USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 11 THR OG1 : rot 73:sc= -0.549! USER MOD Single : A 13 GLN : amide:sc= -1.75! C(o=-1.7!,f=-2.6!) USER MOD Single : A 15 ASN : amide:sc= -10.4! C(o=-10!,f=-17!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -4.27! C(o=-4.3!,f=-6.9!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 146:sc= -0.202 (180deg=-2.54!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.088 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.482 K(o=-0.48,f=-1.5) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.608 USER MOD Single : A 71 MET CE :methyl -139:sc= -3.21! (180deg=-3.71!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.77! C(o=-7.8!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -20.1! C(o=-20!,f=-28!) USER MOD Single : A 80 THR OG1 : rot 84:sc= -2.75! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -6.38! C(o=-7.6!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.281 -1.819 -3.345 1.00 0.00 N ATOM 134 CA THR A 11 0.789 -2.218 -2.446 1.00 0.00 C ATOM 135 C THR A 11 2.069 -1.496 -2.822 1.00 0.00 C ATOM 136 O THR A 11 2.033 -0.472 -3.500 1.00 0.00 O ATOM 137 CB THR A 11 1.000 -3.732 -2.487 1.00 0.00 C ATOM 138 OG1 THR A 11 2.249 -4.087 -1.921 1.00 0.00 O ATOM 139 CG2 THR A 11 0.955 -4.305 -3.886 1.00 0.00 C ATOM 0 HA THR A 11 0.509 -1.945 -1.428 1.00 0.00 H new ATOM 0 HB THR A 11 0.174 -4.149 -1.910 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.209 -3.981 -0.948 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.112 -5.383 -3.843 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.017 -4.097 -4.333 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.738 -3.848 -4.492 1.00 0.00 H new ATOM 147 N LEU A 12 3.193 -2.027 -2.375 1.00 0.00 N ATOM 148 CA LEU A 12 4.482 -1.423 -2.656 1.00 0.00 C ATOM 149 C LEU A 12 5.084 -1.964 -3.938 1.00 0.00 C ATOM 150 O LEU A 12 5.187 -3.176 -4.132 1.00 0.00 O ATOM 151 CB LEU A 12 5.418 -1.646 -1.486 1.00 0.00 C ATOM 152 CG LEU A 12 5.229 -0.654 -0.343 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.814 -0.738 0.207 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.247 -0.923 0.748 1.00 0.00 C ATOM 0 H LEU A 12 3.238 -2.878 -1.814 1.00 0.00 H new ATOM 0 HA LEU A 12 4.335 -0.352 -2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.272 -2.657 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.447 -1.585 -1.840 1.00 0.00 H new ATOM 0 HG LEU A 12 5.384 0.356 -0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.697 -0.023 1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.102 -0.506 -0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.627 -1.746 0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.106 -0.211 1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.115 -1.937 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.253 -0.815 0.342 1.00 0.00 H new ATOM 166 N GLN A 13 5.479 -1.050 -4.814 1.00 0.00 N ATOM 167 CA GLN A 13 6.070 -1.428 -6.083 1.00 0.00 C ATOM 168 C GLN A 13 7.570 -1.399 -6.002 1.00 0.00 C ATOM 169 O GLN A 13 8.251 -0.842 -6.863 1.00 0.00 O ATOM 170 CB GLN A 13 5.601 -0.508 -7.177 1.00 0.00 C ATOM 171 CG GLN A 13 4.112 -0.609 -7.427 1.00 0.00 C ATOM 172 CD GLN A 13 3.764 -0.720 -8.899 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.505 -0.249 -9.762 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.632 -1.348 -9.193 1.00 0.00 N ATOM 0 H GLN A 13 5.400 -0.044 -4.666 1.00 0.00 H new ATOM 0 HA GLN A 13 5.752 -2.445 -6.313 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.852 0.520 -6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.136 -0.742 -8.097 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.719 -1.478 -6.900 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.619 0.268 -7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.048 -1.723 -8.446 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.346 -1.455 -10.166 1.00 0.00 H new ATOM 183 N GLU A 14 8.053 -1.994 -4.940 1.00 0.00 N ATOM 184 CA GLU A 14 9.483 -2.065 -4.657 1.00 0.00 C ATOM 185 C GLU A 14 10.280 -1.378 -5.743 1.00 0.00 C ATOM 186 O GLU A 14 10.253 -1.771 -6.908 1.00 0.00 O ATOM 187 CB GLU A 14 9.959 -3.503 -4.498 1.00 0.00 C ATOM 188 CG GLU A 14 10.661 -3.766 -3.173 1.00 0.00 C ATOM 189 CD GLU A 14 9.700 -4.184 -2.077 1.00 0.00 C ATOM 190 OE1 GLU A 14 8.477 -4.186 -2.329 1.00 0.00 O ATOM 191 OE2 GLU A 14 10.170 -4.509 -0.965 1.00 0.00 O ATOM 0 H GLU A 14 7.470 -2.448 -4.237 1.00 0.00 H new ATOM 0 HA GLU A 14 9.647 -1.548 -3.711 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.103 -4.173 -4.586 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.639 -3.745 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.410 -4.546 -3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.192 -2.866 -2.862 1.00 0.00 H new ATOM 198 N ASN A 15 10.967 -0.338 -5.339 1.00 0.00 N ATOM 199 CA ASN A 15 11.766 