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 -48:sc= -4.3! USER MOD Set 1.2: A 52 HIS : no HD1:sc= -1.25 X(o=-5.5,f=-5.9) USER MOD Single : A 9 ASN :FLIP amide:sc= -2.91! C(o=-5.6!,f=-2.9!) 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 -62:sc= 0.934 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.78 K(o=-1.8,f=-3.1!) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.269 F(o=-0.79,f=-0.27) 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= -2.1 K(o=-2.1,f=-7.1!) USER MOD Single : A 45 LYS NZ :NH3+ 144:sc= -7.03! (180deg=-9.56!) USER MOD Single : A 46 ASN : amide:sc= -0.0139 K(o=-0.014,f=-1.6!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 -0.045 9.168 4.384 1.00 0.00 N ATOM 150 CA ASN A 9 -0.793 9.084 5.667 1.00 0.00 C ATOM 151 C ASN A 9 -1.516 7.739 5.740 1.00 0.00 C ATOM 152 O ASN A 9 -0.997 6.772 6.261 1.00 0.00 O ATOM 153 CB ASN A 9 -1.820 10.223 5.749 1.00 0.00 C ATOM 154 CG ASN A 9 -2.057 10.834 4.360 1.00 0.00 C ATOM 155 OD1 ASN A 9 -2.146 10.053 3.315 1.00 0.00 O flip ATOM 156 ND2 ASN A 9 -2.158 12.037 4.226 1.00 0.00 N flip ATOM 0 HA ASN A 9 -0.095 9.173 6.499 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.760 9.845 6.152 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.465 10.992 6.435 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.089 12.648 5.040 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.312 12.436 3.300 1.00 0.00 H new ATOM 163 N ALA A 10 -2.710 7.670 5.220 1.00 0.00 N ATOM 164 CA ALA A 10 -3.467 6.389 5.253 1.00 0.00 C ATOM 165 C ALA A 10 -2.622 5.274 4.629 1.00 0.00 C ATOM 166 O ALA A 10 -2.883 4.104 4.824 1.00 0.00 O ATOM 167 CB ALA A 10 -4.762 6.548 4.457 1.00 0.00 C ATOM 0 H ALA A 10 -3.195 8.448 4.773 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.699 6.131 6.286 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.320 5.612 4.479 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.366 7.340 4.899 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.525 6.806 3.425 1.00 0.00 H new ATOM 173 N LYS A 11 -1.619 5.627 3.870 1.00 0.00 N ATOM 174 CA LYS A 11 -0.767 4.586 3.225 1.00 0.00 C ATOM 175 C LYS A 11 -0.156 3.667 4.291 1.00 0.00 C ATOM 176 O LYS A 11 -0.529 2.518 4.418 1.00 0.00 O ATOM 177 CB LYS A 11 0.352 5.255 2.416 1.00 0.00 C ATOM 178 CG LYS A 11 0.844 6.516 3.135 1.00 0.00 C ATOM 179 CD LYS A 11 2.359 6.432 3.327 1.00 0.00 C ATOM 180 CE LYS A 11 3.049 6.453 1.962 1.00 0.00 C ATOM 181 NZ LYS A 11 4.479 6.066 2.120 1.00 0.00 N ATOM 0 H LYS A 11 -1.353 6.591 3.669 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.387 3.990 2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.179 4.558 2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.013 5.513 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.588 7.402 2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.349 6.614 4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.706 7.268 3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.618 5.519 3.863 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.549 5.766 1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.977 7.448 1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.947 6.081 1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.952 6.738 2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.537 5.109 2.522 1.00 0.00 H new ATOM 195 N GLU A 12 0.785 4.157 5.053 1.00 0.00 N ATOM 196 CA GLU A 12 1.421 3.304 6.099 1.00 0.00 C ATOM 197 C GLU A 12 0.385 2.911 7.156 1.00 0.00 C ATOM 198 O GLU A 12 0.490 1.876 7.782 1.00 0.00 O ATOM 199 CB GLU A 12 2.556 4.083 6.766 1.00 0.00 C ATOM 200 CG GLU A 12 3.615 3.107 7.277 1.00 0.00 C ATOM 201 CD GLU A 12 4.367 3.738 8.450 1.00 0.00 C ATOM 202 OE1 GLU A 12 4.275 4.944 8.607 1.00 0.00 O ATOM 203 OE2 GLU A 12 5.021 3.003 9.171 1.00 0.00 O ATOM 0 H GLU A 12 1.141 5.111 4.996 1.00 0.00 H new ATOM 0 HA GLU A 12 1.816 2.401 5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.001 4.778 6.054 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.166 4.678 7.592 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.145 2.175 7.592 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.312 2.858 6.477 1.00 0.00 H new ATOM 210 N ASP A 13 -0.612 3.726 7.368 1.00 0.00 N ATOM 211 CA ASP A 13 -1.641 3.384 8.390 1.00 0.00 C ATOM 212 C ASP A 13 -2.338 2.084 7.984 1.00 0.00 C ATOM 213 O ASP A 13 -2.748 1.301 8.819 1.00 0.00 O ATOM 214 CB ASP A 13 -2.667 4.514 8.488 1.00 0.00 C ATOM 215 CG ASP A 13 -3.141 4.651 9.937 1.00 0.00 C ATOM 216 OD1 ASP A 13 -2.850 3.763 10.721 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.786 5.642 10.236 1.00 0.00 O ATOM 0 H ASP A 13 -0.758 4.610 6.880 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.164 3.254 9.361 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.225 5.451 8.149 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.515 4.307 7.835 1.00 0.00 H new ATOM 222 N ALA A 14 -2.465 1.843 6.709 1.00 0.00 N ATOM 223 CA ALA A 14 -3.121 0.587 6.249 1.00 0.00 C ATOM 224 C ALA A 14 -2.083 -0.532 6.233 1.00 0.00 C ATOM 225 O ALA A 14 -2.230 -1.545 6.887 1.00 0.00 O ATOM 226 CB ALA A 14 -3.666 0.784 4.834 1.00 0.00 C ATOM 0 H ALA A 14 -2.143 2.462 5.965 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.940 0.331 6.921 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.146 -0.135 4.498 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.395 1.595 4.834 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.846 