USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -19:sc= 1.15 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.061) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -86:sc= -0.528 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00341 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -0.188 K(o=-0.19,f=-2.6!) USER MOD Single : A 39 MET CE :methyl -127:sc= -2.58! (180deg=-5.46!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.469 X(o=-0.47,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 138 N LYS A 9 112.708 -1.561 5.627 1.00 0.00 N ATOM 139 CA LYS A 9 113.667 -2.545 5.143 1.00 0.00 C ATOM 140 C LYS A 9 114.964 -1.872 4.707 1.00 0.00 C ATOM 141 O LYS A 9 116.049 -2.242 5.155 1.00 0.00 O ATOM 142 CB LYS A 9 113.071 -3.336 3.976 1.00 0.00 C ATOM 143 CG LYS A 9 112.346 -4.601 4.406 1.00 0.00 C ATOM 144 CD LYS A 9 111.151 -4.287 5.294 1.00 0.00 C ATOM 145 CE LYS A 9 109.875 -4.911 4.756 1.00 0.00 C ATOM 146 NZ LYS A 9 108.685 -4.526 5.563 1.00 0.00 N ATOM 0 HA LYS A 9 113.892 -3.230 5.960 1.00 0.00 H new ATOM 0 HB2 LYS A 9 112.376 -2.696 3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 9 113.869 -3.602 3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 9 112.011 -5.147 3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 9 113.037 -5.253 4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 9 111.340 -4.655 6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 9 111.025 -3.207 5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 9 109.728 -4.601 3.721 1.00 0.00 H new ATOM 0 HE3 LYS A 9 109.975 -5.996 4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 107.835 -4.972 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 108.814 -4.844 6.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 108.574 -3.492 5.546 1.00 0.00 H new ATOM 160 N PHE A 10 114.843 -0.878 3.833 1.00 0.00 N ATOM 161 CA PHE A 10 116.005 -0.150 3.336 1.00 0.00 C ATOM 162 C PHE A 10 116.697 0.605 4.468 1.00 0.00 C ATOM 163 O PHE A 10 117.902 0.852 4.417 1.00 0.00 O ATOM 164 CB PHE A 10 115.590 0.825 2.235 1.00 0.00 C ATOM 165 CG PHE A 10 114.674 0.220 1.210 1.00 0.00 C ATOM 166 CD1 PHE A 10 114.975 -1.003 0.630 1.00 0.00 C ATOM 167 CD2 PHE A 10 113.512 0.870 0.828 1.00 0.00 C ATOM 168 CE1 PHE A 10 114.136 -1.565 -0.312 1.00 0.00 C ATOM 169 CE2 PHE A 10 112.668 0.313 -0.114 1.00 0.00 C ATOM 170 CZ PHE A 10 112.979 -0.905 -0.685 1.00 0.00 C ATOM 0 H PHE A 10 113.952 -0.558 3.454 1.00 0.00 H new ATOM 0 HA PHE A 10 116.708 -0.874 2.923 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.096 1.684 2.689 1.00 0.00 H new ATOM 0 HB3 PHE A 10 116.484 1.198 1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 10 115.877 -1.523 0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 10 113.263 1.823 1.271 1.00 0.00 H new ATOM 0 HE1 PHE A 10 114.383 -2.518 -0.757 1.00 0.00 H new ATOM 0 HE2 PHE A 10 111.765 0.830 -0.403 1.00 0.00 H new ATOM 0 HZ PHE A 10 112.320 -1.341 -1.421 1.00 0.00 H new ATOM 180 N ARG A 11 115.925 0.969 5.490 1.00 0.00 N ATOM 181 CA ARG A 11 116.462 1.695 6.636 1.00 0.00 C ATOM 182 C ARG A 11 117.641 0.949 7.255 1.00 0.00 C ATOM 183 O ARG A 11 118.653 1.552 7.610 1.00 0.00 O ATOM 184 CB ARG A 11 115.365 1.903 7.685 1.00 0.00 C ATOM 185 CG ARG A 11 115.850 2.583 8.957 1.00 0.00 C ATOM 186 CD ARG A 11 115.005 2.189 10.158 1.00 0.00 C ATOM 187 NE ARG A 11 114.124 3.273 10.588 1.00 0.00 N ATOM 188 CZ ARG A 11 113.253 3.167 11.587 1.00 0.00 C ATOM 189 NH1 ARG A 11 113.144 2.030 12.265 1.00 0.00 N ATOM 190 NH2 ARG A 11 112.490 4.202 11.913 1.00 0.00 N ATOM 0 H ARG A 11 114.926 0.772 5.547 1.00 0.00 H new ATOM 0 HA ARG A 11 116.817 2.665 6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 11 114.566 2.501 7.247 1.00 0.00 H new ATOM 0 HB3 ARG A 11 114.935 0.935 7.943 1.00 0.00 H new ATOM 0 HG2 ARG A 11 116.891 2.315 9.140 1.00 0.00 H new ATOM 0 HG3 ARG A 11 115.817 3.665 8.827 1.00 0.00 H new ATOM 0 HD2 ARG A 11 114.406 1.313 9.908 1.00 0.00 H new ATOM 0 HD3 ARG A 11 115.658 1.904 10.983 1.00 0.00 H new ATOM 0 HE ARG A 11 114.181 4.163 10.093 1.00 0.00 H new ATOM 0 HH11 ARG A 11 113.730 1.232 12.020 1.00 0.00 H new ATOM 0 HH12 ARG A 11 112.474 1.955 13.030 1.00 0.00 H new ATOM 0 HH21 ARG A 11 112.572 5.078 11.397 1.00 0.00 H new ATOM 0 HH22 ARG A 11 111.822 4.122 12.679 1.00 0.00 H new ATOM 204 N LYS A 12 117.500 -0.367 7.382 1.00 0.00 N ATOM 205 CA LYS A 12 118.552 -1.199 7.961 1.00 0.00 C ATOM 206 C LYS A 12 119.888 -0.971 7.258 1.00 0.00 C ATOM 207 O LYS A 12 120.950 -1.165 7.848 1.00 0.00 O ATOM 208 CB LYS A 12 118.160 -2.674 7.875 1.00 0.00 C ATOM 209 CG LYS A 12 118.730 -3.520 9.003 1.00 0.00 C ATOM 210 CD LYS A 12 118.053 -3.210 10.328 1.00 0.00 C ATOM 211 CE LYS A 12 118.854 -3.746 11.503 1.00 0.00 C ATOM 212 NZ LYS A 12 118.605 -2.968 12.747 1.00 0.00 N ATOM 0 H LYS A 12 116.668 -0.881 7.092 1.00 0.00 H new ATOM 0 HA LYS A 12 118.668 -0.917 9.007 1.00 0.00 H new ATOM 0 HB2 LYS A 12 117.073 -2.754 7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 12 118.500 -3.077 6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 12 118.603 -4.577 8.767 1.00 0.00 H new ATOM 0 HG3 LYS A 12 119.801 -3.339 9.089 1.00 0.00 H new ATOM 0 HD2 LYS A 12 117.931 -2.132 10.432 1.00 0.00 H new ATOM 0 HD3 LYS A 12 117.054 -3.646 10.338 1.00 0.00 H new ATOM 0 HE2 LYS A 12 118.596 -4.792 11.671 1.00 0.00 H new ATOM 0 HE3 LYS A 12 119.917 -3.715 11.