USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 352 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0443 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 56:sc= 1.26 USER MOD Single : A 44 GLN : amide:sc= 0.378 K(o=0.38,f=-7.2!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.988! C(o=-0.99!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -8.331 6.706 3.941 1.00 0.00 N ATOM 138 CA PRO A 10 -7.059 7.008 4.574 1.00 0.00 C ATOM 139 C PRO A 10 -7.064 6.622 6.048 1.00 0.00 C ATOM 140 O PRO A 10 -7.969 6.986 6.797 1.00 0.00 O ATOM 141 CB PRO A 10 -6.911 8.521 4.419 1.00 0.00 C ATOM 142 CG PRO A 10 -7.835 8.898 3.314 1.00 0.00 C ATOM 143 CD PRO A 10 -8.944 7.906 3.341 1.00 0.00 C ATOM 0 HA PRO A 10 -6.237 6.452 4.122 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.172 9.038 5.343 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.883 8.793 4.181 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.215 9.910 3.453 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.320 8.880 2.353 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.786 8.264 3.934 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.323 7.703 2.339 1.00 0.00 H new ATOM 151 N GLY A 11 -6.073 5.873 6.439 1.00 0.00 N ATOM 152 CA GLY A 11 -5.987 5.414 7.788 1.00 0.00 C ATOM 153 C GLY A 11 -6.072 3.911 7.872 1.00 0.00 C ATOM 154 O GLY A 11 -5.751 3.328 8.920 1.00 0.00 O ATOM 0 H GLY A 11 -5.310 5.568 5.835 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.048 5.751 8.228 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.791 5.857 8.375 1.00 0.00 H new ATOM 158 N ASP A 12 -6.469 3.281 6.776 1.00 0.00 N ATOM 159 CA ASP A 12 -6.619 1.817 6.709 1.00 0.00 C ATOM 160 C ASP A 12 -5.258 1.124 6.714 1.00 0.00 C ATOM 161 O ASP A 12 -4.239 1.724 6.309 1.00 0.00 O ATOM 162 CB ASP A 12 -7.396 1.411 5.457 1.00 0.00 C ATOM 163 CG ASP A 12 -7.778 -0.066 5.450 1.00 0.00 C ATOM 164 OD1 ASP A 12 -7.856 -0.670 6.552 1.00 0.00 O ATOM 165 OD2 ASP A 12 -7.999 -0.615 4.360 1.00 0.00 O ATOM 0 H ASP A 12 -6.698 3.760 5.905 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.175 1.502 7.592 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.300 2.016 5.384 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.794 1.630 4.575 1.00 0.00 H new ATOM 170 N VAL A 13 -5.246 -0.113 7.145 1.00 0.00 N ATOM 171 CA VAL A 13 -4.044 -0.913 7.274 1.00 0.00 C ATOM 172 C VAL A 13 -4.113 -2.033 6.256 1.00 0.00 C ATOM 173 O VAL A 13 -4.878 -2.990 6.415 1.00 0.00 O ATOM 174 CB VAL A 13 -3.899 -1.533 8.697 1.00 0.00 C ATOM 175 CG1 VAL A 13 -2.561 -2.252 8.846 1.00 0.00 C ATOM 176 CG2 VAL A 13 -4.068 -0.484 9.785 1.00 0.00 C ATOM 0 H VAL A 13 -6.093 -0.608 7.424 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.182 -0.268 7.106 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.698 -2.265 8.815 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.485 -2.675 9.848 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.493 -3.051 8.108 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.748 -1.543 8.689 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.960 -0.953 10.763 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.308 0.288 9.667 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.057 -0.034 9.706 1.00 0.00 H new ATOM 186 N VAL A 14 -3.317 -1.933 5.238 1.00 0.00 N ATOM 187 CA VAL A 14 -3.390 -2.863 4.154 1.00 0.00 C ATOM 188 C VAL A 14 -2.049 -3.510 3.881 1.00 0.00 C ATOM 189 O VAL A 14 -1.025 -3.163 4.474 1.00 0.00 O ATOM 190 CB VAL A 14 -3.883 -2.181 2.831 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.290 -1.626 2.968 1.00 0.00 C ATOM 192 CG2 VAL A 14 -2.933 -1.072 2.396 1.00 0.00 C ATOM 0 H VAL A 14 -2.604 -1.211 5.134 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.109 -3.623 4.461 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.897 -2.957 2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.591 -1.163 2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.978 -2.436 3.211 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.311 -0.881 3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.301 -0.618 1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.876 -0.314 3.177 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.941 -1.490 2.223 1.00 0.00 H new ATOM 202 N LYS A 15 -2.092 -4.472 3.034 1.00 0.00 N ATOM 203 CA LYS A 15 -0.952 -5.086 2.459 1.00 0.00 C ATOM 204 C LYS A 15 -1.101 -4.953 0.966 1.00 0.00 C ATOM 205 O LYS A 15 -2.160 -5.267 0.401 1.00 0.00 O ATOM 206 CB LYS A 15 -0.852 -6.550 2.880 1.00 0.00 C ATOM 207 CG LYS A 15 -2.170 -7.278 2.812 1.00 0.00 C ATOM 208 CD LYS A 15 -2.047 -8.718 3.197 1.00 0.00 C ATOM 209 CE LYS A 15 -3.406 -9.378 3.167 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.382 -10.793 3.603 1.00 0.00 N ATOM 0 H LYS A 15 -2.970 -4.874 2.706 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.034 -4.607 2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.131 -7.057 2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.467 -6.603 3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.887 -6.788 3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.569 -7.208 1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.370 -9.229 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.615 -8.801 4.194 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.087 -8.819 3.809 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.806 -9.324 2.