1.033 4.160 1.00 0.00 H new ATOM 232 N ILE A 15 -1.028 -0.348 5.488 1.00 0.00 N ATOM 233 CA ILE A 15 0.040 -1.382 5.415 1.00 0.00 C ATOM 234 C ILE A 15 0.348 -1.930 6.809 1.00 0.00 C ATOM 235 O ILE A 15 0.653 -3.095 6.978 1.00 0.00 O ATOM 236 CB ILE A 15 1.295 -0.730 4.861 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.978 -0.103 3.504 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.383 -1.785 4.717 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.282 0.217 2.774 1.00 0.00 C ATOM 0 H ILE A 15 -0.860 0.483 4.921 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.292 -2.201 4.777 1.00 0.00 H new ATOM 0 HB ILE A 15 1.644 0.050 5.538 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.373 -0.786 2.908 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.392 0.806 3.639 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.287 -1.324 4.320 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.597 -2.222 5.692 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.045 -2.566 4.036 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.057 0.664 1.806 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.870 0.916 3.369 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.851 -0.701 2.626 1.00 0.00 H new ATOM 251 N ALA A 16 0.279 -1.096 7.809 1.00 0.00 N ATOM 252 CA ALA A 16 0.575 -1.553 9.205 1.00 0.00 C ATOM 253 C ALA A 16 -0.613 -2.341 9.781 1.00 0.00 C ATOM 254 O ALA A 16 -0.841 -2.356 10.974 1.00 0.00 O ATOM 255 CB ALA A 16 0.848 -0.334 10.089 1.00 0.00 C ATOM 0 H ALA A 16 0.029 -0.111 7.723 1.00 0.00 H new ATOM 0 HA ALA A 16 1.449 -2.203 9.182 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.064 -0.663 11.106 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.703 0.216 9.696 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.028 0.314 10.096 1.00 0.00 H new ATOM 261 N GLU A 17 -1.367 -2.996 8.942 1.00 0.00 N ATOM 262 CA GLU A 17 -2.532 -3.785 9.410 1.00 0.00 C ATOM 263 C GLU A 17 -2.752 -4.931 8.418 1.00 0.00 C ATOM 264 O GLU A 17 -3.114 -6.032 8.784 1.00 0.00 O ATOM 265 CB GLU A 17 -3.760 -2.873 9.443 1.00 0.00 C ATOM 266 CG GLU A 17 -5.040 -3.710 9.391 1.00 0.00 C ATOM 267 CD GLU A 17 -6.099 -3.082 10.298 1.00 0.00 C ATOM 268 OE1 GLU A 17 -6.440 -1.932 10.070 1.00 0.00 O ATOM 269 OE2 GLU A 17 -6.551 -3.760 11.205 1.00 0.00 O ATOM 0 H GLU A 17 -1.218 -3.015 7.933 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.362 -4.188 10.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.749 -2.268 10.350 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.733 -2.183 8.599 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.410 -3.765 8.367 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.832 -4.731 9.710 1.00 0.00 H new ATOM 276 N LEU A 18 -2.531 -4.666 7.158 1.00 0.00 N ATOM 277 CA LEU A 18 -2.713 -5.708 6.117 1.00 0.00 C ATOM 278 C LEU A 18 -1.502 -6.643 6.111 1.00 0.00 C ATOM 279 O LEU A 18 -1.608 -7.813 5.803 1.00 0.00 O ATOM 280 CB LEU A 18 -2.830 -5.018 4.760 1.00 0.00 C ATOM 281 CG LEU A 18 -3.829 -3.868 4.873 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.685 -2.952 3.662 1.00 0.00 C ATOM 283 CD2 LEU A 18 -5.252 -4.429 4.928 1.00 0.00 C ATOM 0 H LEU A 18 -2.228 -3.758 6.806 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.611 -6.290 6.322 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.857 -4.642 4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.159 -5.730 4.003 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.631 -3.301 5.782 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.397 -2.130 3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.672 -2.552 3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.883 -3.518 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.964 -3.608 5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.455 -4.997 4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.352 -5.082 5.795 1.00 0.00 H new ATOM 295 N LYS A 19 -0.346 -6.134 6.441 1.00 0.00 N ATOM 296 CA LYS A 19 0.872 -6.993 6.449 1.00 0.00 C ATOM 297 C LYS A 19 0.673 -8.161 7.420 1.00 0.00 C ATOM 298 O LYS A 19 1.329 -9.179 7.323 1.00 0.00 O ATOM 299 CB LYS A 19 2.080 -6.162 6.885 1.00 0.00 C ATOM 300 CG LYS A 19 3.368 -6.847 6.422 1.00 0.00 C ATOM 301 CD LYS A 19 4.574 -6.042 6.906 1.00 0.00 C ATOM 302 CE LYS A 19 5.533 -5.807 5.739 1.00 0.00 C ATOM 303 NZ LYS A 19 6.894 -6.278 6.115 1.00 0.00 N ATOM 0 H LYS A 19 -0.193 -5.161 6.705 1.00 0.00 H new ATOM 0 HA LYS A 19 1.045 -7.385 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.017 -5.160 6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.085 -6.050 7.969 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.414 -7.863 6.814 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.381 -6.924 5.335 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.246 -5.088 7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.084 -6.577 7.707 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.184 -6.339 4.854 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.560 -4.748 5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.548 -6.119 5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.226 -5.751 6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.861 -7.293 6.338 1.00 0.00 H new ATOM 317 N LYS A 20 -0.227 -8.021 8.355 1.00 0.00 N ATOM 318 CA LYS A 20 -0.467 -9.125 9.329 1.00 0.00 C ATOM 319 C LYS A 20 -1.436 -10.139 8.723 1.00 0.00 C ATOM 320 O LYS A 