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 119.170 -3.366 13.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 118.875 -1.975 12.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 117.596 -3.019 12.992 1.00 0.00 H new ATOM 226 N ILE A 13 119.829 -0.558 5.996 1.00 0.00 N ATOM 227 CA ILE A 13 121.036 -0.304 5.219 1.00 0.00 C ATOM 228 C ILE A 13 121.849 0.831 5.834 1.00 0.00 C ATOM 229 O ILE A 13 121.463 1.998 5.753 1.00 0.00 O ATOM 230 CB ILE A 13 120.703 0.049 3.756 1.00 0.00 C ATOM 231 CG1 ILE A 13 119.784 -1.013 3.148 1.00 0.00 C ATOM 232 CG2 ILE A 13 121.979 0.182 2.937 1.00 0.00 C ATOM 233 CD1 ILE A 13 119.419 -0.742 1.703 1.00 0.00 C ATOM 0 H ILE A 13 118.959 -0.392 5.490 1.00 0.00 H new ATOM 0 HA ILE A 13 121.623 -1.222 5.234 1.00 0.00 H new ATOM 0 HB ILE A 13 120.183 1.007 3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 13 120.272 -1.985 3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 13 118.871 -1.073 3.740 1.00 0.00 H new ATOM 0 HG21 ILE A 13 121.726 0.431 1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 13 122.602 0.971 3.359 1.00 0.00 H new ATOM 0 HG23 ILE A 13 122.525 -0.761 2.958 1.00 0.00 H new ATOM 0 HD11 ILE A 13 118.766 -1.535 1.338 1.00 0.00 H new ATOM 0 HD12 ILE A 13 118.902 0.215 1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 13 120.325 -0.711 1.098 1.00 0.00 H new ATOM 245 N SER A 14 122.975 0.482 6.447 1.00 0.00 N ATOM 246 CA SER A 14 123.843 1.473 7.075 1.00 0.00 C ATOM 247 C SER A 14 125.126 1.678 6.273 1.00 0.00 C ATOM 248 O SER A 14 126.094 2.252 6.772 1.00 0.00 O ATOM 249 CB SER A 14 124.185 1.045 8.503 1.00 0.00 C ATOM 250 OG SER A 14 125.078 1.963 9.111 1.00 0.00 O ATOM 0 H SER A 14 123.308 -0.479 6.523 1.00 0.00 H new ATOM 0 HA SER A 14 123.304 2.420 7.100 1.00 0.00 H new ATOM 0 HB2 SER A 14 123.272 0.976 9.094 1.00 0.00 H new ATOM 0 HB3 SER A 14 124.633 0.051 8.491 1.00 0.00 H new ATOM 0 HG SER A 14 125.525 2.493 8.418 1.00 0.00 H new ATOM 256 N SER A 15 125.132 1.210 5.027 1.00 0.00 N ATOM 257 CA SER A 15 126.301 1.350 4.166 1.00 0.00 C ATOM 258 C SER A 15 125.958 2.136 2.905 1.00 0.00 C ATOM 259 O SER A 15 124.913 1.920 2.291 1.00 0.00 O ATOM 260 CB SER A 15 126.850 -0.028 3.790 1.00 0.00 C ATOM 261 OG SER A 15 128.266 -0.018 3.741 1.00 0.00 O ATOM 0 H SER A 15 124.342 0.732 4.593 1.00 0.00 H new ATOM 0 HA SER A 15 127.064 1.900 4.717 1.00 0.00 H new ATOM 0 HB2 SER A 15 126.514 -0.767 4.517 1.00 0.00 H new ATOM 0 HB3 SER A 15 126.452 -0.329 2.821 1.00 0.00 H new ATOM 0 HG SER A 15 128.591 -0.911 3.500 1.00 0.00 H new ATOM 267 N LEU A 16 126.846 3.048 2.523 1.00 0.00 N ATOM 268 CA LEU A 16 126.639 3.868 1.335 1.00 0.00 C ATOM 269 C LEU A 16 126.726 3.021 0.068 1.00 0.00 C ATOM 270 O LEU A 16 125.994 3.249 -0.895 1.00 0.00 O ATOM 271 CB LEU A 16 127.669 4.999 1.282 1.00 0.00 C ATOM 272 CG LEU A 16 127.119 6.355 0.838 1.00 0.00 C ATOM 273 CD1 LEU A 16 126.591 7.133 2.033 1.00 0.00 C ATOM 274 CD2 LEU A 16 128.192 7.152 0.112 1.00 0.00 C ATOM 0 H LEU A 16 127.717 3.238 3.019 1.00 0.00 H new ATOM 0 HA LEU A 16 125.640 4.301 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 16 128.115 5.111 2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 16 128.470 4.709 0.602 1.00 0.00 H new ATOM 0 HG LEU A 16 126.292 6.184 0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 16 126.204 8.095 1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 16 125.792 6.567 2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 16 127.398 7.295 2.747 1.00 0.00 H new ATOM 0 HD21 LEU A 16 127.784 8.114 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 16 129.039 7.314 0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 16 128.524 6.599 -0.767 1.00 0.00 H new ATOM 286 N GLU A 17 127.626 2.043 0.076 1.00 0.00 N ATOM 287 CA GLU A 17 127.811 1.163 -1.072 1.00 0.00 C ATOM 288 C GLU A 17 126.516 0.431 -1.410 1.00 0.00 C ATOM 289 O GLU A 17 126.166 0.278 -2.580 1.00 0.00 O ATOM 290 CB GLU A 17 128.924 0.152 -0.792 1.00 0.00 C ATOM 291 CG GLU A 17 130.216 0.790 -0.305 1.00 0.00 C ATOM 292 CD GLU A 17 131.267 0.882 -1.394 1.00 0.00 C ATOM 293 OE1 GLU A 17 131.998 -0.109 -1.599 1.00 0.00 O ATOM 294 OE2 GLU A 17 131.358 1.946 -2.042 1.00 0.00 O ATOM 0 H GLU A 17 128.239 1.840 0.866 1.00 0.00 H new ATOM 0 HA GLU A 17 128.094 1.777 -1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 17 128.576 -0.561 -0.045 1.00 0.00 H new ATOM 0 HB3 GLU A 17 129.128 -0.413 -1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 17 130.003 1.789 0.075 1.00 0.00 H new ATOM 0 HG3 GLU A 17 130.612 0.210 0.529 1.00 0.00 H new ATOM 301 N SER A 18 125.811 -0.019 -0.378 1.00 0.00 N ATOM 302 CA SER A 18 124.554 -0.736 -0.565 1.00 0.00 C ATOM 303 C SER A 18 123.542 0.125 -1.318 1.00 0.00 C ATOM 304 O SER A 18 122.654 -0.395 -1.996 1.00 0.00 O ATOM 305 CB SER A 18 123.977 -1.157 0.787 1.00 0.00 C ATOM 306 OG SER A 18 124.715 -2.230 1.347 1.00 0.00 O ATOM 0 H SER A 18 126.088 0.100 0.596 1.00 0.00 H new ATOM 0 HA SER A 18 124.758 -1.627 -1.158 1.00 0.00 H new ATOM 0 HB2 SER A 18 123.989 -0.308 1.471 1.00 0.00 H new ATOM 0 HB3 SER A 18 122.935 -1.453 0.665 1.00 0.00 H new ATOM 0 HG SER A 18 124.326 -2.478 2.212 1.00 0.00 H new ATOM 312 N LEU A 19 123.683 1.441 -1.196 1.00 0.00 N ATOM 313 CA LEU A 19 122.781 2.373 -1.865 1.00 0.00 C ATOM 314 C