0.463 -6.238 1.00 0.00 C ATOM 200 C ASN A 15 12.775 -0.368 -7.013 1.00 0.00 C ATOM 201 O ASN A 15 13.838 -0.712 -6.497 1.00 0.00 O ATOM 202 CB ASN A 15 12.478 1.555 -5.461 1.00 0.00 C ATOM 203 CG ASN A 15 12.360 2.904 -6.131 1.00 0.00 C ATOM 204 OD1 ASN A 15 13.252 3.332 -6.860 1.00 0.00 O ATOM 205 ND2 ASN A 15 11.249 3.575 -5.884 1.00 0.00 N ATOM 0 H ASN A 15 10.989 -0.020 -4.370 1.00 0.00 H new ATOM 0 HA ASN A 15 11.089 0.908 -6.967 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.061 1.613 -4.455 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.531 1.295 -5.355 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.102 4.492 -6.306 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.538 3.176 -5.271 1.00 0.00 H new ATOM 212 N PRO A 16 12.475 -0.665 -8.288 1.00 0.00 N ATOM 213 CA PRO A 16 13.387 -1.414 -9.144 1.00 0.00 C ATOM 214 C PRO A 16 14.553 -0.534 -9.556 1.00 0.00 C ATOM 215 O PRO A 16 15.384 -0.904 -10.386 1.00 0.00 O ATOM 216 CB PRO A 16 12.525 -1.783 -10.348 1.00 0.00 C ATOM 217 CG PRO A 16 11.495 -0.707 -10.419 1.00 0.00 C ATOM 218 CD PRO A 16 11.252 -0.254 -9.001 1.00 0.00 C ATOM 0 HA PRO A 16 13.820 -2.288 -8.658 1.00 0.00 H new ATOM 0 HB2 PRO A 16 13.118 -1.825 -11.262 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.066 -2.763 -10.221 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.841 0.121 -11.037 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.575 -1.079 -10.871 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.099 0.824 -8.946 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.364 -0.724 -8.577 1.00 0.00 H new ATOM 226 N PHE A 17 14.587 0.643 -8.947 1.00 0.00 N ATOM 227 CA PHE A 17 15.617 1.637 -9.192 1.00 0.00 C ATOM 228 C PHE A 17 16.623 1.639 -8.052 1.00 0.00 C ATOM 229 O PHE A 17 17.813 1.383 -8.245 1.00 0.00 O ATOM 230 CB PHE A 17 14.968 3.018 -9.304 1.00 0.00 C ATOM 231 CG PHE A 17 15.859 4.058 -9.915 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.974 3.692 -10.648 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.574 5.405 -9.759 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.790 4.651 -11.218 1.00 0.00 C ATOM 235 CE2 PHE A 17 16.386 6.368 -10.323 1.00 0.00 C ATOM 236 CZ PHE A 17 17.496 5.991 -11.056 1.00 0.00 C ATOM 0 H PHE A 17 13.891 0.936 -8.261 1.00 0.00 H new ATOM 0 HA PHE A 17 16.135 1.396 -10.120 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.060 2.935 -9.901 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.667 3.349 -8.310 1.00 0.00 H new ATOM 0 HD1 PHE A 17 17.209 2.646 -10.776 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.707 5.705 -9.190 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.657 4.353 -11.789 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.155 7.415 -10.192 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.132 6.742 -11.501 1.00 0.00 H new ATOM 246 N PHE A 18 16.122 1.929 -6.860 1.00 0.00 N ATOM 247 CA PHE A 18 16.943 1.972 -5.661 1.00 0.00 C ATOM 248 C PHE A 18 17.127 0.573 -5.092 1.00 0.00 C ATOM 249 O PHE A 18 17.725 0.389 -4.033 1.00 0.00 O ATOM 250 CB PHE A 18 16.276 2.873 -4.628 1.00 0.00 C ATOM 251 CG PHE A 18 15.652 4.094 -5.239 1.00 0.00 C ATOM 252 CD1 PHE A 18 16.358 4.842 -6.160 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.367 4.490 -4.902 1.00 0.00 C ATOM 254 CE1 PHE A 18 15.802 5.967 -6.737 1.00 0.00 C ATOM 255 CE2 PHE A 18 13.803 5.615 -5.475 1.00 0.00 C ATOM 256 CZ PHE A 18 14.523 6.354 -6.394 1.00 0.00 C ATOM 0 H PHE A 18 15.137 2.140 -6.698 1.00 0.00 H new ATOM 0 HA PHE A 18 17.925 2.371 -5.914 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.511 2.306 -4.098 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.015 3.180 -3.888 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.359 4.543 -6.433 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.801 3.914 -4.185 1.00 0.00 H new ATOM 0 HE1 PHE A 18 16.367 6.542 -7.455 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.801 5.915 -5.205 1.00 0.00 H new ATOM 0 HZ PHE A 18 14.085 7.233 -6.843 1.00 0.00 H new ATOM 266 N SER A 19 16.595 -0.410 -5.806 1.00 0.00 N ATOM 267 CA SER A 19 16.682 -1.798 -5.382 1.00 0.00 C ATOM 268 C SER A 19 18.126 -2.286 -5.355 1.00 0.00 C ATOM 269 O SER A 19 18.684 -2.662 -6.386 1.00 0.00 O ATOM 270 CB SER A 19 15.854 -2.688 -6.309 1.00 0.00 C ATOM 271 OG SER A 19 16.135 -4.059 -6.085 1.00 0.00 O ATOM 0 H SER A 19 16.097 -0.269 -6.685 1.00 0.00 H new ATOM 0 HA SER A 19 16.284 -1.858 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.793 -2.500 -6.147 1.00 0.00 H new ATOM 0 HB3 SER A 19 16.067 -2.435 -7.347 1.00 0.00 H new ATOM 0 HG SER A 19 15.592 -4.607 -6.689 1.00 0.00 H new ATOM 277 N GLN A 20 18.718 -2.295 -4.168 1.00 0.00 N ATOM 278 CA GLN A 20 20.086 -2.756 -3.999 1.00 0.00 C ATOM 279 C GLN A 20 20.093 -4.164 -3.418 1.00 0.00 C ATOM 280 O GLN A 20 19.054 -4.671 -2.995 1.00 0.00 O