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.344 -11.186 3.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.756 -11.339 2.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.029 -10.849 4.580 1.00 0.00 H new ATOM 224 N VAL A 16 -0.110 -4.440 0.343 1.00 0.00 N ATOM 225 CA VAL A 16 -0.149 -4.225 -1.064 1.00 0.00 C ATOM 226 C VAL A 16 0.997 -4.936 -1.684 1.00 0.00 C ATOM 227 O VAL A 16 2.129 -4.818 -1.223 1.00 0.00 O ATOM 228 CB VAL A 16 -0.056 -2.713 -1.429 1.00 0.00 C ATOM 229 CG1 VAL A 16 -0.096 -2.493 -2.940 1.00 0.00 C ATOM 230 CG2 VAL A 16 -1.151 -1.917 -0.751 1.00 0.00 C ATOM 0 H VAL A 16 0.760 -4.153 0.791 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.101 -4.602 -1.437 1.00 0.00 H new ATOM 0 HB VAL A 16 0.907 -2.355 -1.064 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.029 -1.426 -3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.743 -3.010 -3.405 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.031 -2.885 -3.340 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.060 -0.866 -1.025 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.124 -2.292 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.059 -2.019 0.330 1.00 0.00 H new ATOM 240 N LEU A 17 0.726 -5.693 -2.683 1.00 0.00 N ATOM 241 CA LEU A 17 1.772 -6.300 -3.408 1.00 0.00 C ATOM 242 C LEU A 17 2.208 -5.284 -4.418 1.00 0.00 C ATOM 243 O LEU A 17 1.506 -5.024 -5.389 1.00 0.00 O ATOM 244 CB LEU A 17 1.359 -7.670 -4.014 1.00 0.00 C ATOM 245 CG LEU A 17 2.423 -8.466 -4.830 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.008 -9.920 -4.934 1.00 0.00 C ATOM 247 CD2 LEU A 17 2.588 -7.913 -6.245 1.00 0.00 C ATOM 0 H LEU A 17 -0.215 -5.905 -3.015 1.00 0.00 H new ATOM 0 HA LEU A 17 2.610 -6.566 -2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.021 -8.307 -3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.500 -7.501 -4.663 1.00 0.00 H new ATOM 0 HG LEU A 17 3.372 -8.369 -4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.755 -10.472 -5.505 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.927 -10.348 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.043 -9.988 -5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.338 -8.496 -6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.637 -7.976 -6.773 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.907 -6.872 -6.194 1.00 0.00 H new ATOM 259 N GLU A 18 3.294 -4.629 -4.100 1.00 0.00 N ATOM 260 CA GLU A 18 3.836 -3.574 -4.918 1.00 0.00 C ATOM 261 C GLU A 18 4.353 -4.138 -6.228 1.00 0.00 C ATOM 262 O GLU A 18 3.790 -3.907 -7.303 1.00 0.00 O ATOM 263 CB GLU A 18 4.990 -2.895 -4.174 1.00 0.00 C ATOM 264 CG GLU A 18 5.607 -1.739 -4.935 1.00 0.00 C ATOM 265 CD GLU A 18 6.869 -1.222 -4.310 1.00 0.00 C ATOM 266 OE1 GLU A 18 7.878 -1.068 -5.047 1.00 0.00 O ATOM 267 OE2 GLU A 18 6.896 -0.957 -3.090 1.00 0.00 O ATOM 0 H GLU A 18 3.834 -4.815 -3.255 1.00 0.00 H new ATOM 0 HA GLU A 18 3.049 -2.850 -5.126 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.628 -2.533 -3.212 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.762 -3.635 -3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.819 -2.057 -5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.882 -0.927 -4.999 1.00 0.00 H new ATOM 274 N SER A 19 5.381 -4.928 -6.107 1.00 0.00 N ATOM 275 CA SER A 19 6.081 -5.454 -7.222 1.00 0.00 C ATOM 276 C SER A 19 6.451 -6.898 -6.932 1.00 0.00 C ATOM 277 O SER A 19 6.649 -7.278 -5.744 1.00 0.00 O ATOM 278 CB SER A 19 7.345 -4.604 -7.460 1.00 0.00 C ATOM 279 OG SER A 19 7.018 -3.264 -7.789 1.00 0.00 O ATOM 0 H SER A 19 5.757 -5.225 -5.207 1.00 0.00 H new ATOM 0 HA SER A 19 5.461 -5.423 -8.118 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.968 -4.618 -6.565 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.934 -5.044 -8.265 1.00 0.00 H new ATOM 0 HG SER A 19 7.841 -2.752 -7.932 1.00 0.00 H new ATOM 285 N ALA A 20 6.524 -7.709 -7.976 1.00 0.00 N ATOM 286 CA ALA A 20 6.888 -9.105 -7.844 1.00 0.00 C ATOM 287 C ALA A 20 8.384 -9.227 -7.611 1.00 0.00 C ATOM 288 O ALA A 20 9.164 -9.348 -8.543 1.00 0.00 O ATOM 289 CB ALA A 20 6.443 -9.913 -9.059 1.00 0.00 C ATOM 0 H ALA A 20 6.333 -7.416 -8.934 1.00 0.00 H new ATOM 0 HA ALA A 20 6.368 -9.521 -6.981 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.731 -10.956 -8.928 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.360 -9.846 -9.163 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.919 -9.515 -9.955 1.00 0.00 H new ATOM 295 N ALA A 21 8.741 -9.100 -6.351 1.00 0.00 N ATOM 296 CA ALA A 21 10.104 -9.128 -5.840 1.00 0.00 C ATOM 297 C ALA A 21 10.007 -8.872 -4.360 1.00 0.00 C ATOM 298 O ALA A 21 10.669 -9.496 -3.559 1.00 0.00 O ATOM 299 CB ALA A 21 10.975 -8.041 -6.484 1.00 0.00 C ATOM 0 H ALA A 21 8.053 -8.967 -5.610 1.00 0.00 H new ATOM 0 HA ALA A 21 10.567 -10.088 -6.067 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.985 -8.095 -6.076 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.010 -8.195 -7.563 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.550 -7.060 -6.271 1.00 0.00 H new ATOM 305 N LEU