LEU A 19 122.775 2.140 -3.374 1.00 0.00 C ATOM 315 O LEU A 19 121.741 1.816 -3.957 1.00 0.00 O ATOM 316 CB LEU A 19 123.191 3.816 -1.563 1.00 0.00 C ATOM 317 CG LEU A 19 122.032 4.805 -1.439 1.00 0.00 C ATOM 318 CD1 LEU A 19 122.432 5.990 -0.573 1.00 0.00 C ATOM 319 CD2 LEU A 19 121.584 5.277 -2.813 1.00 0.00 C ATOM 0 H LEU A 19 124.413 1.887 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 19 121.774 2.200 -1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.761 3.829 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.860 4.160 -2.352 1.00 0.00 H new ATOM 0 HG LEU A 19 121.196 4.296 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 19 121.595 6.683 -0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 19 122.704 5.638 0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 19 123.284 6.499 -1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 19 120.758 5.980 -2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 19 122.416 5.769 -3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 19 121.256 4.421 -3.403 1.00 0.00 H new ATOM 331 N GLU A 20 123.937 2.306 -3.997 1.00 0.00 N ATOM 332 CA GLU A 20 124.064 2.115 -5.437 1.00 0.00 C ATOM 333 C GLU A 20 123.696 0.687 -5.830 1.00 0.00 C ATOM 334 O GLU A 20 123.037 0.462 -6.845 1.00 0.00 O ATOM 335 CB GLU A 20 125.492 2.430 -5.890 1.00 0.00 C ATOM 336 CG GLU A 20 126.551 1.599 -5.184 1.00 0.00 C ATOM 337 CD GLU A 20 127.943 1.838 -5.735 1.00 0.00 C ATOM 338 OE1 GLU A 20 128.321 3.018 -5.903 1.00 0.00 O ATOM 339 OE2 GLU A 20 128.654 0.848 -6.003 1.00 0.00 O ATOM 0 H GLU A 20 124.803 2.572 -3.528 1.00 0.00 H new ATOM 0 HA GLU A 20 123.374 2.798 -5.932 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.568 2.264 -6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.695 3.487 -5.715 1.00 0.00 H new ATOM 0 HG2 GLU A 20 126.541 1.833 -4.119 1.00 0.00 H new ATOM 0 HG3 GLU A 20 126.302 0.542 -5.281 1.00 0.00 H new ATOM 346 N LYS A 21 124.129 -0.274 -5.021 1.00 0.00 N ATOM 347 CA LYS A 21 123.845 -1.680 -5.283 1.00 0.00 C ATOM 348 C LYS A 21 122.341 -1.934 -5.320 1.00 0.00 C ATOM 349 O LYS A 21 121.827 -2.539 -6.260 1.00 0.00 O ATOM 350 CB LYS A 21 124.499 -2.562 -4.217 1.00 0.00 C ATOM 351 CG LYS A 21 125.094 -3.847 -4.772 1.00 0.00 C ATOM 352 CD LYS A 21 126.564 -3.985 -4.406 1.00 0.00 C ATOM 353 CE LYS A 21 126.738 -4.569 -3.013 1.00 0.00 C ATOM 354 NZ LYS A 21 127.985 -4.085 -2.359 1.00 0.00 N ATOM 0 H LYS A 21 124.678 -0.105 -4.178 1.00 0.00 H new ATOM 0 HA LYS A 21 124.261 -1.933 -6.258 1.00 0.00 H new ATOM 0 HB2 LYS A 21 125.284 -1.993 -3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.757 -2.813 -3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 21 124.540 -4.702 -4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 21 124.985 -3.861 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 21 127.063 -4.624 -5.135 1.00 0.00 H new ATOM 0 HD3 LYS A 21 127.046 -3.008 -4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 21 125.879 -4.302 -2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 21 126.760 -5.657 -3.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 128.066 -4.506 -1.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 128.807 -4.361 -2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 127.954 -3.049 -2.275 1.00 0.00 H new ATOM 368 N LEU A 22 121.644 -1.469 -4.289 1.00 0.00 N ATOM 369 CA LEU A 22 120.199 -1.646 -4.203 1.00 0.00 C ATOM 370 C LEU A 22 119.488 -0.850 -5.294 1.00 0.00 C ATOM 371 O LEU A 22 118.430 -1.250 -5.777 1.00 0.00 O ATOM 372 CB LEU A 22 119.691 -1.212 -2.826 1.00 0.00 C ATOM 373 CG LEU A 22 118.177 -1.308 -2.634 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.845 -1.773 -1.224 1.00 0.00 C ATOM 375 CD2 LEU A 22 117.517 0.031 -2.925 1.00 0.00 C ATOM 0 H LEU A 22 122.056 -0.967 -3.502 1.00 0.00 H new ATOM 0 HA LEU A 22 119.979 -2.704 -4.347 1.00 0.00 H new ATOM 0 HB2 LEU A 22 120.178 -1.824 -2.067 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.999 -0.181 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 22 117.787 -2.044 -3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.763 -1.835 -1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 22 118.286 -2.755 -1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 22 118.248 -1.063 -0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 22 116.440 -0.056 -2.783 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.912 0.787 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.725 0.323 -3.954 1.00 0.00 H new ATOM 387 N TYR A 23 120.079 0.278 -5.676 1.00 0.00 N ATOM 388 CA TYR A 23 119.503 1.129 -6.711 1.00 0.00 C ATOM 389 C TYR A 23 119.372 0.370 -8.028 1.00 0.00 C ATOM 390 O TYR A 23 118.326 0.407 -8.676 1.00 0.00 O ATOM 391 CB TYR A 23 120.364 2.379 -6.908 1.00 0.00 C ATOM 392 CG TYR A 23 119.648 3.669 -6.573 1.00 0.00 C ATOM 393 CD1 TYR A 23 119.616 4.149 -5.270 1.00 0.00 C ATOM 394 CD2 TYR A 23 119.004 4.404 -7.560 1.00 0.00 C ATOM 395 CE1 TYR A 23 118.962 5.326 -4.960 1.00 0.00 C ATOM 396 CE2 TYR A 23 118.348 5.583 -7.258 1.00 0.00 C ATOM 397 CZ TYR A 23 118.332 6.039 -5.956 1.00 0.00 C ATOM 398 OH TYR A 23 117.681 7.213 -5.651 1.00 0.00 O ATOM 0 H TYR A 23 120.955 0.623 -5.285 1.00 0.00 H new ATOM 0 HA TYR A 23 118.507 1.431 -6.388 1.00 0.00 H new ATOM 0 HB2 TYR A 23 121.256 2.297 -6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.700 