ATOM 281 CB GLN A 20 20.862 -1.788 -3.093 1.00 0.00 C ATOM 282 CG GLN A 20 21.159 -2.321 -1.696 1.00 0.00 C ATOM 283 CD GLN A 20 22.647 -2.426 -1.421 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.463 -1.850 -2.139 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.007 -3.162 -0.376 1.00 0.00 N ATOM 0 H GLN A 20 18.268 -1.987 -3.306 1.00 0.00 H new ATOM 0 HA GLN A 20 20.577 -2.782 -4.972 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.805 -1.535 -3.578 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.293 -0.863 -3.001 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.701 -1.666 -0.955 1.00 0.00 H new ATOM 0 HG3 GLN A 20 20.701 -3.303 -1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.296 -3.622 0.193 1.00 0.00 H new ATOM 0 HE22 GLN A 20 23.994 -3.267 -0.142 1.00 0.00 H new ATOM 294 N PRO A 21 21.262 -4.815 -3.383 1.00 0.00 N ATOM 295 CA PRO A 21 21.391 -6.171 -2.843 1.00 0.00 C ATOM 296 C PRO A 21 20.915 -6.256 -1.396 1.00 0.00 C ATOM 297 O PRO A 21 21.720 -6.372 -0.472 1.00 0.00 O ATOM 298 CB PRO A 21 22.895 -6.463 -2.934 1.00 0.00 C ATOM 299 CG PRO A 21 23.546 -5.134 -3.130 1.00 0.00 C ATOM 300 CD PRO A 21 22.546 -4.286 -3.860 1.00 0.00 C ATOM 0 HA PRO A 21 20.780 -6.887 -3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.257 -6.948 -2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.115 -7.135 -3.764 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.813 -4.686 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.467 -5.232 -3.704 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.662 -3.229 -3.622 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.647 -4.382 -4.941 1.00 0.00 H new ATOM 308 N GLY A 22 19.600 -6.195 -1.207 1.00 0.00 N ATOM 309 CA GLY A 22 19.037 -6.263 0.130 1.00 0.00 C ATOM 310 C GLY A 22 17.981 -5.206 0.364 1.00 0.00 C ATOM 311 O GLY A 22 17.287 -5.225 1.381 1.00 0.00 O ATOM 0 H GLY A 22 18.914 -6.100 -1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.601 -7.250 0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.834 -6.145 0.864 1.00 0.00 H new ATOM 315 N ALA A 23 17.868 -4.276 -0.574 1.00 0.00 N ATOM 316 CA ALA A 23 16.899 -3.196 -0.464 1.00 0.00 C ATOM 317 C ALA A 23 16.364 -2.801 -1.819 1.00 0.00 C ATOM 318 O ALA A 23 17.033 -2.147 -2.613 1.00 0.00 O ATOM 319 CB ALA A 23 17.528 -2.016 0.244 1.00 0.00 C ATOM 0 H ALA A 23 18.436 -4.248 -1.420 1.00 0.00 H new ATOM 0 HA ALA A 23 16.051 -3.545 0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.799 -1.209 0.324 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.847 -2.318 1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.392 -1.669 -0.323 1.00 0.00 H new ATOM 325 N PRO A 24 15.139 -3.235 -2.084 1.00 0.00 N ATOM 326 CA PRO A 24 14.439 -3.003 -3.331 1.00 0.00 C ATOM 327 C PRO A 24 13.485 -1.821 -3.279 1.00 0.00 C ATOM 328 O PRO A 24 12.522 -1.750 -4.041 1.00 0.00 O ATOM 329 CB PRO A 24 13.692 -4.318 -3.483 1.00 0.00 C ATOM 330 CG PRO A 24 13.371 -4.746 -2.080 1.00 0.00 C ATOM 331 CD PRO A 24 14.330 -4.038 -1.168 1.00 0.00 C ATOM 0 HA PRO A 24 15.101 -2.745 -4.158 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.785 -4.191 -4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.303 -5.063 -3.993 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.342 -4.493 -1.827 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.468 -5.827 -1.976 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.808 -3.415 -0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.942 -4.742 -0.603 1.00 0.00 H new ATOM 339 N ILE A 25 13.788 -0.901 -2.384 1.00 0.00 N ATOM 340 CA ILE A 25 13.009 0.312 -2.184 1.00 0.00 C ATOM 341 C ILE A 25 11.585 0.186 -2.686 1.00 0.00 C ATOM 342 O ILE A 25 11.140 -0.906 -3.015 1.00 0.00 O ATOM 343 CB ILE A 25 13.727 1.522 -2.782 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.013 1.715 -2.012 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.866 2.759 -2.643 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.787 1.539 -0.533 1.00 0.00 C ATOM 0 H ILE A 25 14.595 -0.974 -1.764 1.00 0.00 H new ATOM 0 HA ILE A 25 12.928 0.469 -1.108 1.00 0.00 H new ATOM 0 HB ILE A 25 13.927 1.358 -3.841 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.759 0.999 -2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.412 2.710 -2.207 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.387 3.615 -3.072 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.923 2.607 -3.169 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.667 2.947 -1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.728 1.683 -0.002 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.059 2.272 -0.186 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.411 0.534 -0.339 1.00 0.00 H new ATOM 358 N LEU A 26 10.818 1.275 -2.642 1.00 0.00 N ATOM 359 CA LEU A 26 9.415 1.180 -3.003 1.00 0.00 C ATOM 360 C LEU A 26 8.760 2.466 -3.404 1.00 0.00 C ATOM 361 O LEU A 26 9.391 3.489 -3.666 1.00 0.00 O ATOM 362 CB LEU A 26 8.685 0.651 -1.796 1.00 0.00 C ATOM 363 CG LEU A 26 9.598 -0.107 -0.875 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.421 0.335 0.557 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.405 -1.605 -1.019 1.00 0.00 C ATOM 0 H LEU A 26 11.137 2.204 -2.368 1.00 0.00 H new ATOM 0 HA LEU A 26 9.365 0.537 -3.881 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.231 1.481 -1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.874 -0.001 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 26 10.624 0.121 -1.165 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.095 -0.232 1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.648 1.398 0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.391 0.159 0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.080 -2.126 -0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.374 -1.864 -0.776 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.622 -1.903 -2.045 1.00 0.00 H new ATOM 377 N GLN A 27 7.448 2.354 -3.428 1.00 0.00 N ATOM 378 CA GLN A 27 6.574 3.459 -3.778 1.00 0.00 C ATOM 379 C GLN A 27 5.152 2.962 -4.044 1.00 0.00 C ATOM 380 O GLN A 27 4.665 3.001 -5.174 1.00 0.00 O ATOM 381 CB GLN A 27 7.137 4.189 -4.996 1.00 0.00 C ATOM 382 CG GLN A 27 6.105 5.015 -5.747 1.00 0.00 C ATOM 383 CD GLN A 27 6.616 6.397 -6.106 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.386 7.364 -5.379 1.00 0.00 O ATOM 385 NE2 GLN A 27 7.313 6.499 -7.232 1.00 0.00 N ATOM 0 H GLN A 27 6.954 1.490 -3.204 1.00 0.00 H new ATOM 0 HA GLN A 27 6.527 4.156 -2.941 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.947 4.843 -4.674 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.570 3.458 -5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.817 4.490 -6.658 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.207 5.111 -5.137 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.480 5.672 -7.805 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.681 7.404 -7.524 1.00 0.00 H new ATOM 394 N CYS A 28 4.506 2.476 -2.983 1.00 0.00 N ATOM 395 CA CYS A 28 3.146 1.941 -3.064 1.00 0.00 C ATOM 396 C CYS A 28 2.415 2.417 -4.316 1.00 0.00 C ATOM 397 O CYS A 28 2.154 3.608 -4.476 1.00 0.00 O ATOM 398 CB CYS A 28 2.320 2.312 -1.828 1.00 0.00 C ATOM 399 SG CYS A 28 1.437 0.898 -1.089 1.00 0.00 S ATOM 0 H CYS A 28 4.909 2.442 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 28 3.251 0.857 -3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.979 2.750 -1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.596 3.079 -2.102 1.00 0.00 H new ATOM 404 N MET A 29 2.076 1.478 -5.193 1.00 0.00 N ATOM 405 CA MET A 29 1.358 1.811 -6.423 1.00 0.00 C ATOM 406 C MET A 29 0.417 0.681 -6.839 1.00 0.00 C ATOM 407 O MET A 29 0.845 -0.457 -7.031 1.00 0.00 O ATOM 408 CB MET A 29 2.345 2.112 -7.552 1.00 0.00 C ATOM 409 CG MET A 29 1.847 3.165 -8.528 1.00 0.00 C ATOM 410 SD MET A 29 1.550 2.498 -10.178 1.00 0.00 S ATOM 411 CE MET A 29 -0.014 1.662 -9.931 1.00 0.00 C ATOM 0 H MET A 29 2.284 0.486 -5.079 1.00 0.00 H new ATOM 0 HA MET A 29 0.758 2.700 -6.228 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.288 2.446 -7.120 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.552 1.191 -8.098 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.925 3.602 -8.146 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.579 3.970 -8.592 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.610 1.729 -10.841 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.167 0.614 -9.693 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.553 2.133 -9.109 1.00 0.00 H new ATOM 894 N VAL A 61 -1.446 4.750 1.282 1.00 0.00 N ATOM 895 CA VAL A 61 -0.570 5.795 1.797 1.00 0.00 C ATOM 896 C VAL A 61 0.378 5.228 2.847 1.00 0.00 C ATOM 897 O VAL A 61 0.231 5.494 4.039 1.00 0.00 O ATOM 898 CB VAL A 61 -1.379 6.951 2.419 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.448 8.132 1.463 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.776 6.480 2.797 1.00 0.00 C ATOM 0 HA VAL A 61 0.004 6.182 0.955 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.871 7.278 3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.023 8.937 1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.439 8.484 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.931 7.822 0.536 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.333 7.308 3.235 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.294 6.125 1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.703 5.669 3.522 1.00 0.00 H new ATOM 910 N ALA A 62 1.341 4.432 2.385 1.00 0.00 N ATOM 911 CA ALA A 62 2.323 3.792 3.258 1.00 0.00 C ATOM 912 C ALA A 62 2.057 4.054 4.736 1.00 0.00 C ATOM 913 O ALA A 62 2.396 5.113 5.264 1.00 0.00 O ATOM 914 CB ALA A 62 3.731 4.234 2.902 1.00 0.00 C ATOM 0 H ALA A 62 1.462 