A 22 9.135 -7.932 -4.019 1.00 0.00 N ATOM 306 CA LEU A 22 8.882 -7.587 -2.635 1.00 0.00 C ATOM 307 C LEU A 22 7.684 -8.363 -2.130 1.00 0.00 C ATOM 308 O LEU A 22 7.692 -8.893 -1.035 1.00 0.00 O ATOM 309 CB LEU A 22 8.622 -6.080 -2.491 1.00 0.00 C ATOM 310 CG LEU A 22 9.756 -5.140 -2.920 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.328 -3.691 -2.762 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.022 -5.408 -2.110 1.00 0.00 C ATOM 0 H LEU A 22 8.589 -7.394 -4.692 1.00 0.00 H new ATOM 0 HA LEU A 22 9.761 -7.845 -2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.735 -5.831 -3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.386 -5.874 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 22 9.976 -5.330 -3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.142 -3.035 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.453 -3.500 -3.384 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.081 -3.496 -1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.811 -4.729 -2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.817 -5.249 -1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.343 -6.438 -2.267 1.00 0.00 H new ATOM 324 N GLY A 23 6.650 -8.429 -2.950 1.00 0.00 N ATOM 325 CA GLY A 23 5.466 -9.128 -2.549 1.00 0.00 C ATOM 326 C GLY A 23 4.522 -8.205 -1.840 1.00 0.00 C ATOM 327 O GLY A 23 4.496 -6.998 -2.123 1.00 0.00 O ATOM 0 H GLY A 23 6.615 -8.011 -3.880 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.976 -9.556 -3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.732 -9.958 -1.894 1.00 0.00 H new ATOM 331 N TRP A 24 3.748 -8.764 -0.959 1.00 0.00 N ATOM 332 CA TRP A 24 2.805 -8.033 -0.154 1.00 0.00 C ATOM 333 C TRP A 24 3.511 -7.283 0.960 1.00 0.00 C ATOM 334 O TRP A 24 3.972 -7.882 1.928 1.00 0.00 O ATOM 335 CB TRP A 24 1.770 -8.992 0.438 1.00 0.00 C ATOM 336 CG TRP A 24 0.920 -9.661 -0.593 1.00 0.00 C ATOM 337 CD1 TRP A 24 1.141 -10.862 -1.204 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.280 -9.145 -1.142 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.124 -11.127 -2.092 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.758 -10.080 -2.075 1.00 0.00 C ATOM 341 CE3 TRP A 24 -0.993 -7.980 -0.929 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.934 -9.871 -2.797 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.142 -7.771 -1.640 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.606 -8.711 -2.566 1.00 0.00 C ATOM 0 H TRP A 24 3.752 -9.767 -0.772 1.00 0.00 H new ATOM 0 HA TRP A 24 2.301 -7.307 -0.791 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.285 -9.754 1.023 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.128 -8.442 1.126 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.987 -11.507 -1.018 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.041 -11.965 -2.668 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.649 -7.248 -0.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.295 -10.599 -3.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.703 -6.861 -1.483 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.518 -8.512 -3.109 1.00 0.00 H new ATOM 355 N VAL A 25 3.606 -5.993 0.810 1.00 0.00 N ATOM 356 CA VAL A 25 4.217 -5.157 1.807 1.00 0.00 C ATOM 357 C VAL A 25 3.128 -4.455 2.589 1.00 0.00 C ATOM 358 O VAL A 25 2.066 -4.136 2.035 1.00 0.00 O ATOM 359 CB VAL A 25 5.218 -4.114 1.195 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.389 -4.824 0.531 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.532 -3.189 0.189 1.00 0.00 C ATOM 0 H VAL A 25 3.262 -5.489 -0.007 1.00 0.00 H new ATOM 0 HA VAL A 25 4.807 -5.793 2.467 1.00 0.00 H new ATOM 0 HB VAL A 25 5.588 -3.500 2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.072 -4.085 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.915 -5.427 1.271 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.019 -5.469 -0.266 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.260 -2.483 -0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.116 -3.782 -0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.730 -2.642 0.685 1.00 0.00 H new ATOM 371 N ARG A 26 3.352 -4.251 3.864 1.00 0.00 N ATOM 372 CA ARG A 26 2.376 -3.585 4.696 1.00 0.00 C ATOM 373 C ARG A 26 2.348 -2.115 4.333 1.00 0.00 C ATOM 374 O ARG A 26 3.399 -1.504 4.093 1.00 0.00 O ATOM 375 CB ARG A 26 2.692 -3.785 6.184 1.00 0.00 C ATOM 376 CG ARG A 26 1.654 -3.176 7.120 1.00 0.00 C ATOM 377 CD ARG A 26 1.968 -3.455 8.583 1.00 0.00 C ATOM 378 NE ARG A 26 3.206 -2.812 9.048 1.00 0.00 N ATOM 379 CZ ARG A 26 3.680 -2.874 10.304 1.00 0.00 C ATOM 380 NH1 ARG A 26 3.086 -3.664 11.215 1.00 0.00 N ATOM 381 NH2 ARG A 26 4.740 -2.166 10.645 1.00 0.00 N ATOM 0 H ARG A 26 4.202 -4.536 4.350 1.00 0.00 H new ATOM 0 HA ARG A 26 1.391 -4.018 4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.771 -4.853 6.389 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.666 -3.346 6.401 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.609 -2.099 6.959 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.669 -3.576 6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.136 -3.111 9.197 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.049 -4.532 8.730 1.00 0.00 H new ATOM 0 HE ARG A 26 3.746 -2.279 8.366 