2.419 -7.944 1.00 0.00 H new ATOM 0 HD1 TYR A 23 120.110 3.593 -4.487 1.00 0.00 H new ATOM 0 HD2 TYR A 23 119.016 4.049 -8.580 1.00 0.00 H new ATOM 0 HE1 TYR A 23 118.945 5.685 -3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 23 117.851 6.143 -8.036 1.00 0.00 H new ATOM 0 HH TYR A 23 117.291 7.592 -6.466 1.00 0.00 H new ATOM 408 N ASP A 24 120.440 -0.318 -8.416 1.00 0.00 N ATOM 409 CA ASP A 24 120.446 -1.087 -9.655 1.00 0.00 C ATOM 410 C ASP A 24 119.694 -2.403 -9.485 1.00 0.00 C ATOM 411 O ASP A 24 119.095 -2.914 -10.431 1.00 0.00 O ATOM 412 CB ASP A 24 121.883 -1.362 -10.102 1.00 0.00 C ATOM 413 CG ASP A 24 121.948 -2.079 -11.437 1.00 0.00 C ATOM 414 OD1 ASP A 24 121.330 -3.157 -11.562 1.00 0.00 O ATOM 415 OD2 ASP A 24 122.614 -1.563 -12.356 1.00 0.00 O ATOM 0 H ASP A 24 121.313 -0.359 -7.890 1.00 0.00 H new ATOM 0 HA ASP A 24 119.940 -0.498 -10.420 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.425 -0.419 -10.173 1.00 0.00 H new ATOM 0 HB3 ASP A 24 122.387 -1.963 -9.345 1.00 0.00 H new ATOM 420 N HIS A 25 119.730 -2.947 -8.272 1.00 0.00 N ATOM 421 CA HIS A 25 119.051 -4.205 -7.979 1.00 0.00 C ATOM 422 C HIS A 25 117.538 -4.018 -7.970 1.00 0.00 C ATOM 423 O HIS A 25 116.811 -4.727 -8.666 1.00 0.00 O ATOM 424 CB HIS A 25 119.518 -4.756 -6.630 1.00 0.00 C ATOM 425 CG HIS A 25 119.649 -6.248 -6.607 1.00 0.00 C ATOM 426 ND1 HIS A 25 120.253 -6.934 -5.574 1.00 0.00 N ATOM 427 CD2 HIS A 25 119.250 -7.186 -7.497 1.00 0.00 C ATOM 428 CE1 HIS A 25 120.220 -8.230 -5.832 1.00 0.00 C ATOM 429 NE2 HIS A 25 119.616 -8.408 -6.992 1.00 0.00 N ATOM 0 H HIS A 25 120.221 -2.537 -7.478 1.00 0.00 H new ATOM 0 HA HIS A 25 119.304 -4.918 -8.763 1.00 0.00 H new ATOM 0 HB2 HIS A 25 120.481 -4.311 -6.378 1.00 0.00 H new ATOM 0 HB3 HIS A 25 118.813 -4.449 -5.857 1.00 0.00 H new ATOM 0 HD2 HIS A 25 118.739 -7.006 -8.431 1.00 0.00 H new ATOM 0 HE1 HIS A 25 120.619 -9.010 -5.201 1.00 0.00 H new ATOM 0 HE2 HIS A 25 119.448 -9.309 -7.441 1.00 0.00 H new ATOM 438 N LEU A 26 117.069 -3.060 -7.177 1.00 0.00 N ATOM 439 CA LEU A 26 115.641 -2.782 -7.077 1.00 0.00 C ATOM 440 C LEU A 26 115.077 -2.342 -8.425 1.00 0.00 C ATOM 441 O LEU A 26 113.920 -2.614 -8.743 1.00 0.00 O ATOM 442 CB LEU A 26 115.382 -1.703 -6.023 1.00 0.00 C ATOM 443 CG LEU A 26 114.152 -1.936 -5.145 1.00 0.00 C ATOM 444 CD1 LEU A 26 114.372 -3.125 -4.223 1.00 0.00 C ATOM 445 CD2 LEU A 26 113.829 -0.686 -4.340 1.00 0.00 C ATOM 0 H LEU A 26 117.657 -2.464 -6.595 1.00 0.00 H new ATOM 0 HA LEU A 26 115.137 -3.700 -6.776 1.00 0.00 H new ATOM 0 HB2 LEU A 26 116.259 -1.627 -5.380 1.00 0.00 H new ATOM 0 HB3 LEU A 26 115.273 -0.743 -6.528 1.00 0.00 H new ATOM 0 HG LEU A 26 113.303 -2.157 -5.792 1.00 0.00 H new ATOM 0 HD11 LEU A 26 113.486 -3.276 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 26 114.555 -4.019 -4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 26 115.233 -2.934 -3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 26 112.951 -0.869 -3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 26 114.677 -0.435 -3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 26 113.628 0.142 -5.019 1.00 0.00 H new ATOM 457 N ASN A 27 115.905 -1.661 -9.211 1.00 0.00 N ATOM 458 CA ASN A 27 115.489 -1.184 -10.526 1.00 0.00 C ATOM 459 C ASN A 27 115.521 -2.313 -11.552 1.00 0.00 C ATOM 460 O ASN A 27 114.746 -2.319 -12.506 1.00 0.00 O ATOM 461 CB ASN A 27 116.391 -0.036 -10.983 1.00 0.00 C ATOM 462 CG ASN A 27 115.735 0.829 -12.042 1.00 0.00 C ATOM 463 OD1 ASN A 27 115.021 1.780 -11.726 1.00 0.00 O ATOM 464 ND2 ASN A 27 115.974 0.503 -13.305 1.00 0.00 N ATOM 0 H ASN A 27 116.866 -1.427 -8.961 1.00 0.00 H new ATOM 0 HA ASN A 27 114.464 -0.822 -10.446 1.00 0.00 H new ATOM 0 HB2 ASN A 27 116.652 0.582 -10.124 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.322 -0.444 -11.377 1.00 0.00 H new ATOM 0 HD21 ASN A 27 115.559 1.049 -14.060 1.00 0.00 H new ATOM 0 HD22 ASN A 27 116.573 -0.294 -13.521 1.00 0.00 H new ATOM 471 N TYR A 28 116.426 -3.266 -11.347 1.00 0.00 N ATOM 472 CA TYR A 28 116.559 -4.400 -12.255 1.00 0.00 C ATOM 473 C TYR A 28 115.828 -5.623 -11.710 1.00 0.00 C ATOM 474 O TYR A 28 116.252 -6.758 -11.927 1.00 0.00 O ATOM 475 CB TYR A 28 118.036 -4.731 -12.477 1.00 0.00 C ATOM 476 CG TYR A 28 118.299 -5.510 -13.746 1.00 0.00 C ATOM 477 CD1 TYR A 28 117.707 -5.139 -14.946 1.00 0.00 C ATOM 478 CD2 TYR A 28 119.138 -6.617 -13.742 1.00 0.00 C ATOM 479 CE1 TYR A 28 117.944 -5.849 -16.108 1.00 0.00 C ATOM 480 CE2 TYR A 28 119.381 -7.331 -14.900 1.00 0.00 C ATOM 481 CZ TYR A 28 118.782 -6.943 -16.080 1.00 0.00 C ATOM 482 OH TYR A 28 119.020 -7.654 -17.234 1.00 0.00 O ATOM 0 H TYR A 28 117.077 -3.275 -10.562 1.00 0.00 H new ATOM 0 HA TYR A 28 116.108 -4.125 -13.208 1.00 0.00 H new ATOM 0 HB2 TYR A 28 118.607 -3.803 -12.506 1.00 0.00 H new ATOM 0 HB3 TYR A 28 118.403 -5.305 -11.626 1.00 0.00 H new ATOM 0 HD1 TYR A 28 117.051 -4.282 -14.972 1.00 0.00 H new ATOM 0 HD2 TYR A 28 119.608 -6.925 -12.819 1.00 0.00 H new ATOM 0 HE1 TYR A 28 117.475 -5.548 -17.033 1.00 0.00 H new ATOM 0 HE2 TYR A 28 120.037 -8.189 -14.881 1.00 0.00 H new ATOM 0 HH TYR A 28 119.633 -8.394 -17.042 1.00 0.00 H new ATOM 492 N THR A 29 114.729 -5.385 -11.003 1.00 0.00 N ATOM 493 CA THR A 29 113.939 -6.468 -10.428 1.00 0.00 C ATOM 494 C THR A 29 112.490 -6.396 -10.901 1.00 0.00 