4.213 1.396 1.00 0.00 H new ATOM 0 HA ALA A 62 2.226 2.719 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.445 3.745 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.948 3.960 1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.813 5.315 3.015 1.00 0.00 H new ATOM 920 N LYS A 63 1.478 3.064 5.403 1.00 0.00 N ATOM 921 CA LYS A 63 1.196 3.154 6.824 1.00 0.00 C ATOM 922 C LYS A 63 2.465 3.498 7.577 1.00 0.00 C ATOM 923 O LYS A 63 2.442 4.194 8.592 1.00 0.00 O ATOM 924 CB LYS A 63 0.664 1.817 7.331 1.00 0.00 C ATOM 925 CG LYS A 63 0.244 1.851 8.788 1.00 0.00 C ATOM 926 CD LYS A 63 0.595 0.555 9.500 1.00 0.00 C ATOM 927 CE LYS A 63 -0.650 -0.245 9.847 1.00 0.00 C ATOM 928 NZ LYS A 63 -0.607 -1.617 9.269 1.00 0.00 N ATOM 0 H LYS A 63 1.193 2.183 4.975 1.00 0.00 H new ATOM 0 HA LYS A 63 0.450 3.931 6.988 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.189 1.519 6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.432 1.055 7.199 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.733 2.686 9.289 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.830 2.024 8.854 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.249 -0.044 8.866 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.151 0.778 10.411 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.749 -0.310 10.930 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.532 0.277 9.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.474 -2.130 9.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.538 -1.555 8.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.221 -2.125 9.642 1.00 0.00 H new ATOM 942 N SER A 64 3.575 2.994 7.057 1.00 0.00 N ATOM 943 CA SER A 64 4.881 3.223 7.649 1.00 0.00 C ATOM 944 C SER A 64 5.952 3.175 6.567 1.00 0.00 C ATOM 945 O SER A 64 6.029 2.216 5.800 1.00 0.00 O ATOM 946 CB SER A 64 5.163 2.180 8.735 1.00 0.00 C ATOM 947 OG SER A 64 4.105 2.128 9.680 1.00 0.00 O ATOM 0 H SER A 64 3.594 2.417 6.216 1.00 0.00 H new ATOM 0 HA SER A 64 4.895 4.209 8.113 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.294 1.200 8.277 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.097 2.422 9.243 1.00 0.00 H new ATOM 0 HG SER A 64 4.308 1.454 10.362 1.00 0.00 H new ATOM 953 N TYR A 65 6.753 4.228 6.487 1.00 0.00 N ATOM 954 CA TYR A 65 7.796 4.324 5.471 1.00 0.00 C ATOM 955 C TYR A 65 9.183 4.118 6.039 1.00 0.00 C ATOM 956 O TYR A 65 9.406 4.236 7.244 1.00 0.00 O ATOM 957 CB TYR A 65 7.743 5.694 4.814 1.00 0.00 C ATOM 958 CG TYR A 65 7.342 6.809 5.755 1.00 0.00 C ATOM 959 CD1 TYR A 65 8.061 7.053 6.919 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.245 7.616 5.481 1.00 0.00 C ATOM 961 CE1 TYR A 65 7.699 8.071 7.781 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.876 8.636 6.338 1.00 0.00 C ATOM 963 CZ TYR A 65 6.606 8.859 7.486 1.00 0.00 C ATOM 964 OH TYR A 65 6.242 9.872 8.342 1.00 0.00 O ATOM 0 H TYR A 65 6.702 5.031 7.114 1.00 0.00 H new ATOM 0 HA TYR A 65 7.607 3.532 4.746 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.722 5.922 4.392 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.038 5.661 3.984 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.917 6.437 7.154 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.670 7.444 4.583 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.269 8.249 8.681 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.021 9.255 6.109 1.00 0.00 H new ATOM 0 HH TYR A 65 5.452 10.332 7.988 1.00 0.00 H new ATOM 974 N ASN A 66 10.124 3.863 5.141 1.00 0.00 N ATOM 975 CA ASN A 66 11.517 3.700 5.523 1.00 0.00 C ATOM 976 C ASN A 66 12.350 4.575 4.622 1.00 0.00 C ATOM 977 O ASN A 66 13.520 4.314 4.348 1.00 0.00 O ATOM 978 CB ASN A 66 11.956 2.244 5.432 1.00 0.00 C ATOM 979 CG ASN A 66 12.271 1.640 6.786 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.634 1.962 7.788 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.261 0.755 6.818 1.00 0.00 N ATOM 0 H ASN A 66 9.946 3.765 4.141 1.00 0.00 H new ATOM 0 HA ASN A 66 11.650 3.997 6.563 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.169 1.661 4.953 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.837 2.174 4.794 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.521 0.312 7.699 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.762 0.519 5.961 1.00 0.00 H new ATOM 988 N ARG A 67 11.685 5.619 4.179 1.00 0.00 N ATOM 989 CA ARG A 67 12.250 6.621 3.286 1.00 0.00 C ATOM 990 C ARG A 67 13.753 6.485 3.175 1.00 0.00 C ATOM 991 O ARG A 67 14.508 6.948 4.031 1.00 0.00 O ATOM 992 CB ARG A 67 11.894 8.013 3.776 1.00 0.00 C ATOM 993 CG ARG A 67 12.001 8.137 5.276 1.00 0.00 C ATOM 994 CD ARG A 67 12.122 9.586 5.719 1.00 0.00 C ATOM 995 NE ARG A 67 12.850 9.714 6.979 1.00 0.00 N ATOM 996 CZ ARG A 67 12.356 9.345 8.155 1.00 0.00 C ATOM 997 NH1 ARG A 67 11.134 8.836 8.231 1.00 0.00 N ATOM 998 NH2 ARG A 67 13.082 9.487 9.256 1.00 0.00 