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.272 -4.220 10.954 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.450 -3.707 12.167 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.200 -1.572 9.955 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.100 -2.213 11.598 1.00 0.00 H new ATOM 395 N ALA A 27 1.173 -1.569 4.233 1.00 0.00 N ATOM 396 CA ALA A 27 1.012 -0.208 3.863 1.00 0.00 C ATOM 397 C ALA A 27 -0.168 0.390 4.575 1.00 0.00 C ATOM 398 O ALA A 27 -0.991 -0.318 5.159 1.00 0.00 O ATOM 399 CB ALA A 27 0.865 -0.073 2.350 1.00 0.00 C ATOM 0 H ALA A 27 0.299 -2.064 4.408 1.00 0.00 H new ATOM 0 HA ALA A 27 1.905 0.341 4.162 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.743 0.978 2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.756 -0.467 1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.009 -0.633 2.018 1.00 0.00 H new ATOM 405 N ARG A 28 -0.239 1.669 4.549 1.00 0.00 N ATOM 406 CA ARG A 28 -1.303 2.381 5.155 1.00 0.00 C ATOM 407 C ARG A 28 -1.904 3.205 4.062 1.00 0.00 C ATOM 408 O ARG A 28 -1.159 3.841 3.307 1.00 0.00 O ATOM 409 CB ARG A 28 -0.739 3.312 6.238 1.00 0.00 C ATOM 410 CG ARG A 28 -1.739 3.720 7.299 1.00 0.00 C ATOM 411 CD ARG A 28 -1.971 2.573 8.274 1.00 0.00 C ATOM 412 NE ARG A 28 -3.059 2.854 9.214 1.00 0.00 N ATOM 413 CZ ARG A 28 -2.970 2.885 10.548 1.00 0.00 C ATOM 414 NH1 ARG A 28 -1.784 2.740 11.159 1.00 0.00 N ATOM 415 NH2 ARG A 28 -4.082 3.068 11.265 1.00 0.00 N ATOM 0 H ARG A 28 0.455 2.264 4.096 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.032 1.715 5.617 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.103 2.817 6.722 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.349 4.210 5.760 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.373 4.595 7.836 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.681 4.005 6.831 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.201 1.666 7.716 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.054 2.381 8.830 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.976 3.045 8.811 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.938 2.604 10.605 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.728 2.765 12.177 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.980 3.181 10.794 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.034 3.094 12.284 1.00 0.00 H new ATOM 429 N VAL A 29 -3.203 3.166 3.915 1.00 0.00 N ATOM 430 CA VAL A 29 -3.840 3.992 2.921 1.00 0.00 C ATOM 431 C VAL A 29 -3.737 5.410 3.389 1.00 0.00 C ATOM 432 O VAL A 29 -4.257 5.755 4.440 1.00 0.00 O ATOM 433 CB VAL A 29 -5.318 3.609 2.702 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.962 4.490 1.629 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.443 2.141 2.327 1.00 0.00 C ATOM 0 H VAL A 29 -3.834 2.580 4.462 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.341 3.852 1.962 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.848 3.774 3.640 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.004 4.198 1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.915 5.534 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.427 4.366 0.687 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.494 1.892 2.177 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.890 1.952 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.035 1.525 3.128 1.00 0.00 H new ATOM 445 N ILE A 30 -3.000 6.193 2.669 1.00 0.00 N ATOM 446 CA ILE A 30 -2.797 7.561 3.038 1.00 0.00 C ATOM 447 C ILE A 30 -3.811 8.395 2.401 1.00 0.00 C ATOM 448 O ILE A 30 -4.343 9.312 3.031 1.00 0.00 O ATOM 449 CB ILE A 30 -1.360 8.066 2.707 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.304 7.203 3.414 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.177 9.541 3.083 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.408 7.179 4.933 1.00 0.00 C ATOM 0 H ILE A 30 -2.524 5.907 1.814 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.899 7.633 4.121 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.225 7.976 1.629 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.383 6.181 3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.686 7.567 3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.163 9.856 2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.891 10.149 2.527 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.347 9.668 4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.378 6.544 5.342 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.296 8.191 5.321 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.381 6.784 5.225 1.00 0.00 H new ATOM 464 N ARG A 31 -4.138 8.093 1.174 1.00 0.00 N ATOM 465 CA ARG A 31 -5.018 8.873 0.527 1.00 0.00 C ATOM 466 C ARG A 31 -5.600 8.216 -0.691 1.00 0.00 C ATOM 467 O ARG A 31 -5.095 7.211 -1.214 1.00 0.00 O ATOM 468 CB ARG A 31 -4.259 10.077 0.165 1.00 0.00 C ATOM 469 CG ARG A 31 -3.775 10.182 -1.268 1.00 0.00 C ATOM 470 CD ARG A 31 -2.955 11.423 -1.506 1.00 0.00 C ATOM 471 NE ARG A 31 -1.698 11.407 -0.722 1.00 0.00 N ATOM 472 CZ ARG A 31 -1.272 12.352 0.135 1.00 0.00 C ATOM 473 NH1 ARG A 31 -2.009 13.450 0.365 1.00 0.00 N ATOM 474 NH2 ARG A 31 -0.123 12.181 0.781 1.00 0.00 N ATOM 0 H ARG A 31 -3.778 7.298 0.645 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.879 