C ATOM 495 O THR A 29 112.060 -7.193 -11.736 1.00 0.00 O ATOM 496 CB THR A 29 113.993 -6.410 -8.900 1.00 0.00 C ATOM 497 OG1 THR A 29 114.230 -5.086 -8.456 1.00 0.00 O ATOM 498 CG2 THR A 29 115.069 -7.292 -8.306 1.00 0.00 C ATOM 0 H THR A 29 114.365 -4.451 -10.814 1.00 0.00 H new ATOM 0 HA THR A 29 114.365 -7.413 -10.764 1.00 0.00 H new ATOM 0 HB THR A 29 113.021 -6.772 -8.563 1.00 0.00 H new ATOM 0 HG1 THR A 29 115.195 -4.916 -8.434 1.00 0.00 H new ATOM 0 HG21 THR A 29 115.053 -7.204 -7.220 1.00 0.00 H new ATOM 0 HG22 THR A 29 114.887 -8.329 -8.589 1.00 0.00 H new ATOM 0 HG23 THR A 29 116.044 -6.980 -8.681 1.00 0.00 H new ATOM 506 N LEU A 30 111.744 -5.437 -10.365 1.00 0.00 N ATOM 507 CA LEU A 30 110.343 -5.260 -10.734 1.00 0.00 C ATOM 508 C LEU A 30 110.186 -4.134 -11.751 1.00 0.00 C ATOM 509 O LEU A 30 109.275 -4.157 -12.579 1.00 0.00 O ATOM 510 CB LEU A 30 109.501 -4.969 -9.489 1.00 0.00 C ATOM 511 CG LEU A 30 108.264 -5.852 -9.324 1.00 0.00 C ATOM 512 CD1 LEU A 30 107.631 -5.638 -7.959 1.00 0.00 C ATOM 513 CD2 LEU A 30 107.257 -5.571 -10.429 1.00 0.00 C ATOM 0 H LEU A 30 112.085 -4.770 -9.673 1.00 0.00 H new ATOM 0 HA LEU A 30 109.991 -6.185 -11.192 1.00 0.00 H new ATOM 0 HB2 LEU A 30 110.131 -5.085 -8.607 1.00 0.00 H new ATOM 0 HB3 LEU A 30 109.183 -3.927 -9.519 1.00 0.00 H new ATOM 0 HG LEU A 30 108.575 -6.894 -9.398 1.00 0.00 H new ATOM 0 HD11 LEU A 30 106.752 -6.275 -7.861 1.00 0.00 H new ATOM 0 HD12 LEU A 30 108.351 -5.891 -7.180 1.00 0.00 H new ATOM 0 HD13 LEU A 30 107.335 -4.594 -7.855 1.00 0.00 H new ATOM 0 HD21 LEU A 30 106.383 -6.209 -10.296 1.00 0.00 H new ATOM 0 HD22 LEU A 30 106.953 -4.525 -10.387 1.00 0.00 H new ATOM 0 HD23 LEU A 30 107.712 -5.778 -11.397 1.00 0.00 H new ATOM 525 N THR A 31 111.078 -3.151 -11.683 1.00 0.00 N ATOM 526 CA THR A 31 111.039 -2.017 -12.599 1.00 0.00 C ATOM 527 C THR A 31 109.749 -1.218 -12.423 1.00 0.00 C ATOM 528 O THR A 31 109.098 -0.846 -13.400 1.00 0.00 O ATOM 529 CB THR A 31 111.164 -2.498 -14.046 1.00 0.00 C ATOM 530 OG1 THR A 31 112.039 -3.607 -14.132 1.00 0.00 O ATOM 531 CG2 THR A 31 111.680 -1.431 -14.989 1.00 0.00 C ATOM 0 H THR A 31 111.837 -3.117 -11.003 1.00 0.00 H new ATOM 0 HA THR A 31 111.882 -1.366 -12.367 1.00 0.00 H new ATOM 0 HB THR A 31 110.153 -2.769 -14.349 1.00 0.00 H new ATOM 0 HG1 THR A 31 112.104 -3.901 -15.065 1.00 0.00 H new ATOM 0 HG21 THR A 31 111.745 -1.838 -15.998 1.00 0.00 H new ATOM 0 HG22 THR A 31 110.999 -0.580 -14.984 1.00 0.00 H new ATOM 0 HG23 THR A 31 112.669 -1.106 -14.665 1.00 0.00 H new ATOM 539 N ASP A 32 109.387 -0.958 -11.171 1.00 0.00 N ATOM 540 CA ASP A 32 108.176 -0.202 -10.866 1.00 0.00 C ATOM 541 C ASP A 32 108.521 1.172 -10.301 1.00 0.00 C ATOM 542 O ASP A 32 109.654 1.419 -9.890 1.00 0.00 O ATOM 543 CB ASP A 32 107.307 -0.973 -9.873 1.00 0.00 C ATOM 544 CG ASP A 32 105.825 -0.803 -10.148 1.00 0.00 C ATOM 545 OD1 ASP A 32 105.331 0.342 -10.056 1.00 0.00 O ATOM 546 OD2 ASP A 32 105.158 -1.812 -10.455 1.00 0.00 O ATOM 0 H ASP A 32 109.914 -1.259 -10.351 1.00 0.00 H new ATOM 0 HA ASP A 32 107.619 -0.063 -11.793 1.00 0.00 H new ATOM 0 HB2 ASP A 32 107.563 -2.032 -9.916 1.00 0.00 H new ATOM 0 HB3 ASP A 32 107.527 -0.633 -8.861 1.00 0.00 H new ATOM 551 N ASP A 33 107.537 2.062 -10.282 1.00 0.00 N ATOM 552 CA ASP A 33 107.735 3.413 -9.766 1.00 0.00 C ATOM 553 C ASP A 33 107.995 3.395 -8.262 1.00 0.00 C ATOM 554 O ASP A 33 108.607 4.314 -7.717 1.00 0.00 O ATOM 555 CB ASP A 33 106.512 4.281 -10.072 1.00 0.00 C ATOM 556 CG ASP A 33 106.715 5.728 -9.665 1.00 0.00 C ATOM 557 OD1 ASP A 33 107.567 6.404 -10.276 1.00 0.00 O ATOM 558 OD2 ASP A 33 106.018 6.184 -8.734 1.00 0.00 O ATOM 0 H ASP A 33 106.593 1.874 -10.618 1.00 0.00 H new ATOM 0 HA ASP A 33 108.609 3.837 -10.260 1.00 0.00 H new ATOM 0 HB2 ASP A 33 106.294 4.233 -11.139 1.00 0.00 H new ATOM 0 HB3 ASP A 33 105.644 3.878 -9.551 1.00 0.00 H new ATOM 563 N GLN A 34 107.521 2.347 -7.593 1.00 0.00 N ATOM 564 CA GLN A 34 107.700 2.213 -6.150 1.00 0.00 C ATOM 565 C GLN A 34 109.174 2.289 -5.765 1.00 0.00 C ATOM 566 O GLN A 34 109.548 3.011 -4.839 1.00 0.00 O ATOM 567 CB GLN A 34 107.102 0.892 -5.663 1.00 0.00 C ATOM 568 CG GLN A 34 106.837 0.860 -4.168 1.00 0.00 C ATOM 569 CD GLN A 34 105.943 -0.295 -3.759 1.00 0.00 C ATOM 570 OE1 GLN A 34 104.731 -0.137 -3.614 1.00 0.00 O ATOM 571 NE2 GLN A 34 106.540 -1.466 -3.570 1.00 0.00 N ATOM 0 H GLN A 34 107.010 1.578 -8.027 1.00 0.00 H new ATOM 0 HA GLN A 34 107.180 3.042 -5.671 1.00 0.00 H new ATOM 0 HB2 GLN A 34 106.168 0.708 -6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 34 107.780 0.079 -5.921 1.00 0.00 H new ATOM 0 HG2 GLN A 34 107.786 0.787 -3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 34 106.373 1.799 -3.865 1.00 0.00 H new ATOM 0 HE21 GLN A 34 107.548 -1.552 -3.701 1.00 0.00 H new ATOM 0 HE22 GLN A 34 105.991 -2.280 -3.293 1.00 0.00 H new ATOM 580 N GLU A 35 110.011 1.537 -6.474 1.00 0.00 N ATOM 581 CA GLU A 35 111.443 1.519 -6.198 1.00 0.00 C ATOM 582 C GLU A 35 112.044 2.917 -6.316 1.00 0.00 C ATOM 583 O GLU A 35 112.992 3.257 -5.608 1.00 0.00 O ATOM 584 CB GLU A 35 112.159 0.557 -7.152 1.00 0.00 C ATOM 585 CG GLU A 35 112.227 1.052 -8.589 1.00 0.00 C ATOM 586 CD GLU A 35 111.949 -0.043 -9.599 1.00 0.00 C ATOM 587 OE1 GLU A 35 111.241 -1.011 -9.247 1.00 0.00 O ATOM 588 OE2 GLU A 35 112.440 0.065 -10.742 