20 -1.435 -11.302 9.075 1.00 0.00 O ATOM 321 CB LYS A 20 -1.065 -8.552 10.612 1.00 0.00 C ATOM 322 CG LYS A 20 0.047 -7.921 11.452 1.00 0.00 C ATOM 323 CD LYS A 20 -0.554 -7.294 12.709 1.00 0.00 C ATOM 324 CE LYS A 20 -1.021 -5.870 12.400 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.285 -5.148 13.677 1.00 0.00 N ATOM 0 H LYS A 20 -0.806 -7.192 8.487 1.00 0.00 H new ATOM 0 HA LYS A 20 0.478 -9.618 9.558 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.823 -7.806 10.372 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.562 -9.340 11.179 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.783 -8.677 11.726 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.571 -7.163 10.870 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.393 -7.894 13.061 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.186 -7.279 13.509 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.261 -5.344 11.822 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.924 -5.896 11.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.603 -4.180 13.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.024 -5.647 14.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.413 -5.112 14.242 1.00 0.00 H new ATOM 339 N ALA A 21 -2.264 -9.708 7.811 1.00 0.00 N ATOM 340 CA ALA A 21 -3.233 -10.646 7.177 1.00 0.00 C ATOM 341 C ALA A 21 -2.482 -11.655 6.305 1.00 0.00 C ATOM 342 O ALA A 21 -3.068 -12.558 5.743 1.00 0.00 O ATOM 343 CB ALA A 21 -4.211 -9.852 6.307 1.00 0.00 C ATOM 0 H ALA A 21 -2.311 -8.745 7.477 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.781 -11.179 7.954 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.921 -10.535 5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.750 -9.135 6.927 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.659 -9.319 5.532 1.00 0.00 H new ATOM 349 N GLY A 22 -1.191 -11.507 6.180 1.00 0.00 N ATOM 350 CA GLY A 22 -0.413 -12.456 5.338 1.00 0.00 C ATOM 351 C GLY A 22 -0.098 -11.790 4.002 1.00 0.00 C ATOM 352 O GLY A 22 0.948 -12.001 3.422 1.00 0.00 O ATOM 0 H GLY A 22 -0.643 -10.770 6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.510 -12.739 5.844 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.983 -13.371 5.178 1.00 0.00 H new ATOM 356 N ILE A 23 -0.998 -10.981 3.511 1.00 0.00 N ATOM 357 CA ILE A 23 -0.751 -10.294 2.214 1.00 0.00 C ATOM 358 C ILE A 23 0.662 -9.700 2.229 1.00 0.00 C ATOM 359 O ILE A 23 0.980 -8.849 3.035 1.00 0.00 O ATOM 360 CB ILE A 23 -1.823 -9.198 2.006 1.00 0.00 C ATOM 361 CG1 ILE A 23 -2.467 -9.389 0.630 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.212 -7.791 2.082 1.00 0.00 C ATOM 363 CD1 ILE A 23 -3.973 -9.132 0.728 1.00 0.00 C ATOM 0 H ILE A 23 -1.892 -10.767 3.953 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.821 -10.998 1.385 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.566 -9.290 2.798 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.017 -8.706 -0.091 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.283 -10.401 0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.994 -7.046 1.931 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.755 -7.645 3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.453 -7.682 1.308 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.430 -9.268 -0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.416 -9.833 1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.146 -8.112 1.070 1.00 0.00 H new ATOM 375 N THR A 24 1.514 -10.145 1.349 1.00 0.00 N ATOM 376 CA THR A 24 2.901 -9.605 1.328 1.00 0.00 C ATOM 377 C THR A 24 3.255 -9.123 -0.081 1.00 0.00 C ATOM 378 O THR A 24 4.379 -8.751 -0.354 1.00 0.00 O ATOM 379 CB THR A 24 3.879 -10.700 1.759 1.00 0.00 C ATOM 380 OG1 THR A 24 3.188 -11.938 1.865 1.00 0.00 O ATOM 381 CG2 THR A 24 4.481 -10.331 3.113 1.00 0.00 C ATOM 0 H THR A 24 1.311 -10.856 0.646 1.00 0.00 H new ATOM 0 HA THR A 24 2.969 -8.763 2.017 1.00 0.00 H new ATOM 0 HB THR A 24 4.674 -10.794 1.020 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.497 -11.869 2.557 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.179 -11.108 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.009 -9.381 3.030 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.685 -10.240 3.852 1.00 0.00 H new ATOM 389 N SER A 25 2.306 -9.120 -0.975 1.00 0.00 N ATOM 390 CA SER A 25 2.593 -8.654 -2.360 1.00 0.00 C ATOM 391 C SER A 25 3.211 -7.254 -2.303 1.00 0.00 C ATOM 392 O SER A 25 2.620 -6.325 -1.790 1.00 0.00 O ATOM 393 CB SER A 25 1.291 -8.603 -3.161 1.00 0.00 C ATOM 394 OG SER A 25 1.244 -9.710 -4.052 1.00 0.00 O ATOM 0 H SER A 25 1.346 -9.420 -0.807 1.00 0.00 H new ATOM 0 HA SER A 25 3.288 -9.342 -2.841 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.435 -8.627 -2.487 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.231 -7.669 -3.720 1.00 0.00 H new ATOM 0 HG SER A 25 0.410 -9.681 -4.566 1.00 0.00 H new ATOM 400 N ASP A 26 4.397 -7.093 -2.824 1.00 0.00 N ATOM 401 CA ASP A 26 5.046 -5.750 -2.793 1.00 0.00 C ATOM 402 C ASP A 26 4.366 -4.826 -3.808 1.00 0.00 C ATOM 403 O ASP A 26 4.717 -3.674 -3.938 1.00 0.00 O ATOM 404 CB ASP A 26 6.529 -5.892 -3.151 1.00 0.00 C ATOM 405 CG ASP A 26 7.210 -6.836 -2.157 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.553 -7.248 -1.216 1.00 0.00 O ATOM 407 OD2 ASP A 26 8.378 -7.131 -2.354 1.00 0.00 O ATOM 0 H ASP A 26 4.944 -7.830 -3.269 1.00 0.00 H new ATOM 0 HA ASP A 26 4.949 -5.325 -1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.633 -6.279 -4.165 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.013 -4.916 -3.131 1.00 0.00 H new ATOM 412 N PHE A 27 3.400 -5.319 -4.529 1.00 0.00 N ATOM 413 CA PHE A 27 2.706 -4.459 -5.528 1.00 0.00 C ATOM 414 C PHE A 27 1.661 -3.595 -4.812 1.00 0.00 C ATOM 415 O PHE A 27 1.476 -2.436 -5.127 1.00 0.00 O ATOM 416 CB PHE A 27 2.024 -5.353 -6.571 1.00 0.00 C ATOM 417 CG PHE A 27 0.947 -4.577 -7.295 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.223 -3.298 -7.793 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.324 -5.135 -7.464 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.225 -2.578 -8.461 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.322 -4.416 -8.132 1.00 0.00 C ATOM 422 CZ PHE A 27 -1.047 -3.137 -8.631 1.00 0.00 C ATOM 0 H PHE A 27 3.060 -6.279 -4.471 1.00 0.00 H new ATOM 0 HA PHE A 27 3.425 -3.809 -6.026 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.761 -5.720 -7.285 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.589 -6.226 -6.085 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.205 -2.867 -7.662 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.536 -6.122 -7.079 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.437 -1.591 -8.845 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.303 -4.847 -8.262 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.816 -2.582 -9.147 1.00 0.00 H new ATOM 432 N TYR A 28 0.974 -4.159 -3.859 1.00 0.00 N ATOM 433 CA TYR A 28 -0.069 -3.389 -3.123 1.00 0.00 C ATOM 434 C TYR A 28 0.587 -2.413 -2.151 1.00 0.00 C ATOM 435 O TYR A 28 0.008 -1.416 -1.771 1.00 0.00 O ATOM 436 CB TYR A 28 -0.936 -4.361 -2.326 1.00 0.00 C ATOM 437 CG TYR A 28 -1.654 -5.302 -3.254 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.791 -4.992 -4.610 1.00 0.00 C ATOM 439 CD2 TYR A 28 -2.196 -6.485 -2.747 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.470 -5.868 -5.461 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.877 -7.362 -3.594 1.00 0.00 C ATOM 442 CZ TYR A 28 -3.015 -7.056 -4.953 1.00 0.00 C ATOM 443 OH TYR A 28 -3.686 -7.923 -5.789 1.00 0.00 O ATOM 0 H TYR A 28 1.090 -5.126 -3.556 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.675 -2.835 -3.840 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.315 -4.927 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.659 -3.807 -1.728 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.372 -4.076 -5.000 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.088 -6.722 -1.699 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.575 -5.630 -6.509 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.297 -8.276 -3.201 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.330 -7.422 -6.331 1.00 0.00 H new ATOM 453 N PHE A 29 1.779 -2.702 -1.728 1.00 0.00 N ATOM 454 CA PHE A 29 2.458 -1.798 -0.757 1.00 0.00 C ATOM 455 C PHE A 29 3.361 -0.813 -1.496 1.00 0.00 C ATOM 456 O PHE A 29 3.305 0.380 -1.272 1.00 0.00 O ATOM 457 CB PHE A 29 3.277 -2.644 0.221 1.00 0.00 C ATOM 458 CG PHE A 29 2.332 -3.313 1.191 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.239 -2.600 1.704 1.00 0.00 C ATOM 460 CD2 PHE A 29 2.532 -4.649 1.564 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.351 -3.216 2.587 1.00 0.00 C ATOM 462 CE2 PHE A 29 1.636 -5.269 2.450 1.00 0.00 C ATOM 463 CZ PHE A 29 0.546 -4.548 2.959 1.00 0.00 C ATOM 0 H PHE A 29 2.316 -3.523 -2.009 1.00 0.00 H new ATOM 0 HA PHE A 29 1.712 -1.226 -0.205 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.856 -3.393 -0.320 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.989 -2.017 0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.084 -1.571 1.415 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.373 -5.201 1.171 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.488 -2.662 2.983 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.786 -6.299 2.739 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.144 -5.024 3.640 1.00 0.00 H new ATOM 473 N ASN A 30 4.188 -1.293 -2.372 1.00 0.00 N ATOM 474 CA ASN A 30 5.084 -0.373 -3.124 1.00 0.00 C ATOM 475 C ASN A 30 4.239 0.611 -3.937 1.00 0.00 C ATOM 476 O ASN A 30 4.602 1.758 -4.108 1.00 0.00 O ATOM 477 CB ASN A 30 5.959 -1.179 -4.080 1.00 0.00 C ATOM 478 CG ASN A 30 6.950 -2.020 -3.274 1.00 0.00 C ATOM 479 OD1 ASN A 30 6.975 -1.951 -2.061 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.774 -2.816 -3.898 1.00 0.00 N ATOM 0 H ASN A 30 4.285 -2.282 -2.603 1.00 0.00 H new ATOM 0 HA ASN A 30 5.712 0.171 -2.419 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.339 -1.824 -4.702 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.496 -0.509 -4.752 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.438 -3.380 -3.368 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.754 -2.875 -4.916 1.00 0.00 H new ATOM 487 N ALA A 31 3.125 0.169 -4.454 1.00 0.00 N ATOM 488 CA ALA A 31 2.276 1.076 -5.271 1.00 0.00 C ATOM 489 C ALA A 31 1.342 1.891 -4.366 1.00 0.00 C ATOM 490 O ALA A 31 0.612 2.747 -4.826 1.00 0.00 O ATOM 491 CB ALA A 31 1.438 0.245 -6.245 1.00 0.00 C ATOM 0 H ALA A 31 2.768 -0.780 -4.345 1.00 0.00 H new ATOM 0 HA ALA A 31 2.920 1.760 -5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.814 0.907 -6.845 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.098 -0.324 -6.900 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.803 -0.442 -5.685 1.00 0.00 H new ATOM 497 N ILE A 32 1.351 1.629 -3.086 1.00 