6.426 -7.443 1.00 0.00 H new ATOM 824 N HIS A 52 -5.989 -10.024 -7.358 1.00 0.00 N ATOM 825 CA HIS A 52 -5.233 -10.891 -6.429 1.00 0.00 C ATOM 826 C HIS A 52 -6.246 -11.625 -5.545 1.00 0.00 C ATOM 827 O HIS A 52 -7.407 -11.275 -5.498 1.00 0.00 O ATOM 828 CB HIS A 52 -4.289 -10.010 -5.588 1.00 0.00 C ATOM 829 CG HIS A 52 -4.154 -10.530 -4.184 1.00 0.00 C ATOM 830 ND1 HIS A 52 -3.009 -11.167 -3.745 1.00 0.00 N ATOM 831 CD2 HIS A 52 -5.003 -10.492 -3.106 1.00 0.00 C ATOM 832 CE1 HIS A 52 -3.193 -11.482 -2.453 1.00 0.00 C ATOM 833 NE2 HIS A 52 -4.392 -11.094 -2.012 1.00 0.00 N ATOM 0 H HIS A 52 -5.914 -10.262 -8.347 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.628 -11.624 -6.963 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.307 -9.974 -6.060 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.669 -8.988 -5.564 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -2.176 -11.362 -4.301 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.993 -10.061 -3.108 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.459 -11.988 -1.844 1.00 0.00 H new ATOM 841 N ALA A 53 -5.816 -12.640 -4.859 1.00 0.00 N ATOM 842 CA ALA A 53 -6.752 -13.406 -3.985 1.00 0.00 C ATOM 843 C ALA A 53 -7.754 -14.166 -4.856 1.00 0.00 C ATOM 844 O ALA A 53 -8.820 -14.485 -4.358 1.00 0.00 O ATOM 845 CB ALA A 53 -7.506 -12.444 -3.058 1.00 0.00 C ATOM 846 OXT ALA A 53 -7.436 -14.418 -6.007 1.00 0.00 O ATOM 0 H ALA A 53 -4.853 -12.977 -4.863 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.182 -14.112 -3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.187 -13.010 -2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.792 -11.905 -2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.075 -11.733 -3.657 1.00 0.00 H new