1.00 0.00 O ATOM 0 H GLU A 35 109.722 0.933 -7.243 1.00 0.00 H new ATOM 0 HA GLU A 35 111.582 1.173 -5.174 1.00 0.00 H new ATOM 0 HB2 GLU A 35 113.172 0.387 -6.788 1.00 0.00 H new ATOM 0 HB3 GLU A 35 111.648 -0.406 -7.133 1.00 0.00 H new ATOM 0 HG2 GLU A 35 111.506 1.858 -8.726 1.00 0.00 H new ATOM 0 HG3 GLU A 35 113.215 1.472 -8.778 1.00 0.00 H new ATOM 595 N LEU A 36 111.487 3.724 -7.215 1.00 0.00 N ATOM 596 CA LEU A 36 111.971 5.084 -7.422 1.00 0.00 C ATOM 597 C LEU A 36 111.673 5.960 -6.209 1.00 0.00 C ATOM 598 O LEU A 36 112.569 6.592 -5.651 1.00 0.00 O ATOM 599 CB LEU A 36 111.334 5.690 -8.674 1.00 0.00 C ATOM 600 CG LEU A 36 111.943 5.230 -9.999 1.00 0.00 C ATOM 601 CD1 LEU A 36 110.874 5.151 -11.079 1.00 0.00 C ATOM 602 CD2 LEU A 36 113.064 6.166 -10.422 1.00 0.00 C ATOM 0 H LEU A 36 110.702 3.460 -7.810 1.00 0.00 H new ATOM 0 HA LEU A 36 113.052 5.041 -7.558 1.00 0.00 H new ATOM 0 HB2 LEU A 36 110.272 5.447 -8.676 1.00 0.00 H new ATOM 0 HB3 LEU A 36 111.412 6.776 -8.613 1.00 0.00 H new ATOM 0 HG LEU A 36 112.362 4.234 -9.859 1.00 0.00 H new ATOM 0 HD11 LEU A 36 111.326 4.822 -12.015 1.00 0.00 H new ATOM 0 HD12 LEU A 36 110.105 4.440 -10.778 1.00 0.00 H new ATOM 0 HD13 LEU A 36 110.425 6.134 -11.219 1.00 0.00 H new ATOM 0 HD21 LEU A 36 113.486 5.824 -11.367 1.00 0.00 H new ATOM 0 HD22 LEU A 36 112.669 7.174 -10.545 1.00 0.00 H new ATOM 0 HD23 LEU A 36 113.841 6.171 -9.658 1.00 0.00 H new ATOM 614 N ILE A 37 110.406 5.993 -5.808 1.00 0.00 N ATOM 615 CA ILE A 37 109.989 6.792 -4.660 1.00 0.00 C ATOM 616 C ILE A 37 110.600 6.259 -3.366 1.00 0.00 C ATOM 617 O ILE A 37 110.835 7.013 -2.423 1.00 0.00 O ATOM 618 CB ILE A 37 108.453 6.819 -4.524 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.033 7.750 -3.385 1.00 0.00 C ATOM 620 CG2 ILE A 37 107.915 5.414 -4.292 1.00 0.00 C ATOM 621 CD1 ILE A 37 106.604 8.237 -3.496 1.00 0.00 C ATOM 0 H ILE A 37 109.651 5.477 -6.260 1.00 0.00 H new ATOM 0 HA ILE A 37 110.347 7.807 -4.832 1.00 0.00 H new ATOM 0 HB ILE A 37 108.030 7.200 -5.453 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.158 7.229 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 37 108.701 8.611 -3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 37 106.830 5.451 -4.198 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.185 4.777 -5.134 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.345 5.006 -3.377 1.00 0.00 H new ATOM 0 HD11 ILE A 37 106.376 8.892 -2.655 1.00 0.00 H new ATOM 0 HD12 ILE A 37 106.478 8.787 -4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 37 105.927 7.383 -3.484 1.00 0.00 H new ATOM 633 N ASN A 38 110.854 4.953 -3.331 1.00 0.00 N ATOM 634 CA ASN A 38 111.434 4.320 -2.154 1.00 0.00 C ATOM 635 C ASN A 38 112.926 4.622 -2.051 1.00 0.00 C ATOM 636 O ASN A 38 113.408 5.081 -1.016 1.00 0.00 O ATOM 637 CB ASN A 38 111.210 2.808 -2.201 1.00 0.00 C ATOM 638 CG ASN A 38 109.927 2.392 -1.508 1.00 0.00 C ATOM 639 OD1 ASN A 38 109.272 3.200 -0.853 1.00 0.00 O ATOM 640 ND2 ASN A 38 109.563 1.122 -1.653 1.00 0.00 N ATOM 0 H ASN A 38 110.667 4.315 -4.104 1.00 0.00 H new ATOM 0 HA ASN A 38 110.939 4.727 -1.273 1.00 0.00 H new ATOM 0 HB2 ASN A 38 111.181 2.480 -3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 38 112.054 2.304 -1.730 1.00 0.00 H new ATOM 0 HD21 ASN A 38 108.709 0.783 -1.211 1.00 0.00 H new ATOM 0 HD22 ASN A 38 110.138 0.487 -2.206 1.00 0.00 H new ATOM 647 N MET A 39 113.654 4.358 -3.133 1.00 0.00 N ATOM 648 CA MET A 39 115.092 4.599 -3.165 1.00 0.00 C ATOM 649 C MET A 39 115.407 6.068 -2.902 1.00 0.00 C ATOM 650 O MET A 39 116.232 6.393 -2.047 1.00 0.00 O ATOM 651 CB MET A 39 115.670 4.178 -4.518 1.00 0.00 C ATOM 652 CG MET A 39 116.098 2.720 -4.568 1.00 0.00 C ATOM 653 SD MET A 39 115.534 1.878 -6.060 1.00 0.00 S ATOM 654 CE MET A 39 115.928 3.100 -7.308 1.00 0.00 C ATOM 0 H MET A 39 113.271 3.977 -3.998 1.00 0.00 H new ATOM 0 HA MET A 39 115.551 4.002 -2.377 1.00 0.00 H new ATOM 0 HB2 MET A 39 114.925 4.356 -5.294 1.00 0.00 H new ATOM 0 HB3 MET A 39 116.529 4.808 -4.749 1.00 0.00 H new ATOM 0 HG2 MET A 39 117.185 2.663 -4.513 1.00 0.00 H new ATOM 0 HG3 MET A 39 115.707 2.201 -3.693 1.00 0.00 H new ATOM 0 HE1 MET A 39 115.041 3.307 -7.907 1.00 0.00 H new ATOM 0 HE2 MET A 39 116.263 4.018 -6.825 1.00 0.00 H new ATOM 0 HE3 MET A 39 116.720 2.719 -7.953 1.00 0.00 H new ATOM 664 N TYR A 40 114.745 6.952 -3.641 1.00 0.00 N ATOM 665 CA TYR A 40 114.956 8.388 -3.486 1.00 0.00 C ATOM 666 C TYR A 40 114.623 8.838 -2.066 1.00 0.00 C ATOM 667 O TYR A 40 115.256 9.745 -1.527 1.00 0.00 O ATOM 668 CB TYR A 40 114.106 9.161 -4.496 1.00 0.00 C ATOM 669 CG TYR A 40 114.861 10.258 -5.211 1.00 0.00 C ATOM 670 CD1 TYR A 40 115.726 11.097 -4.519 1.00 0.00 C ATOM 671 CD2 TYR A 40 114.712 10.453 -6.578 1.00 0.00 C ATOM 672 CE1 TYR A 40 116.419 12.102 -5.168 1.00 0.00 C ATOM 673 CE2 TYR A 40 115.402 11.454 -7.235 1.00 0.00 C ATOM 674 CZ TYR A 40 116.254 12.275 -6.526 1.00 0.00 C ATOM 675 OH TYR A 40 116.942 13.273 -7.177 1.00 0.00 O ATOM 0 H TYR A 40 114.059 6.701 -4.352 1.00 0.00 H new ATOM 0 HA TYR A 40 116.009 8.599 -3.674 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.711 8.463 -5.234 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.251 9.597 -3.980 1.00 0.00 H new ATOM 0 HD1 TYR A 40 115.859 10.962 -3.456 1.00 0.00 H new ATOM 0 HD2 TYR A 40 114.046 9.812 -7.137 1.00 0.00 H new ATOM 0 HE1 TYR A 40 117.085 12.747 -4.615 1.00 0.00 H new ATOM 0 HE2 TYR A 40 115.275 11.593 -8.298 1.00 0.00 H new ATOM 0 HH TYR A 40 116.714 13.259 -8.130 1.00 0.00 H new ATOM 685 N ARG A 41 113.624 8.198 -1.467 1.00 0.00 N ATOM 686 CA ARG A 41 113.207 8.533 -0.110 1.00 0.00 C ATOM 687 C ARG A 41 114.215 8.019 0.913 1.00 0.00 C ATOM 688 O ARG A 41 114.569 8.723 1.856 1.00 0.00 O ATOM 689 CB ARG A 41 111.824 7.946 0.180 1.00 0.00 C ATOM 690 CG ARG A 41 110.678 8.862 -0.219 1.00 0.00 C ATOM 691 CD ARG A 41 109.338 8.323 0.256 1.00 0.00 C ATOM 692 NE ARG A 41 108.632 9.283 1.102 1.00 0.00 N ATOM 693 CZ ARG A 41 107.328 9.225 1.363 1.00 0.00 C ATOM 694 NH1 ARG A 41 106.585 8.254 0.846 1.00 0.00 N ATOM 695 NH2 ARG A 41 106.766 10.137 2.143 1.00 0.00 N ATOM 0 H ARG A 41 113.089 7.445 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 41 113.158 9.619 -0.030 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.722 6.999 -0.350 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.748 7.726 1.245 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.841 9.854 0.202 1.00 0.00 H new ATOM 0 HG3 ARG A 41 110.662 8.974 -1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 41 108.720 8.077 -0.607 1.00 0.00 H new ATOM 0 HD3 ARG A 41 109.495 7.398 0.810 1.00 0.00 H new ATOM 0 HE ARG A 41 109.171 10.043 1.517 1.00 0.00 H new ATOM 0 HH11 ARG A 41 107.013 7.549 0.246 1.00 0.00 H new ATOM 0 HH12 ARG A 41 105.586 8.213 1.049 1.00 0.00 H new ATOM 0 HH21 ARG A 41 107.333 10.884 2.544 1.00 0.00 H new ATOM 0 HH22 ARG A 41 105.767 10.092 2.342 1.00 0.00 H new ATOM 709 N ALA A 42 114.671 6.786 0.717 1.00 0.00 N ATOM 710 CA ALA A 42 115.638 6.177 1.622 1.00 0.00 C ATOM 711 C ALA A 42 117.006 6.840 1.492 1.00 0.00 C ATOM 712 O ALA A 42 117.634 7.192 2.490 1.00 0.00 O ATOM 713 CB ALA A 42 115.746 4.684 1.353 1.00 0.00 C ATOM 0 H ALA A 42 114.386 6.190 -0.060 1.00 0.00 H new ATOM 0 HA ALA A 42 115.286 6.327 2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 42 116.472 4.243 2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.773 4.216 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 42 116.070 4.522 0.325 1.00 0.00 H new ATOM 719 N ALA A 43 117.462 7.005 0.255 1.00 0.00 N ATOM 720 CA ALA A 43 118.756 7.625 -0.006 1.00 0.00 C ATOM 721 C ALA A 43 118.809 9.044 0.551 1.00 0.00 C ATOM 722 O ALA A 43 119.776 9.426 1.209 1.00 0.00 O ATOM 723 CB ALA A 43 119.045 7.631 -1.500 1.00 0.00 C ATOM 0 H ALA A 43 116.955 6.718 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 43 119.522 7.037 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 43 120.014 8.097 -1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 43 119.059 6.607 -1.872 1.00 0.00 H new ATOM 0 HB3 ALA A 43 118.269 8.194 -2.018 1.00 0.00 H new ATOM 729 N ASP A 44 117.764 9.819 0.282 1.00 0.00 N ATOM 730 CA ASP A 44 117.694 11.197 0.756 1.00 0.00 C ATOM 731 C ASP A 44 117.735 11.251 2.279 1.00 0.00 C ATOM 732 O ASP A 44 118.484 12.035 2.862 1.00 0.00 O ATOM 733 CB ASP A 44 116.418 11.870 0.245 1.00 0.00 C ATOM 734 CG ASP A 44 116.408 13.363 0.504 1.00 0.00 C ATOM 735 OD1 ASP A 44 117.160 13.816 1.394 1.00 0.00 O ATOM 736 OD2 ASP A 44 115.649 14.079 -0.180 1.00 0.00 O ATOM 0 H ASP A 44 116.955 9.517 -0.261 1.00 0.00 H new ATOM 0 HA ASP A 44 118.560 11.733 0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 44 116.319 11.689 -0.825 1.00 0.00 H new ATOM 0 HB3 ASP A 44 115.553 11.415 0.727 1.00 0.00 H new ATOM 741 N HIS A 45 116.926 10.412 2.919 1.00 0.00 N ATOM 742 CA HIS A 45 116.870 10.366 4.375 1.00 0.00 C ATOM 743 C HIS A 45 118.185 9.853 4.955 1.00 0.00 C ATOM 744 O HIS A 45 118.633 10.313 6.005 1.00 0.00 O ATOM 745 CB HIS A 45 115.715 9.475 4.834 1.00 0.00 C ATOM 746 CG HIS A 45 115.186 9.831 6.189 1.00 0.00 C ATOM 747 ND1 HIS A 45 113.959 9.408 6.655 1.00 0.00 N ATOM 748 CD2 HIS A 45 115.727 10.575 7.184 1.00 0.00 C ATOM 749 CE1 HIS A 45 113.767 9.877 7.874 1.00 0.00 C ATOM 750 NE2 HIS A 45 114.825 10.588 8.219 1.00 0.00 N ATOM 0 H HIS A 45 116.301 9.755 2.452 1.00 0.00 H new ATOM 0 HA HIS A 45 116.704 11.380 4.739 1.00 0.00 H new ATOM 0 HB2 HIS A 45 114.905 9.542 4.108 1.00 0.00 H new ATOM 0 HB3 HIS A 45 116.049 8.438 4.845 1.00 0.00 H new ATOM 0 HD2 HIS A 45 116.689 11.066 7.166 1.00 0.00 H new ATOM 0 HE1 HIS A 45 112.893 9.708 8.485 1.00 0.00 H new ATOM 0 HE2 HIS A 45 114.952 11.069 9.110 1.00 0.00 H new ATOM 759 N ARG A 46 118.797 8.898 4.264 1.00 0.00 N ATOM 760 CA ARG A 46 120.060 8.322 4.710 1.00 0.00 C ATOM 761 C ARG A 46 121.191 9.340 4.603 1.00 0.00 C ATOM 762 O ARG A 46 122.001 9.483 5.519 1.00 0.00 O ATOM 763 CB ARG A 46 120.397 7.078 3.886 1.00 0.00 C ATOM 764 CG ARG A 46 121.279 6.080 4.622 1.00 0.00 C ATOM 765 CD ARG A 46 120.490 4.861 5.076 1.00 0.00 C ATOM 766 NE ARG A 46 120.294 4.844 6.524 1.00 0.00 N ATOM 767 CZ ARG A 46 119.350 5.541 7.153 1.00 0.00 C ATOM 768 NH1 ARG A 46 118.517 6.315 6.467 1.00 0.00 N ATOM 769 NH2 ARG A 46 119.241 5.467 8.472 1.00 0.00 N ATOM 0 H ARG A 46 118.439 8.506 3.393 1.00 0.00 H new ATOM 0 HA ARG A 46 119.951 8.037 5.756 1.00 0.00 H new ATOM 0 HB2 ARG A 46 119.470 6.584 3.593 1.00 0.00 H new ATOM 0 HB3 ARG A 46 120.898 7.385 2.968 1.00 0.00 H new ATOM 0 HG2 ARG A 46 122.094 5.764 3.970 1.00 0.00 H new ATOM 0 HG3 ARG A 46 121.732 6.564 5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 