0.00 N ATOM 498 CA ILE A 32 0.456 2.388 -2.163 1.00 0.00 C ATOM 499 C ILE A 32 0.835 3.877 -2.188 1.00 0.00 C ATOM 500 O ILE A 32 -0.018 4.740 -2.264 1.00 0.00 O ATOM 501 CB ILE A 32 0.573 1.793 -0.740 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.834 1.570 -0.176 1.00 0.00 C ATOM 503 CG2 ILE A 32 1.356 2.723 0.201 1.00 0.00 C ATOM 504 CD1 ILE A 32 -0.741 1.240 1.315 1.00 0.00 C ATOM 0 H ILE A 32 1.938 0.924 -2.640 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.582 2.302 -2.484 1.00 0.00 H new ATOM 0 HB ILE A 32 1.115 0.850 -0.807 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.442 2.462 -0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.326 0.757 -0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.417 2.271 1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.362 2.875 -0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.845 3.683 0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.742 1.081 1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.148 0.335 1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.266 2.068 1.842 1.00 0.00 H new ATOM 516 N ASN A 33 2.103 4.184 -2.130 1.00 0.00 N ATOM 517 CA ASN A 33 2.523 5.615 -2.156 1.00 0.00 C ATOM 518 C ASN A 33 2.451 6.143 -3.593 1.00 0.00 C ATOM 519 O ASN A 33 2.652 7.315 -3.843 1.00 0.00 O ATOM 520 CB ASN A 33 3.959 5.737 -1.641 1.00 0.00 C ATOM 521 CG ASN A 33 4.347 7.215 -1.552 1.00 0.00 C ATOM 522 OD1 ASN A 33 3.504 8.069 -1.040 1.00 0.00 O flip ATOM 523 ND2 ASN A 33 5.429 7.597 -1.953 1.00 0.00 N flip ATOM 0 H ASN A 33 2.864 3.508 -2.066 1.00 0.00 H new ATOM 0 HA ASN A 33 1.858 6.199 -1.519 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.046 5.268 -0.661 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.642 5.211 -2.308 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.089 6.930 -2.353 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.677 8.584 -1.889 1.00 0.00 H new ATOM 530 N LYS A 34 2.167 5.288 -4.538 1.00 0.00 N ATOM 531 CA LYS A 34 2.085 5.744 -5.956 1.00 0.00 C ATOM 532 C LYS A 34 0.750 6.452 -6.191 1.00 0.00 C ATOM 533 O LYS A 34 0.606 7.244 -7.101 1.00 0.00 O ATOM 534 CB LYS A 34 2.189 4.535 -6.889 1.00 0.00 C ATOM 535 CG LYS A 34 3.631 4.385 -7.376 1.00 0.00 C ATOM 536 CD LYS A 34 4.501 3.836 -6.243 1.00 0.00 C ATOM 537 CE LYS A 34 5.514 2.839 -6.809 1.00 0.00 C ATOM 538 NZ LYS A 34 6.855 3.485 -6.884 1.00 0.00 N ATOM 0 H LYS A 34 1.988 4.295 -4.390 1.00 0.00 H new ATOM 0 HA LYS A 34 2.903 6.434 -6.160 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.875 3.631 -6.366 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.519 4.660 -7.739 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.668 3.714 -8.234 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.015 5.349 -7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.021 4.653 -5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.876 3.349 -5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.560 1.952 -6.177 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.201 2.509 -7.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.545 2.809 -7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.805 4.319 -7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.152 3.779 -5.932 1.00 0.00 H new ATOM 552 N ALA A 35 -0.231 6.168 -5.381 1.00 0.00 N ATOM 553 CA ALA A 35 -1.561 6.817 -5.558 1.00 0.00 C ATOM 554 C ALA A 35 -1.394 8.337 -5.645 1.00 0.00 C ATOM 555 O ALA A 35 -0.295 8.855 -5.652 1.00 0.00 O ATOM 556 CB ALA A 35 -2.456 6.472 -4.366 1.00 0.00 C ATOM 0 H ALA A 35 -0.169 5.513 -4.602 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.017 6.454 -6.479 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.430 6.946 -4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.583 5.391 -4.307 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.994 6.833 -3.447 1.00 0.00 H new ATOM 562 N LYS A 36 -2.485 9.051 -5.710 1.00 0.00 N ATOM 563 CA LYS A 36 -2.416 10.536 -5.793 1.00 0.00 C ATOM 564 C LYS A 36 -2.836 11.133 -4.447 1.00 0.00 C ATOM 565 O LYS A 36 -2.120 11.914 -3.853 1.00 0.00 O ATOM 566 CB LYS A 36 -3.369 11.029 -6.886 1.00 0.00 C ATOM 567 CG LYS A 36 -2.562 11.579 -8.064 1.00 0.00 C ATOM 568 CD LYS A 36 -2.987 10.865 -9.350 1.00 0.00 C ATOM 569 CE LYS A 36 -2.120 11.349 -10.514 1.00 0.00 C ATOM 570 NZ LYS A 36 -0.983 10.406 -10.714 1.00 0.00 N ATOM 0 H LYS A 36 -3.429 8.664 -5.709 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.398 10.844 -6.032 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.008 10.212 -7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.024 11.804 -6.488 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.724 12.653 -8.160 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.496 11.432 -7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.884 9.786 -9.230 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.038 11.064 -9.558 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.717 11.413 -11.424 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.743 12.351 -10.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.394 10.735 -11.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.409 10.366 -9.