N ATOM 0 H ARG A 67 10.714 5.804 4.432 1.00 0.00 H new ATOM 0 HA ARG A 67 11.824 6.461 2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.554 8.741 3.305 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.878 8.256 3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.123 7.688 5.741 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.869 7.577 5.625 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.632 10.160 4.946 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.126 10.015 5.830 1.00 0.00 H new ATOM 0 HE ARG A 67 13.790 10.109 6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 67 10.573 8.728 7.386 1.00 0.00 H new ATOM 0 HH12 ARG A 67 10.755 8.553 9.135 1.00 0.00 H new ATOM 0 HH21 ARG A 67 14.021 9.880 9.200 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.701 9.203 10.158 1.00 0.00 H new ATOM 1012 N VAL A 68 14.169 5.859 2.098 1.00 0.00 N ATOM 1013 CA VAL A 68 15.579 5.654 1.820 1.00 0.00 C ATOM 1014 C VAL A 68 16.074 6.718 0.865 1.00 0.00 C ATOM 1015 O VAL A 68 16.756 6.422 -0.116 1.00 0.00 O ATOM 1016 CB VAL A 68 15.843 4.265 1.205 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.198 3.171 2.045 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.338 4.205 -0.232 1.00 0.00 C ATOM 0 H VAL A 68 13.544 5.477 1.389 1.00 0.00 H new ATOM 0 HA VAL A 68 16.113 5.718 2.768 1.00 0.00 H new ATOM 0 HB VAL A 68 16.920 4.099 1.196 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.397 2.200 1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.613 3.194 3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.122 3.335 2.092 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.535 3.216 -0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.265 4.399 -0.249 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.852 4.957 -0.830 1.00 0.00 H new ATOM 1028 N THR A 69 15.703 7.958 1.152 1.00 0.00 N ATOM 1029 CA THR A 69 16.080 9.086 0.312 1.00 0.00 C ATOM 1030 C THR A 69 17.191 8.701 -0.648 1.00 0.00 C ATOM 1031 O THR A 69 18.292 8.339 -0.235 1.00 0.00 O ATOM 1032 CB THR A 69 16.520 10.285 1.141 1.00 0.00 C ATOM 1033 OG1 THR A 69 15.428 10.833 1.860 1.00 0.00 O ATOM 1034 CG2 THR A 69 17.116 11.384 0.288 1.00 0.00 C ATOM 0 H THR A 69 15.139 8.209 1.964 1.00 0.00 H new ATOM 0 HA THR A 69 15.193 9.366 -0.257 1.00 0.00 H new ATOM 0 HB THR A 69 17.281 9.913 1.828 1.00 0.00 H new ATOM 0 HG1 THR A 69 15.735 11.601 2.386 1.00 0.00 H new ATOM 0 HG21 THR A 69 17.414 12.217 0.924 1.00 0.00 H new ATOM 0 HG22 THR A 69 17.988 11.001 -0.241 1.00 0.00 H new ATOM 0 HG23 THR A 69 16.375 11.726 -0.434 1.00 0.00 H new ATOM 1042 N VAL A 70 16.885 8.776 -1.930 1.00 0.00 N ATOM 1043 CA VAL A 70 17.846 8.430 -2.959 1.00 0.00 C ATOM 1044 C VAL A 70 18.242 9.628 -3.789 1.00 0.00 C ATOM 1045 O VAL A 70 18.063 10.779 -3.392 1.00 0.00 O ATOM 1046 CB VAL A 70 17.321 7.343 -3.913 1.00 0.00 C ATOM 1047 CG1 VAL A 70 18.330 6.211 -4.024 1.00 0.00 C ATOM 1048 CG2 VAL A 70 15.962 6.815 -3.467 1.00 0.00 C ATOM 0 H VAL A 70 15.976 9.074 -2.283 1.00 0.00 H new ATOM 0 HA VAL A 70 18.714 8.049 -2.421 1.00 0.00 H new ATOM 0 HB VAL A 70 17.188 7.793 -4.897 1.00 0.00 H new ATOM 0 HG11 VAL A 70 17.947 5.448 -4.702 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.272 6.600 -4.410 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.495 5.773 -3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 70 15.623 6.049 -4.164 1.00 0.00 H new ATOM 0 HG22 VAL A 70 16.048 6.385 -2.469 1.00 0.00 H new ATOM 0 HG23 VAL A 70 15.242 7.633 -3.448 1.00 0.00 H new ATOM 1058 N MET A 71 18.809 9.317 -4.937 1.00 0.00 N ATOM 1059 CA MET A 71 19.286 10.315 -5.873 1.00 0.00 C ATOM 1060 C MET A 71 18.633 11.671 -5.668 1.00 0.00 C ATOM 1061 O MET A 71 17.446 11.769 -5.356 1.00 0.00 O ATOM 1062 CB MET A 71 19.075 9.846 -7.304 1.00 0.00 C ATOM 1063 CG MET A 71 20.252 9.058 -7.831 1.00 0.00 C ATOM 1064 SD MET A 71 20.533 9.308 -9.594 1.00 0.00 S ATOM 1065 CE MET A 71 19.125 8.446 -10.285 1.00 0.00 C ATOM 0 H MET A 71 18.953 8.357 -5.249 1.00 0.00 H new ATOM 0 HA MET A 71 20.352 10.439 -5.683 1.00 0.00 H new ATOM 0 HB2 MET A 71 18.177 9.230 -7.353 1.00 0.00 H new ATOM 0 HB3 MET A 71 18.903 10.710 -7.945 1.00 0.00 H new ATOM 0 HG2 MET A 71 21.149 9.344 -7.281 1.00 0.00 H new ATOM 0 HG3 MET A 71 20.086 7.997 -7.642 1.00 0.00 H new ATOM 0 HE1 MET A 71 19.439 7.882 -11.164 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.717 7.761 -9.541 1.00 0.00 H new ATOM 0 HE3 MET A 71 18.361 9.168 -10.571 1.00 0.00 H new ATOM 1075 N GLY A 72 19.426 12.715 -5.858 1.00 0.00 N ATOM 1076 CA GLY A 72 18.931 14.063 -5.705 1.00 0.00 C ATOM 1077 C GLY A 72 18.059 14.232 -4.476 1.00 0.00 C ATOM 1078 O GLY A 72 17.268 15.172 -4.394 1.00 0.00 O ATOM 0 H GLY A 72 20.410 12.649 -6.117 1.00 0.00 H new ATOM 0 HA2 GLY A 72 19.775 14.750 -5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 72 18.359 14.338 -6.591 1.00 0.00 H new ATOM 1082 N GLY A 73 18.204 13.325 -3.515 1.00 0.00 N ATOM 1083 CA GLY A 73 17.419 13.403 -2.297 1.00 0.00 C ATOM 1084 C GLY A 73 16.023 12.829 -2.452 1.00 0.00 C ATOM 1085 O GLY A 73 15.097 13.240 -1.752 1.00 0.00 O ATOM 0 H GLY A 73 18.851 12.538 -3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 73 17.939 12.869 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 73 17.345 14.445 -1.986 1.00 0.00 H new ATOM 1089 N PHE A 74 15.867 11.871 -3.363 1.00 0.00 N ATOM 1090 CA PHE A 74 14.569 11.241 -3.589 1.00 0.00 C ATOM 1091 C PHE A 74 13.969 10.780 -2.271 1.00 0.00 C ATOM 1092 O PHE A 74 14.517 11.050 -1.203 1.00 0.00 O ATOM 1093 CB PHE A 74 14.706 10.055 -4.546 1.00 0.00 C ATOM 1094 CG PHE A 74 14.822 10.458 -5.989 1.00 0.00 C ATOM 1095 CD1 PHE A 74 13.766 11.076 -6.639 1.00 0.00 C ATOM 1096 CD2 PHE A 74 15.990 10.216 -6.695 1.00 0.00 C ATOM 1097 CE1 PHE A 74 13.872 11.446 -7.965 1.00 0.00 C ATOM 1098 CE2 PHE A 74 16.101 10.586 -8.023 1.00 0.00 C ATOM 1099 CZ PHE A 74 15.041 11.201 -8.659 1.00 0.00 C ATOM 0 H PHE A 74 16.619 11.516 -3.954 1.00 0.00 H new ATOM 0 HA PHE A 74 13.905 11.978 -4.041 1.00 0.00 H new ATOM 0 HB2 PHE A 74 15.585 9.474 -4.268 1.00 0.00 H new ATOM 0 HB3 PHE A 74 13.842 9.402 -4.428 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.849 11.271 -6.102 1.00 0.00 H new ATOM 0 HD2 PHE A 74 16.822 9.734 -6.203 1.00 0.00 H new ATOM 0 HE1 PHE A 74 13.041 11.927 -8.460 1.00 0.00 H new ATOM 0 HE2 PHE A 74 17.017 10.394 -8.562 1.00 0.00 H new ATOM 0 HZ PHE A 74 15.126 11.490 -9.696 1.00 0.00 H new ATOM 1109 N LYS A 75 12.839 10.089 -2.346 1.00 0.00 N ATOM 1110 CA LYS A 75 12.177 9.603 -1.143 1.00 0.00 C ATOM 1111 C LYS A 75 11.078 8.591 -1.462 1.00 0.00 C ATOM 1112 O LYS A 75 9.987 8.956 -1.900 1.00 0.00 O ATOM 1113 CB LYS A 75 11.593 10.776 -0.359 1.00 0.00 C ATOM 1114 CG LYS A 75 12.563 11.369 0.649 1.00 0.00 C ATOM 1115 CD LYS A 75 11.863 11.737 1.946 1.00 0.00 C ATOM 1116 CE LYS A 75 12.380 13.052 2.502 1.00 0.00 C ATOM 1117 NZ LYS A 75 11.617 13.484 3.707 1.00 0.00 N ATOM 0 H LYS A 75 12.365 9.854 -3.218 1.00 0.00 H new ATOM 0 HA LYS A 75 12.928 9.094 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.286 11.554 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.696 10.444 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.359 10.653 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 75 13.034 12.256 0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.789 11.811 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.014 10.945 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 75 13.434 12.948 2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 75 12.312 13.823 1.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 12.001 14.385 4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 10.615 13.608 3.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 11.702 12.761 4.450 1.00 0.00 H new ATOM 1131 N VAL A 76 11.372 7.321 -1.209 1.00 0.00 N ATOM 1132 CA VAL A 76 10.418 6.238 -1.432 1.00 0.00 C ATOM 1133 C VAL A 76 9.756 5.889 -0.144 1.00 0.00 C ATOM 1134 O VAL A 76 9.160 4.821 -0.005 1.00 0.00 O ATOM 1135 CB VAL A 76 11.130 4.967 -1.942 1.00 0.00 C ATOM 1136 CG1 VAL A 76 11.653 5.183 -3.353 1.00 0.00 C ATOM 1137 CG2 VAL A 76 12.273 4.672 -0.978 1.00 0.00 C ATOM 0 H VAL A 76 12.274 7.013 -0.845 1.00 0.00 H new ATOM 0 HA VAL A 76 9.695 6.579 -2.173 1.00 0.00 H new ATOM 0 HB VAL A 76 10.439 4.124 -1.980 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.152 4.278 -3.698 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.821 5.415 -4.018 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.361 6.012 -3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.803 3.777 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.962 5.516 -0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.872 4.511 0.023 1.00 0.00 H new ATOM 1147 N GLU A 77 9.913 6.779 0.812 1.00 0.00 N ATOM 1148 CA GLU A 77 9.378 6.536 2.142 1.00 0.00 C ATOM 1149 C GLU A 77 9.427 5.040 2.323 1.00 0.00 C ATOM 1150 O GLU A 77 8.495 4.414 2.820 1.00 0.00 O ATOM 1151 CB GLU A 77 7.945 7.056 2.249 1.00 0.00 C ATOM 1152 CG GLU A 77 7.343 7.420 0.907 1.00 0.00 C ATOM 1153 CD GLU A 77 5.943 7.987 1.025 1.00 0.00 C ATOM 1154 OE1 GLU A 77 5.129 7.407 1.774 1.00 0.00 O ATOM 1155 OE2 GLU A 77 5.660 9.010 0.367 1.00 0.00 O ATOM 0 H GLU A 77 10.400 7.668 0.700 1.00 0.00 H new ATOM 0 HA GLU A 77 9.950 7.052 2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.324 6.297 2.725 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.930 7.932 2.897 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.985 8.149 0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.319 6.534 0.273 1.00 0.00 H new ATOM 1162 N ASN A 78 10.523 4.491 1.794 1.00 0.00 N ATOM 1163 CA ASN A 78 10.745 3.064 1.733 1.00 0.00 C ATOM 1164 C ASN A 78 9.598 