46 119.520 4.851 4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 46 121.014 3.955 4.770 1.00 0.00 H new ATOM 0 HE ARG A 46 120.917 4.264 7.086 1.00 0.00 H new ATOM 0 HH11 ARG A 46 118.598 6.378 5.452 1.00 0.00 H new ATOM 0 HH12 ARG A 46 117.796 6.846 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 46 119.880 4.876 9.004 1.00 0.00 H new ATOM 0 HH22 ARG A 46 118.518 6.001 8.955 1.00 0.00 H new ATOM 783 N ARG A 47 121.240 10.044 3.478 1.00 0.00 N ATOM 784 CA ARG A 47 122.273 11.050 3.249 1.00 0.00 C ATOM 785 C ARG A 47 122.213 12.142 4.311 1.00 0.00 C ATOM 786 O ARG A 47 123.186 12.380 5.029 1.00 0.00 O ATOM 787 CB ARG A 47 122.117 11.665 1.858 1.00 0.00 C ATOM 788 CG ARG A 47 123.319 12.484 1.416 1.00 0.00 C ATOM 789 CD ARG A 47 124.295 11.646 0.605 1.00 0.00 C ATOM 790 NE ARG A 47 125.234 12.474 -0.146 1.00 0.00 N ATOM 791 CZ ARG A 47 124.920 13.125 -1.263 1.00 0.00 C ATOM 792 NH1 ARG A 47 123.693 13.046 -1.763 1.00 0.00 N ATOM 793 NH2 ARG A 47 125.836 13.856 -1.884 1.00 0.00 N ATOM 0 H ARG A 47 120.577 9.938 2.710 1.00 0.00 H new ATOM 0 HA ARG A 47 123.244 10.559 3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.945 10.868 1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 47 121.231 12.300 1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 47 122.983 13.333 0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 47 123.826 12.890 2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 47 124.848 10.986 1.273 1.00 0.00 H new ATOM 0 HD3 ARG A 47 123.740 11.010 -0.085 1.00 0.00 H new ATOM 0 HE ARG A 47 126.187 12.558 0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 47 122.985 12.484 -1.291 1.00 0.00 H new ATOM 0 HH12 ARG A 47 123.458 13.547 -2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 47 126.781 13.919 -1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 47 125.595 14.355 -2.740 1.00 0.00 H new ATOM 807 N ALA A 48 121.066 12.806 4.406 1.00 0.00 N ATOM 808 CA ALA A 48 120.879 13.877 5.381 1.00 0.00 C ATOM 809 C ALA A 48 121.126 13.376 6.801 1.00 0.00 C ATOM 810 O ALA A 48 121.639 14.108 7.646 1.00 0.00 O ATOM 811 CB ALA A 48 119.479 14.461 5.261 1.00 0.00 C ATOM 0 H ALA A 48 120.251 12.622 3.820 1.00 0.00 H new ATOM 0 HA ALA A 48 121.607 14.660 5.168 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.353 15.258 5.994 1.00 0.00 H new ATOM 0 HB2 ALA A 48 119.338 14.864 4.258 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.742 13.680 5.445 1.00 0.00 H new ATOM 817 N GLU A 49 120.755 12.126 7.054 1.00 0.00 N ATOM 818 CA GLU A 49 120.938 11.527 8.372 1.00 0.00 C ATOM 819 C GLU A 49 122.408 11.214 8.628 1.00 0.00 C ATOM 820 O GLU A 49 122.877 11.274 9.765 1.00 0.00 O ATOM 821 CB GLU A 49 120.104 10.250 8.495 1.00 0.00 C ATOM 822 CG GLU A 49 118.646 10.505 8.841 1.00 0.00 C ATOM 823 CD GLU A 49 118.373 10.399 10.329 1.00 0.00 C ATOM 824 OE1 GLU A 49 119.015 9.557 10.990 1.00 0.00 O ATOM 825 OE2 GLU A 49 117.520 11.160 10.832 1.00 0.00 O ATOM 0 H GLU A 49 120.326 11.508 6.365 1.00 0.00 H new ATOM 0 HA GLU A 49 120.603 12.246 9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 49 120.155 9.701 7.555 1.00 0.00 H new ATOM 0 HB3 GLU A 49 120.544 9.611 9.261 1.00 0.00 H new ATOM 0 HG2 GLU A 49 118.362 11.498 8.493 1.00 0.00 H new ATOM 0 HG3 GLU A 49 118.019 9.790 8.308 1.00 0.00 H new ATOM 832 N LEU A 50 123.130 10.881 7.565 1.00 0.00 N ATOM 833 CA LEU A 50 124.549 10.560 7.672 1.00 0.00 C ATOM 834 C LEU A 50 125.380 11.822 7.877 1.00 0.00 C ATOM 835 O LEU A 50 126.388 11.806 8.583 1.00 0.00 O ATOM 836 CB LEU A 50 125.022 9.820 6.419 1.00 0.00 C ATOM 837 CG LEU A 50 126.475 9.344 6.459 1.00 0.00 C ATOM 838 CD1 LEU A 50 126.602 8.087 7.307 1.00 0.00 C ATOM 839 CD2 LEU A 50 126.989 9.092 5.050 1.00 0.00 C ATOM 0 H LEU A 50 122.756 10.826 6.618 1.00 0.00 H new ATOM 0 HA LEU A 50 124.685 9.914 8.540 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.377 8.956 6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 50 124.894 10.476 5.558 1.00 0.00 H new ATOM 0 HG LEU A 50 127.083 10.126 6.913 1.00 0.00 H new ATOM 0 HD11 LEU A 50 127.643 7.763 7.324 1.00 0.00 H new ATOM 0 HD12 LEU A 50 126.271 8.299 8.324 1.00 0.00 H new ATOM 0 HD13 LEU A 50 125.983 7.297 6.882 1.00 0.00 H new ATOM 0 HD21 LEU A 50 128.024 8.754 5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.378 8.327 4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 50 126.934 10.015 4.472 1.00 0.00 H new ATOM 851 N VAL A 51 124.951 12.914 7.252 1.00 0.00 N ATOM 852 CA VAL A 51 125.655 14.185 7.364 1.00 0.00 C ATOM 853 C VAL A 51 125.255 14.934 8.633 1.00 0.00 C ATOM 854 O VAL A 51 125.991 15.794 9.116 1.00 0.00 O ATOM 855 CB VAL A 51 125.385 15.088 6.146 1.00 0.00 C ATOM 856 CG1 VAL A 51 126.281 16.316 6.181 1.00 0.00 C ATOM 857 CG2 VAL A 51 125.581 14.311 4.851 1.00 0.00 C ATOM 0 H VAL A 51 124.119 12.943 6.663 1.00 0.00 H new ATOM 0 HA VAL A 51 126.718 13.949 7.406 1.00 0.00 H new ATOM 0 HB VAL A 51 124.349 15.423 6.188 1.00 0.00 H new ATOM 0 HG11 VAL A 51 126.075 16.941 5.312 1.00 0.00 H new ATOM 0 HG12 VAL A 51 126.085 16.883 7.091 1.00 0.00 H new ATOM 0 HG13 VAL A 51 127.326 16.005 6.165 1.00 0.00 H new ATOM 0 HG21 VAL A 51 125.386 14.965 4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 51 126.606 13.944 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 51 124.892 13.467 4.825 1.00 0.00 H new