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.352 9.458 -10.929 1.00 0.00 H new ATOM 584 N THR A 37 -3.992 10.766 -3.960 1.00 0.00 N ATOM 585 CA THR A 37 -4.456 11.307 -2.651 1.00 0.00 C ATOM 586 C THR A 37 -4.755 10.145 -1.703 1.00 0.00 C ATOM 587 O THR A 37 -4.489 9.001 -2.010 1.00 0.00 O ATOM 588 CB THR A 37 -5.726 12.135 -2.857 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.779 11.285 -3.290 1.00 0.00 O ATOM 590 CG2 THR A 37 -5.465 13.211 -3.912 1.00 0.00 C ATOM 0 H THR A 37 -4.634 10.115 -4.413 1.00 0.00 H new ATOM 0 HA THR A 37 -3.679 11.940 -2.223 1.00 0.00 H new ATOM 0 HB THR A 37 -6.009 12.611 -1.918 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.594 11.814 -3.421 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.369 13.802 -4.060 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.657 13.861 -3.576 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.183 12.738 -4.852 1.00 0.00 H new ATOM 598 N VAL A 38 -5.308 10.424 -0.553 1.00 0.00 N ATOM 599 CA VAL A 38 -5.617 9.324 0.403 1.00 0.00 C ATOM 600 C VAL A 38 -6.714 8.436 -0.180 1.00 0.00 C ATOM 601 O VAL A 38 -6.811 7.266 0.133 1.00 0.00 O ATOM 602 CB VAL A 38 -6.084 9.912 1.734 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.598 8.788 2.636 1.00 0.00 C ATOM 604 CG2 VAL A 38 -4.905 10.613 2.413 1.00 0.00 C ATOM 0 H VAL A 38 -5.558 11.361 -0.236 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.719 8.729 0.571 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.886 10.629 1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.931 9.207 3.585 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.433 8.284 2.149 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.797 8.071 2.817 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.231 11.035 3.364 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.107 9.893 2.591 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.536 11.411 1.769 1.00 0.00 H new ATOM 614 N GLU A 39 -7.536 8.976 -1.034 1.00 0.00 N ATOM 615 CA GLU A 39 -8.614 8.151 -1.642 1.00 0.00 C ATOM 616 C GLU A 39 -7.981 7.204 -2.657 1.00 0.00 C ATOM 617 O GLU A 39 -8.464 6.114 -2.889 1.00 0.00 O ATOM 618 CB GLU A 39 -9.632 9.058 -2.339 1.00 0.00 C ATOM 619 CG GLU A 39 -10.168 10.086 -1.340 1.00 0.00 C ATOM 620 CD GLU A 39 -11.323 10.864 -1.971 1.00 0.00 C ATOM 621 OE1 GLU A 39 -11.838 10.409 -2.980 1.00 0.00 O ATOM 622 OE2 GLU A 39 -11.676 11.902 -1.435 1.00 0.00 O ATOM 0 H GLU A 39 -7.508 9.950 -1.336 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.129 7.580 -0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.165 9.565 -3.183 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.452 8.462 -2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.507 9.584 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.373 10.771 -1.046 1.00 0.00 H new ATOM 629 N GLU A 40 -6.888 7.601 -3.250 1.00 0.00 N ATOM 630 CA GLU A 40 -6.215 6.708 -4.228 1.00 0.00 C ATOM 631 C GLU A 40 -5.414 5.667 -3.452 1.00 0.00 C ATOM 632 O GLU A 40 -5.275 4.537 -3.870 1.00 0.00 O ATOM 633 CB GLU A 40 -5.277 7.520 -5.115 1.00 0.00 C ATOM 634 CG GLU A 40 -6.052 8.068 -6.313 1.00 0.00 C ATOM 635 CD GLU A 40 -6.062 7.025 -7.432 1.00 0.00 C ATOM 636 OE1 GLU A 40 -6.631 5.967 -7.224 1.00 0.00 O ATOM 637 OE2 GLU A 40 -5.499 7.302 -8.478 1.00 0.00 O ATOM 0 H GLU A 40 -6.435 8.502 -3.099 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.957 6.221 -4.860 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.840 8.340 -4.545 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.452 6.895 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.073 8.312 -6.019 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.593 8.991 -6.666 1.00 0.00 H new ATOM 644 N VAL A 41 -4.901 6.038 -2.309 1.00 0.00 N ATOM 645 CA VAL A 41 -4.131 5.061 -1.495 1.00 0.00 C ATOM 646 C VAL A 41 -5.104 4.008 -0.973 1.00 0.00 C ATOM 647 O VAL A 41 -5.076 2.862 -1.373 1.00 0.00 O ATOM 648 CB VAL A 41 -3.478 5.765 -0.307 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.525 4.797 0.394 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.698 6.982 -0.799 1.00 0.00 C ATOM 0 H VAL A 41 -4.983 6.972 -1.908 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.353 4.604 -2.106 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.249 6.089 0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.058 5.297 1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.082 3.929 0.746 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.755 4.474 -0.306 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.233 7.483 0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.926 6.661 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.378 7.672 -1.300 1.00 0.00 H new ATOM 660 N ASN A 42 -5.975 4.402 -0.088 1.00 0.00 N ATOM 661 CA ASN A 42 -6.971 3.447 0.461 1.00 0.00 C ATOM 662 C ASN A 42 -7.674 2.745 -0.699 1.00 0.00 C ATOM 663 O ASN A 42 -8.120 1.621 -0.582 1.00 0.00 O ATOM 664 CB ASN A 42 -7.999 4.215 1.291 1.00 0.00 C ATOM 665 CG ASN A 42 -7.304 4.856 2.492 1.00 0.00 C ATOM 666 OD1 ASN A 42 -6.337 4.327 3.003 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.759 5.983 2.967 1.00 0.00 N ATOM 0 H ASN A 42 -6.039 5.351 0.280 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.474 2.709 1.091 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.476 4.982 0.681 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.786 3.541 1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.303 6.420 3.768 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.571 6.427 2.538 1.00 0.00 H new ATOM 674 N ALA A 43 -7.767 3.400 -1.823 1.00 0.00 N ATOM 675 CA ALA A 43 -8.431 2.771 -2.996 1.00 0.00 C ATOM 676 C ALA A 43 -7.622 1.550 -3.431 1.00 