2.366 2.401 1.00 0.00 C ATOM 1165 O ASN A 78 9.724 1.778 3.476 1.00 0.00 O ATOM 1166 CB ASN A 78 12.069 2.607 2.315 1.00 0.00 C ATOM 1167 CG ASN A 78 12.285 1.173 1.903 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.490 0.886 0.727 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.238 0.265 2.857 1.00 0.00 N ATOM 0 H ASN A 78 11.284 5.040 1.394 1.00 0.00 H new ATOM 0 HA ASN A 78 10.800 2.797 0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.883 3.235 1.952 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.059 2.695 3.401 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.375 -0.720 2.631 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.065 0.547 3.822 1.00 0.00 H new ATOM 1174 N HIS A 79 8.462 2.500 1.758 1.00 0.00 N ATOM 1175 CA HIS A 79 7.233 1.957 2.260 1.00 0.00 C ATOM 1176 C HIS A 79 7.438 0.657 3.000 1.00 0.00 C ATOM 1177 O HIS A 79 7.943 -0.326 2.465 1.00 0.00 O ATOM 1178 CB HIS A 79 6.223 1.812 1.136 1.00 0.00 C ATOM 1179 CG HIS A 79 5.851 3.141 0.606 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.890 3.368 -0.340 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.367 4.341 0.928 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.850 4.687 -0.574 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.729 5.327 0.177 1.00 0.00 N ATOM 0 H HIS A 79 8.369 2.991 0.869 1.00 0.00 H new ATOM 0 HA HIS A 79 6.835 2.661 2.991 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.642 1.199 0.338 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.334 1.297 1.501 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.308 2.660 -0.787 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.150 4.513 1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.188 5.163 -1.282 1.00 0.00 H new ATOM 1191 N THR A 80 7.036 0.685 4.246 1.00 0.00 N ATOM 1192 CA THR A 80 7.154 -0.472 5.120 1.00 0.00 C ATOM 1193 C THR A 80 5.774 -1.034 5.446 1.00 0.00 C ATOM 1194 O THR A 80 5.644 -2.158 5.932 1.00 0.00 O ATOM 1195 CB THR A 80 7.904 -0.082 6.389 1.00 0.00 C ATOM 1196 OG1 THR A 80 7.023 0.470 7.350 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.000 0.931 6.125 1.00 0.00 C ATOM 0 H THR A 80 6.618 1.503 4.689 1.00 0.00 H new ATOM 0 HA THR A 80 7.719 -1.253 4.611 1.00 0.00 H new ATOM 0 HB THR A 80 8.352 -1.002 6.765 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.596 -0.253 7.856 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.503 1.175 7.061 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.722 0.512 5.424 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.565 1.836 5.701 1.00 0.00 H new ATOM 1205 N ALA A 81 4.748 -0.242 5.152 1.00 0.00 N ATOM 1206 CA ALA A 81 3.369 -0.636 5.380 1.00 0.00 C ATOM 1207 C ALA A 81 2.460 0.308 4.613 1.00 0.00 C ATOM 1208 O ALA A 81 2.718 1.507 4.574 1.00 0.00 O ATOM 1209 CB ALA A 81 3.044 -0.618 6.866 1.00 0.00 C ATOM 0 H ALA A 81 4.853 0.689 4.750 1.00 0.00 H new ATOM 0 HA ALA A 81 3.214 -1.655 5.026 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.006 -0.916 7.015 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.700 -1.313 7.390 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.192 0.388 7.259 1.00 0.00 H new ATOM 1215 N CYS A 82 1.417 -0.220 3.987 1.00 0.00 N ATOM 1216 CA CYS A 82 0.509 0.621 3.214 1.00 0.00 C ATOM 1217 C CYS A 82 -0.916 0.539 3.745 1.00 0.00 C ATOM 1218 O CYS A 82 -1.359 -0.508 4.216 1.00 0.00 O ATOM 1219 CB CYS A 82 0.539 0.231 1.735 1.00 0.00 C ATOM 1220 SG CYS A 82 0.595 1.655 0.597 1.00 0.00 S ATOM 0 H CYS A 82 1.179 -1.212 3.997 1.00 0.00 H new ATOM 0 HA CYS A 82 0.851 1.651 3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.408 -0.401 1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.343 -0.368 1.509 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.630 1.656 3.660 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.008 1.722 4.125 1.00 0.00 C ATOM 1227 C HIS A 83 -3.806 2.737 3.311 1.00 0.00 C ATOM 1228 O HIS A 83 -3.514 3.934 3.342 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.048 2.098 5.606 1.00 0.00 C ATOM 1230 CG HIS A 83 -2.507 3.465 5.890 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -1.406 4.096 5.418 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -3.112 4.353 6.756 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -1.367 5.339 6.000 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -2.408 5.470 6.802 1.00 0.00 N flip ATOM 0 H HIS A 83 -1.275 2.530 3.272 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.460 0.739 3.993 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.078 2.043 5.959 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.476 1.364 6.175 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.020 4.164 7.310 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.608 6.088 5.830 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.631 6.293 7.362 1.00 0.00 H new