9.091 1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.882 10.946 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.391 10.140 0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.179 9.303 -1.513 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.633 10.182 -1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.721 11.507 -2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.540 12.303 -1.238 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.093 10.595 -0.845 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.902 13.574 -0.112 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.676 14.160 1.017 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.429 11.338 0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.207 12.893 1.432 1.00 0.00 H new ATOM 575 N VAL A 38 -5.047 5.566 -6.031 1.00 0.00 N ATOM 576 CA VAL A 38 -4.876 5.744 -4.626 1.00 0.00 C ATOM 577 C VAL A 38 -3.410 5.867 -4.329 1.00 0.00 C ATOM 578 O VAL A 38 -2.573 5.641 -5.225 1.00 0.00 O ATOM 579 CB VAL A 38 -5.466 4.557 -3.821 1.00 0.00 C ATOM 580 CG1 VAL A 38 -6.987 4.516 -3.919 1.00 0.00 C ATOM 581 CG2 VAL A 38 -4.869 3.223 -4.278 1.00 0.00 C ATOM 0 HA VAL A 38 -5.408 6.647 -4.327 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.197 4.714 -2.777 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.366 3.672 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.402 5.442 -3.522 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.281 4.405 -4.963 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.303 2.411 -3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.089 3.069 -5.334 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.789 3.238 -4.131 1.00 0.00 H new ATOM 591 N VAL A 39 -3.076 6.287 -3.137 1.00 0.00 N ATOM 592 CA VAL A 39 -1.695 6.352 -2.742 1.00 0.00 C ATOM 593 C VAL A 39 -1.580 5.793 -1.324 1.00 0.00 C ATOM 594 O VAL A 39 -2.349 6.178 -0.419 1.00 0.00 O ATOM 595 CB VAL A 39 -1.094 7.787 -2.782 1.00 0.00 C ATOM 596 CG1 VAL A 39 0.367 7.719 -3.179 1.00 0.00 C ATOM 597 CG2 VAL A 39 -1.845 8.714 -3.722 1.00 0.00 C ATOM 0 H VAL A 39 -3.741 6.589 -2.424 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.123 5.766 -3.461 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.192 8.205 -1.780 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.784 8.726 -3.206 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.914 7.119 -2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.455 7.263 -4.165 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.381 9.700 -3.708 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.811 8.311 -4.734 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.883 8.797 -3.399 1.00 0.00 H new ATOM 607 N VAL A 40 -0.680 4.866 -1.145 1.00 0.00 N ATOM 608 CA VAL A 40 -0.483 4.198 0.127 1.00 0.00 C ATOM 609 C VAL A 40 0.981 4.310 0.527 1.00 0.00 C ATOM 610 O VAL A 40 1.864 4.268 -0.329 1.00 0.00 O ATOM 611 CB VAL A 40 -0.881 2.674 0.043 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.345 2.496 -0.347 1.00 0.00 C ATOM 613 CG2 VAL A 40 0.010 1.915 -0.943 1.00 0.00 C ATOM 0 H VAL A 40 -0.052 4.544 -1.882 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.121 4.678 0.869 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.734 2.258 1.040 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.582 1.433 -0.395 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.981 2.977 0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.520 2.951 -1.322 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.293 0.868 -0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.091 2.353 -1.936 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.049 1.983 -0.621 1.00 0.00 H new ATOM 623 N GLN A 41 1.241 4.472 1.789 1.00 0.00 N ATOM 624 CA GLN A 41 2.606 4.533 2.252 1.00 0.00 C ATOM 625 C GLN A 41 2.925 3.265 2.970 1.00 0.00 C ATOM 626 O GLN A 41 2.190 2.847 3.859 1.00 0.00 O ATOM 627 CB GLN A 41 2.866 5.737 3.154 1.00 0.00 C ATOM 628 CG GLN A 41 4.317 5.870 3.615 1.00 0.00 C ATOM 629 CD GLN A 41 4.508 6.963 4.631 1.00 0.00 C ATOM 630 OE1 GLN A 41 4.762 8.099 4.300 1.00 0.00 O ATOM 631 NE2 GLN A 41 4.403 6.612 5.887 1.00 0.00 N ATOM 0 H GLN A 41 0.534 4.565 2.518 1.00 0.00 H new ATOM 0 HA GLN A 41 3.255 4.653 1.384 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.581 6.644 2.622 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.223 5.666 4.031 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.646 4.922 4.041 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.951 6.068 2.751 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.188 5.645 6.130 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.536 7.305 6.623 1.00 0.00 H new ATOM 640 N SER A 42 3.977 2.646 2.563 1.00 0.00 N ATOM 641 CA SER A 42 4.413 1.416 3.148 1.00 0.00 C ATOM 642 C SER A 42 5.407 1.707 4.263 1.00 0.00 C ATOM 643 O SER A 42 5.808 2.864 4.452 1.00 0.00 O ATOM 644 CB SER A 42 5.034 0.554 2.052 1.00 0.00 C ATOM 645 OG SER A 42 5.401 -0.733 2.507 1.00 0.00 O ATOM 0 H SER A 42 4.571 2.980 1.804 1.00 0.00 H new ATOM 0 HA SER A 42 3.574 0.875 3.586 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.326 0.455 1.229 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.915 1.059 1.655 1.00 0.00 H