0.00 C ATOM 677 O ALA A 43 -8.151 0.471 -3.610 1.00 0.00 O ATOM 678 CB ALA A 43 -8.496 3.776 -4.148 1.00 0.00 C ATOM 0 H ALA A 43 -7.412 4.343 -1.979 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.442 2.467 -2.726 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.983 3.314 -5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.066 4.651 -3.836 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.486 4.080 -4.423 1.00 0.00 H new ATOM 684 N LEU A 44 -6.339 1.713 -3.605 1.00 0.00 N ATOM 685 CA LEU A 44 -5.494 0.561 -4.033 1.00 0.00 C ATOM 686 C LEU A 44 -5.678 -0.609 -3.062 1.00 0.00 C ATOM 687 O LEU A 44 -5.815 -1.746 -3.470 1.00 0.00 O ATOM 688 CB LEU A 44 -4.027 0.983 -4.052 1.00 0.00 C ATOM 689 CG LEU A 44 -3.633 1.361 -5.479 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.423 2.296 -5.439 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.279 0.093 -6.265 1.00 0.00 C ATOM 0 H LEU A 44 -5.840 2.592 -3.470 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.796 0.248 -5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.870 1.829 -3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.397 0.170 -3.691 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.466 1.866 -5.967 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.139 2.568 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.678 3.197 -4.880 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.589 1.791 -4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.998 0.363 -7.283 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.445 -0.414 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.142 -0.572 -6.291 1.00 0.00 H new ATOM 703 N LYS A 45 -5.683 -0.345 -1.784 1.00 0.00 N ATOM 704 CA LYS A 45 -5.862 -1.450 -0.800 1.00 0.00 C ATOM 705 C LYS A 45 -7.181 -2.169 -1.087 1.00 0.00 C ATOM 706 O LYS A 45 -7.269 -3.380 -1.020 1.00 0.00 O ATOM 707 CB LYS A 45 -5.891 -0.878 0.620 1.00 0.00 C ATOM 708 CG LYS A 45 -4.636 -1.324 1.374 1.00 0.00 C ATOM 709 CD LYS A 45 -3.397 -0.802 0.648 1.00 0.00 C ATOM 710 CE LYS A 45 -2.172 -1.628 1.051 1.00 0.00 C ATOM 711 NZ LYS A 45 -1.996 -2.737 0.081 1.00 0.00 N ATOM 0 H LYS A 45 -5.571 0.585 -1.380 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.033 -2.152 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.940 0.210 0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.784 -1.220 1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.659 -0.946 2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.603 -2.412 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.546 -0.858 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.236 0.248 0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.282 -0.998 1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.301 -2.025 2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.981 -2.907 -0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.439 -3.600 0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.444 -2.483 -0.822 1.00 0.00 H new ATOM 725 N ASN A 46 -8.209 -1.432 -1.408 1.00 0.00 N ATOM 726 CA ASN A 46 -9.524 -2.069 -1.701 1.00 0.00 C ATOM 727 C ASN A 46 -9.440 -2.836 -3.019 1.00 0.00 C ATOM 728 O ASN A 46 -10.211 -3.741 -3.273 1.00 0.00 O ATOM 729 CB ASN A 46 -10.599 -0.984 -1.802 1.00 0.00 C ATOM 730 CG ASN A 46 -10.682 -0.227 -0.476 1.00 0.00 C ATOM 731 OD1 ASN A 46 -10.197 -0.696 0.534 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.278 0.932 -0.435 1.00 0.00 N ATOM 0 H ASN A 46 -8.195 -0.415 -1.480 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.781 -2.762 -0.900 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.361 -0.295 -2.613 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.564 -1.433 -2.038 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.337 1.444 0.445 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.685 1.326 -1.283 1.00 0.00 H new ATOM 739 N GLU A 47 -8.503 -2.490 -3.859 1.00 0.00 N ATOM 740 CA GLU A 47 -8.365 -3.210 -5.156 1.00 0.00 C ATOM 741 C GLU A 47 -7.561 -4.490 -4.940 1.00 0.00 C ATOM 742 O GLU A 47 -7.170 -5.154 -5.879 1.00 0.00 O ATOM 743 CB GLU A 47 -7.647 -2.318 -6.171 1.00 0.00 C ATOM 744 CG GLU A 47 -8.677 -1.669 -7.097 1.00 0.00 C ATOM 745 CD GLU A 47 -8.169 -1.710 -8.539 1.00 0.00 C ATOM 746 OE1 GLU A 47 -8.347 -2.732 -9.181 1.00 0.00 O ATOM 747 OE2 GLU A 47 -7.612 -0.717 -8.979 1.00 0.00 O ATOM 0 H GLU A 47 -7.828 -1.741 -3.703 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.355 -3.460 -5.538 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.072 -1.550 -5.654 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.939 -2.908 -6.753 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.630 -2.193 -7.022 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.855 -0.638 -6.793 1.00 0.00 H new ATOM 754 N ILE A 48 -7.321 -4.848 -3.711 1.00 0.00 N ATOM 755 CA ILE A 48 -6.560 -6.094 -3.439 1.00 0.00 C ATOM 756 C ILE A 48 -7.549 -7.248 -3.327 1.00 0.00 C ATOM 757 O ILE A 48 -7.350 -8.313 -3.878 1.00 0.00 O ATOM 758 CB ILE A 48 -5.798 -5.952 -2.126 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.760 -4.840 -2.259 1.00 0.00 C ATOM 760 CG2 ILE A 48 -5.096 -7.271 -1.804 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.990 -4.710 -0.947 1.00 0.00 C ATOM 0 H ILE A 48 -7.619 -4.331 -2.884 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.850 -6.282 -4.245 1.00 0.00 H new ATOM 0 HB ILE A 48 -6.493 -5.704 -1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -4.074 -5.063 -3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -5.249 -3.897 -2.502 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.550 -7.173 -0.866 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.837 -8.065 -1.711 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.399 -7.517 -2.605 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.248 -3.917 -1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.683 -4.468 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.489 -5.652 -0.724 1.00 0.00 H new ATOM 773 N LEU A 49 -8.621 -7.041 -2.614 1.00 0.00 N ATOM 774 CA LEU A 49 -9.632 -8.123 -2.462 1.00 0.00 C ATOM 775 C LEU A 49 -10.208 -8.488 -3.835 1.00 0.00 C ATOM 776 O LEU A 49 -10.742 -9.562 -4.024 1.00 0.00 O ATOM 777 CB LEU A 49 -10.762 -7.647 -1.548 1.00 0.00 C ATOM 778 CG LEU A 49 -10.488 -8.107 -0.115 1.00 0.00 C ATOM 779 CD1 LEU A 49 -9.245 -7.392 0.419 1.00 0.00 C ATOM 780 CD2 LEU A 49 -11.689 -7.765 0.770 1.00 0.00 C ATOM 0 H LEU A 49 -8.840 -6.170 -2.131 1.00 0.00 H new ATOM 0 HA LEU A 49 -9.155 -9.000 -2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.840 -6.560 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.716 -8.046 -1.893 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.323 -9.184 -0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -9.048 -7.718 1.440 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -8.388 -7.633 -0.211 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -9.412 -6.315 0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -11.494 -8.093 1.791 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.853 -6.687 0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.577 -8.271 0.390 1.00 0.00 H new ATOM 792 N LYS A 50 -10.112 -7.606 -4.798 1.00 0.00 N ATOM 793 CA LYS A 50 -10.667 -7.925 -6.146 1.00 0.00 C ATOM 794 C LYS A 50 -9.527 -8.211 -7.124 1.00 0.00 C ATOM 795 O LYS A 50 -9.586 -9.145 -7.901 1.00 0.00 O ATOM 796 CB LYS A 50 -11.491 -6.743 -6.659 1.00 0.00 C ATOM 797 CG LYS A 50 -12.417 -6.240 -5.549 1.00 0.00 C ATOM 798 CD LYS A 50 -13.801 -6.873 -5.707 1.00 0.00 C ATOM 799 CE LYS A 50 -14.079 -7.795 -4.520 1.00 0.00 C ATOM 800 NZ LYS A 50 -15.428 -7.494 -3.965 1.00 0.00 N ATOM 0 H LYS A 50 -9.677 -6.687 -4.710 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.304 -8.806 -6.067 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.830 -5.941 -6.986 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.078 -7.045 -7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.001 -6.491 -4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.496 -5.154 -5.592 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.563 -6.096 -5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.850 -7.437 -6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.028 -8.837 -4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.318 -7.656 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.619 -8.121 -3.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.461 -6.503 -3.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.148 -7.648 -4.700 1.00 0.00 H new ATOM 814 N ALA A 51 -8.488 -7.425 -7.092 1.00 0.00 N ATOM 815 CA ALA A 51 -7.342 -7.666 -8.018 1.00 0.00 C ATOM 816 C ALA A 51 -6.405 -8.706 -7.397 1.00 0.00 C ATOM 817 O ALA A 51 -5.200 -8.566 -7.420 1.00 0.00 O ATOM 818 CB ALA A 51 -6.583 -6.355 -8.234 1.00 0.00 C ATOM 0 H ALA A 51 -8.381 -6.627 -6.466 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.710 -8.033 -8.976 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.745 -6.527 -8.910 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.254 -5.614 -8.669 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.209 -5.989 -7.278 1.00 0.00 H new ATOM 824 N HIS A 52 -6.961 -9.745 -6.836 1.00 0.00 N ATOM 825 CA HIS A 52 -6.135 -10.804 -6.197 1.00 0.00 C ATOM 826 C HIS A 52 -7.053 -11.630 -5.287 1.00 0.00 C ATOM 827 O HIS A 52 -8.094 -11.165 -4.866 1.00 0.00 O ATOM 828 CB HIS A 52 -5.002 -10.138 -5.392 1.00 0.00 C ATOM 829 CG HIS A 52 -4.706 -10.908 -4.129 1.00 0.00 C ATOM 830 ND1 HIS A 52 -5.118 -10.461 -2.885 1.00 0.00 N ATOM 831 CD2 HIS A 52 -4.035 -12.085 -3.903 1.00 0.00 C ATOM 832 CE1 HIS A 52 -4.692 -11.353 -1.972 1.00 0.00 C ATOM 833 NE2 HIS A 52 -4.027 -12.364 -2.539 1.00 0.00 N ATOM 0 H HIS A 52 -7.967 -9.905 -6.794 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.682 -11.460 -6.940 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.102 -10.079 -6.005 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -5.283 -9.115 -5.140 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.583 -12.700 -4.667 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.866 -11.263 -0.910 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.605 -13.167 -2.073 1.00 0.00 H new ATOM 841 N ALA A 53 -6.683 -12.847 -4.992 1.00 0.00 N ATOM 842 CA ALA A 53 -7.541 -13.700 -4.118 1.00 0.00 C ATOM 843 C ALA A 53 -8.683 -14.291 -4.947 1.00 0.00 C ATOM 844 O ALA A 53 -8.432 -14.674 -6.079 1.00 0.00 O ATOM 845 CB ALA A 53 -8.123 -12.857 -2.980 1.00 0.00 C ATOM 846 OXT ALA A 53 -9.788 -14.355 -4.436 1.00 0.00 O ATOM 0 H ALA A 53 -5.823 -13.288 -5.318 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.938 -14.505 -3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.748 -13.485 -2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.311 -12.436 -2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.724 -12.049 -3.397 1.00 0.00 H new