new ATOM 0 HG SER A 42 4.620 -1.177 2.898 1.00 0.00 H new ATOM 651 N ASP A 43 5.833 0.660 4.960 1.00 0.00 N ATOM 652 CA ASP A 43 6.791 0.753 6.081 1.00 0.00 C ATOM 653 C ASP A 43 8.156 1.242 5.614 1.00 0.00 C ATOM 654 O ASP A 43 8.997 1.640 6.402 1.00 0.00 O ATOM 655 CB ASP A 43 6.932 -0.584 6.825 1.00 0.00 C ATOM 656 CG ASP A 43 5.732 -0.934 7.683 1.00 0.00 C ATOM 657 OD1 ASP A 43 4.789 -1.593 7.191 1.00 0.00 O ATOM 658 OD2 ASP A 43 5.726 -0.591 8.873 1.00 0.00 O ATOM 0 H ASP A 43 5.526 -0.294 4.769 1.00 0.00 H new ATOM 0 HA ASP A 43 6.384 1.486 6.777 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.091 -1.380 6.097 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.820 -0.547 7.456 1.00 0.00 H new ATOM 663 N GLN A 44 8.349 1.221 4.306 1.00 0.00 N ATOM 664 CA GLN A 44 9.550 1.744 3.663 1.00 0.00 C ATOM 665 C GLN A 44 9.501 3.282 3.595 1.00 0.00 C ATOM 666 O GLN A 44 10.402 3.913 3.070 1.00 0.00 O ATOM 667 CB GLN A 44 9.713 1.134 2.251 1.00 0.00 C ATOM 668 CG GLN A 44 8.427 1.138 1.430 1.00 0.00 C ATOM 669 CD GLN A 44 8.585 0.679 -0.019 1.00 0.00 C ATOM 670 OE1 GLN A 44 9.622 0.873 -0.646 1.00 0.00 O ATOM 671 NE2 GLN A 44 7.548 0.071 -0.548 1.00 0.00 N ATOM 0 H GLN A 44 7.670 0.836 3.650 1.00 0.00 H new ATOM 0 HA GLN A 44 10.417 1.460 4.260 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.480 1.689 1.711 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.070 0.108 2.347 1.00 0.00 H new ATOM 0 HG2 GLN A 44 7.698 0.494 1.922 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.015 2.147 1.433 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.703 -0.072 0.006 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.587 -0.259 -1.512 1.00 0.00 H new ATOM 680 N GLY A 45 8.404 3.852 4.102 1.00 0.00 N ATOM 681 CA GLY A 45 8.222 5.297 4.161 1.00 0.00 C ATOM 682 C GLY A 45 8.003 5.906 2.805 1.00 0.00 C ATOM 683 O GLY A 45 8.195 7.093 2.600 1.00 0.00 O ATOM 0 H GLY A 45 7.620 3.321 4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.370 5.527 4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.099 5.752 4.622 1.00 0.00 H new ATOM 687 N ARG A 46 7.602 5.088 1.884 1.00 0.00 N ATOM 688 CA ARG A 46 7.389 5.492 0.552 1.00 0.00 C ATOM 689 C ARG A 46 5.915 5.423 0.245 1.00 0.00 C ATOM 690 O ARG A 46 5.300 4.347 0.380 1.00 0.00 O ATOM 691 CB ARG A 46 8.182 4.534 -0.296 1.00 0.00 C ATOM 692 CG ARG A 46 7.996 4.589 -1.780 1.00 0.00 C ATOM 693 CD ARG A 46 8.855 3.502 -2.349 1.00 0.00 C ATOM 694 NE ARG A 46 8.590 3.199 -3.751 1.00 0.00 N ATOM 695 CZ ARG A 46 8.541 1.931 -4.204 1.00 0.00 C ATOM 696 NH1 ARG A 46 8.924 0.936 -3.420 1.00 0.00 N ATOM 697 NH2 ARG A 46 8.153 1.652 -5.441 1.00 0.00 N ATOM 0 H ARG A 46 7.412 4.100 2.053 1.00 0.00 H new ATOM 0 HA ARG A 46 7.706 6.517 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.239 4.698 -0.086 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.945 3.522 0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.950 4.439 -2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.289 5.563 -2.173 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.901 3.789 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.712 2.596 -1.760 1.00 0.00 H new ATOM 0 HE ARG A 46 8.438 3.967 -4.405 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.255 1.130 -2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.888 -0.025 -3.761 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.883 2.406 -6.073 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.124 0.684 -5.760 1.00 0.00 H new ATOM 711 N GLU A 47 5.341 6.559 -0.085 1.00 0.00 N ATOM 712 CA GLU A 47 3.966 6.622 -0.487 1.00 0.00 C ATOM 713 C GLU A 47 3.944 6.364 -1.995 1.00 0.00 C ATOM 714 O GLU A 47 4.635 7.048 -2.759 1.00 0.00 O ATOM 715 CB GLU A 47 3.355 8.000 -0.155 1.00 0.00 C ATOM 716 CG GLU A 47 1.833 7.972 -0.056 1.00 0.00 C ATOM 717 CD GLU A 47 1.183 9.339 0.093 1.00 0.00 C ATOM 718 OE1 GLU A 47 0.311 9.690 -0.735 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.507 10.082 1.022 1.00 0.00 O ATOM 0 H GLU A 47 5.819 7.460 -0.080 1.00 0.00 H new ATOM 0 HA GLU A 47 3.369 5.882 0.046 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.768 8.356 0.789 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.650 8.716 -0.922 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.433 7.489 -0.948 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.549 7.354 0.796 1.00 0.00 H new ATOM 726 N PHE A 48 3.229 5.357 -2.416 1.00 0.00 N ATOM 727 CA PHE A 48 3.201 4.986 -3.819 1.00 0.00 C ATOM 728 C PHE A 48 1.798 4.641 -4.274 1.00 0.00 C ATOM 729 O PHE A 48 0.881 4.517 -3.459 1.00 0.00 O ATOM 730 CB PHE A 48 4.191 3.831 -4.131 1.00 0.00 C ATOM 731 CG PHE A 48 3.949 2.535 -3.381 1.00 0.00 C ATOM 732 CD1 PHE A 48 4.602 2.279 -2.191 1.00 0.00 C ATOM 733 CD2 PHE A 48 3.082 1.571 -3.883 1.00 0.00 C ATOM 734 CE1 PHE A 48 4.398 1.096 -1.515 1.00 0.00 C ATOM 735 CE2 PHE A 48 2.872 0.387 -3.208 1.00 0.00 C ATOM 736 CZ PHE A 48 3.531 0.148 -2.021 1.00 0.00 C ATOM 0 H PHE A 48 2.653 4.772 -1.811 1.00 0.00 H new ATOM 0 HA PHE A 48 3.529 5.858 -4.385 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.152 3.623 -5.200 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.202 4.174 -3.910 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.281 3.015 -1.786 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.566 1.752 -4.814 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.918 0.910 -0.587 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.193 -0.351 -3.608 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.370 -0.778 -1.489 1.00 0.00 H new ATOM 746 N THR A 49 1.627 4.489 -5.567 1.00 0.00 N ATOM 747 CA THR A 49 0.345 4.189 -6.119 1.00 0.00 C ATOM 748 C THR A 49 0.117 2.689 -6.097 1.00 0.00 C ATOM 749 O THR A 49 1.002 1.906 -6.437 1.00 0.00 O ATOM 750 CB THR A 49 0.171 4.766 -7.569 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.171 4.565 -8.048 1.00 0.00 O ATOM 752 CG2 THR A 49 1.172 4.176 -8.563 1.00 0.00 C ATOM 0 H THR A 49 2.375 4.571 -6.255 1.00 0.00 H new ATOM 0 HA THR A 49 -0.409 4.676 -5.501 1.00 0.00 H new ATOM 0 HB THR A 49 0.371 5.835 -7.498 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.254 4.934 -8.952 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.005 4.611 -9.549 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.187 4.401 -8.234 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.039 3.095 -8.616 1.00 0.00 H new ATOM 760 N ALA A 50 -1.039 2.308 -5.677 1.00 0.00 N ATOM 761 CA ALA A 50 -1.392 0.933 -5.616 1.00 0.00 C ATOM 762 C ALA A 50 -2.541 0.694 -6.556 1.00 0.00 C ATOM 763 O ALA A 50 -3.235 1.641 -6.940 1.00 0.00 O ATOM 764 CB ALA A 50 -1.772 0.557 -4.196 1.00 0.00 C ATOM 0 H ALA A 50 -1.771 2.946 -5.364 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.546 0.313 -5.912 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.041 -0.499 -4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -0.927 0.740 -3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.622 1.160 -3.875 1.00 0.00 H new ATOM 770 N ARG A 51 -2.731 -0.533 -6.949 1.00 0.00 N ATOM 771 CA ARG A 51 -3.830 -0.881 -7.809 1.00 0.00 C ATOM 772 C ARG A 51 -4.735 -1.763 -7.006 1.00 0.00 C ATOM 773 O ARG A 51 -4.240 -2.579 -6.255 1.00 0.00 O ATOM 774 CB ARG A 51 -3.332 -1.611 -9.061 1.00 0.00 C ATOM 775 CG ARG A 51 -2.353 -0.797 -9.899 1.00 0.00 C ATOM 776 CD ARG A 51 -1.835 -1.596 -11.079 1.00 0.00 C ATOM 777 NE ARG A 51 -0.798 -0.866 -11.834 1.00 0.00 N ATOM 778 CZ ARG A 51 0.451 -1.331 -12.072 1.00 0.00 C ATOM 779 NH1 ARG A 51 0.858 -2.490 -11.536 1.00 0.00 N ATOM 780 NH2 ARG A 51 1.298 -0.614 -12.824 1.00 0.00 N ATOM 0 H ARG A 51 -2.134 -1.317 -6.686 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.355 0.011 -8.152 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -2.852 -2.542 -8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.189 -1.879 -9.679 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.844 0.108 -10.258 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.516 -0.480 -9.277 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.425 -2.542 -10.724 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.664 -1.838 -11.744 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.039 0.054 -12.203 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.225 -3.028 -10.944 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.801 -2.834 -11.720 1.00 0.00 H new ATOM 0 HH21 ARG A 51 1.001 0.280 -13.215 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.240 -0.962 -13.005 1.00 0.00 H new ATOM 794 N GLY A 52 -6.037 -1.609 -7.170 1.00 0.00 N ATOM 795 CA GLY A 52 -7.023 -2.336 -6.351 1.00 0.00 C ATOM 796 C GLY A 52 -6.837 -3.842 -6.295 1.00 0.00 C ATOM 797 O GLY A 52 -7.106 -4.460 -5.284 1.00 0.00 O ATOM 0 H GLY A 52 -6.450 -0.986 -7.864 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.986 -1.944 -5.335 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.019 -2.124 -6.738 1.00 0.00 H new ATOM 801 N ASN A 53 -6.328 -4.425 -7.359 1.00 0.00 N ATOM 802 CA ASN A 53 -6.159 -5.880 -7.410 1.00 0.00 C ATOM 803 C ASN A 53 -4.864 -6.324 -6.798 1.00 0.00 C ATOM 804 O ASN A 53 -4.538 -7.500 -6.767 1.00 0.00 O ATOM 805 CB ASN A 53 -6.281 -6.400 -8.824 1.00 0.00 C ATOM 806 CG ASN A 53 -7.617 -6.073 -9.393 1.00 0.00 C ATOM 807 OD1 ASN A 53 -7.768 -5.145 -10.177 1.00 0.00 O ATOM 808 ND2 ASN A 53 -8.598 -6.717 -8.874 1.00 0.00 N ATOM 0 H ASN A 53 -6.024 -3.929 -8.197 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.966 -6.306 -6.814 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.499 -5.964 -9.446 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.131 -7.480 -8.834 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.557 -6.463 -9.110 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.419 -7.483 -8.225 1.00 0.00 H new ATOM 815 N GLN A 54 -4.154 -5.378 -6.314 1.00 0.00 N ATOM 816 CA GLN A 54 -2.892 -5.581 -5.683 1.00 0.00 C ATOM 817 C GLN A 54 -2.995 -5.191 -4.214 1.00 0.00 C ATOM 818 O GLN A 54 -1.989 -5.147 -3.509 1.00 0.00 O ATOM 819 CB GLN A 54 -1.831 -4.716 -6.380 1.00 0.00 C ATOM 820 CG GLN A 54 -1.572 -5.079 -7.842 1.00 0.00 C ATOM 821 CD GLN A 54 -0.429 -4.290 -8.484 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.463 -3.997 -9.683 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.606 -3.998 -7.738 1.00 0.00 N ATOM 0 H GLN A 54 -4.440 -4.399 -6.344 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.606 -6.630 -5.757 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.141 -3.672 -6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.895 -4.798 -5.828 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.347 -6.144 -7.907 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.484 -4.910 -8.415 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.610 -4.251 -6.750 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.409 -3.518 -8.145 1.00 0.00 H new ATOM 832 N VAL A 55 -4.216 -4.932 -3.748 1.00 0.00 N ATOM 833 CA VAL A 55 -4.413 -4.461 -2.382 1.00 0.00 C ATOM 834 C VAL A 55 -5.352 -5.358 -1.663 1.00 0.00 C ATOM 835 O VAL A 55 -6.358 -5.811 -2.207 1.00 0.00 O ATOM 836 CB VAL A 55 -4.985 -3.003 -2.292 1.00 0.00 C ATOM 837 CG1 VAL A 55 -5.037 -2.491 -0.849 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.235 -2.032 -3.176 1.00 0.00 C ATOM 0 H VAL A 55 -5.073 -5.039 -4.290 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.422 -4.463 -1.928 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.008 -3.061 -2.663 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.440 -1.478 -0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.677 -3.143 -0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.032 -2.487 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.671 -1.038 -3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.188 -2.001 -2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.305 -2.356 -4.214 1.00 0.00 H new ATOM 848 N ARG A 56 -5.001 -5.633 -0.466 1.00 0.00 N ATOM 849 CA ARG A 56 -5.782 -6.349 0.432 1.00 0.00 C ATOM 850 C ARG A 56 -5.600 -5.679 1.745 1.00 0.00 C ATOM 851 O ARG A 56 -4.505 -5.233 2.052 1.00 0.00 O ATOM 852 CB ARG A 56 -5.265 -7.750 0.525 1.00 0.00 C ATOM 853 CG ARG A 56 -5.441 -8.568 -0.730 1.00 0.00 C ATOM 854 CD ARG A 56 -6.781 -9.288 -0.801 1.00 0.00 C ATOM 855 NE ARG A 56 -7.027 -10.160 0.377 1.00 0.00 N ATOM 856 CZ ARG A 56 -7.686 -11.336 0.383 1.00 0.00 C ATOM 857 NH1 ARG A 56 -8.217 -11.826 -0.742 1.00 0.00 N ATOM 858 NH2 ARG A 56 -7.808 -12.007 1.516 1.00 0.00 N ATOM 0 H ARG A 56 -4.105 -5.341 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.828 -6.380 0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.205 -7.716 0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.771 -8.256 1.347 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.342 -7.915 -1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.639 -9.303 -0.791 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.581 -8.551 -0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.817 -9.891 -1.708 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.660 -9.836 1.272 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.126 -11.309 -1.616 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.714 -12.717 -0.726 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.405 -11.634 2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.305 -12.898 1.530 1.00 0.00 H new ATOM 872 N LEU A 57 -6.637 -5.544 2.468 1.00 0.00 N ATOM 873 CA LEU A 57 -6.565 -5.026 3.830 1.00 0.00 C ATOM 874 C LEU A 57 -5.924 -6.093 4.740 1.00 0.00 C ATOM 875 O LEU A 57 -5.205 -6.991 4.262 1.00 0.00 O ATOM 876 CB LEU A 57 -7.971 -4.636 4.353 1.00 0.00 C ATOM 877 CG LEU A 57 -8.972 -5.778 4.593 1.00 0.00 C ATOM 878 CD1 LEU A 57 -10.131 -5.293 5.447 1.00 0.00 C ATOM 879 CD2 LEU A 57 -9.512 -6.366 3.288 1.00 0.00 C ATOM 0 H LEU A 57 -7.579 -5.782 2.159 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.952 -4.125 3.837 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -7.845 -4.095 5.291 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.416 -3.941 3.641 1.00 0.00 H new ATOM 0 HG LEU A 57 -8.430 -6.568 5.114 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -10.832 -6.112 5.609 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -9.754 -4.943 6.408 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.641 -4.475 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -10.214 -7.168 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -10.021 -5.587 2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.686 -6.762 2.698 1.00 0.00 H new ATOM 891 N ILE A 58 -6.106 -5.985 6.025 1.00 0.00 N ATOM 892 CA ILE A 58 -5.681 -7.052 6.923 1.00 0.00 C ATOM 893 C ILE A 58 -6.594 -8.299 6.819 1.00 0.00 C ATOM 894 O ILE A 58 -7.323 -8.659 7.730 1.00 0.00 O ATOM 895 CB ILE A 58 -5.487 -6.612 8.380 1.00 0.00 C ATOM 896 CG1 ILE A 58 -6.716 -5.845 8.921 1.00 0.00 C ATOM 897 CG2 ILE A 58 -4.199 -5.799 8.524 1.00 0.00 C ATOM 898 CD1 ILE A 58 -6.604 -5.430 10.377 1.00 0.00 C ATOM 0 H ILE A 58 -6.540 -5.183 6.483 1.00 0.00 H new ATOM 0 HA ILE A 58 -4.688 -7.333 6.572 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.391 -7.509 8.992 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -6.870 -4.954 8.312 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -7.601 -6.470 8.801 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.075 -5.494 9.563 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.348 -6.409 8.221 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.255 -4.914 7.890 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -7.508 -4.898 10.674 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -6.483 -6.316 11.000 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -5.741 -4.777 10.504 1.00 0.00 H new