USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 HIS : no HD1:sc= -4.01! C(o=-4!,f=-2.5!) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= -0.021 USER MOD Set 1.3: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -11! C(o=-11!,f=-12!) USER MOD Single : A 35 THR OG1 : rot 180:sc=-0.00376 USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.782 (180deg=-1.33) USER MOD Single : A 39 GLN : amide:sc= -0.59 K(o=-0.59,f=-1.6!) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 11 9.294 2.185 5.038 1.00 0.00 N ATOM 125 CA PRO A 11 8.853 3.263 4.148 1.00 0.00 C ATOM 126 C PRO A 11 7.365 3.563 4.295 1.00 0.00 C ATOM 127 O PRO A 11 6.923 4.690 4.067 1.00 0.00 O ATOM 128 CB PRO A 11 9.152 2.714 2.751 1.00 0.00 C ATOM 129 CG PRO A 11 9.125 1.233 2.912 1.00 0.00 C ATOM 130 CD PRO A 11 9.637 0.958 4.299 1.00 0.00 C ATOM 0 HA PRO A 11 9.356 4.205 4.368 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.408 3.047 2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.122 3.055 2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.114 0.845 2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.749 0.747 2.162 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.162 0.080 4.736 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.711 0.774 4.302 1.00 0.00 H new ATOM 138 N CYS A 12 6.597 2.550 4.679 1.00 0.00 N ATOM 139 CA CYS A 12 5.158 2.705 4.857 1.00 0.00 C ATOM 140 C CYS A 12 4.842 3.962 5.662 1.00 0.00 C ATOM 141 O CYS A 12 3.885 4.676 5.366 1.00 0.00 O ATOM 142 CB CYS A 12 4.575 1.477 5.559 1.00 0.00 C ATOM 143 SG CYS A 12 4.339 0.038 4.468 1.00 0.00 S ATOM 0 H CYS A 12 6.947 1.612 4.873 1.00 0.00 H new ATOM 0 HA CYS A 12 4.703 2.802 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.235 1.193 6.379 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.615 1.746 6.001 1.00 0.00 H new ATOM 148 N ASN A 13 5.654 4.226 6.680 1.00 0.00 N ATOM 149 CA ASN A 13 5.462 5.398 7.527 1.00 0.00 C ATOM 150 C ASN A 13 6.624 6.374 7.378 1.00 0.00 C ATOM 151 O ASN A 13 7.047 7.004 8.347 1.00 0.00 O ATOM 152 CB ASN A 13 5.320 4.976 8.991 1.00 0.00 C ATOM 153 CG ASN A 13 4.335 3.837 9.172 1.00 0.00 C ATOM 154 OD1 ASN A 13 3.233 3.862 8.624 1.00 0.00 O ATOM 155 ND2 ASN A 13 4.729 2.831 9.944 1.00 0.00 N ATOM 0 H ASN A 13 6.451 3.645 6.939 1.00 0.00 H new ATOM 0 HA ASN A 13 4.548 5.899 7.209 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.294 4.674 9.375 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.995 5.832 9.583 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.109 2.037 10.103 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.652 2.852 10.378 1.00 0.00 H new ATOM 162 N ALA A 14 7.136 6.494 6.158 1.00 0.00 N ATOM 163 CA ALA A 14 8.248 7.396 5.881 1.00 0.00 C ATOM 164 C ALA A 14 7.949 8.282 4.677 1.00 0.00 C ATOM 165 O ALA A 14 7.943 9.508 4.783 1.00 0.00 O ATOM 166 CB ALA A 14 9.525 6.603 5.651 1.00 0.00 C ATOM 0 H ALA A 14 6.799 5.978 5.345 1.00 0.00 H new ATOM 0 HA ALA A 14 8.385 8.041 6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.347 7.289 5.445 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.755 6.017 6.541 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.390 5.934 4.801 1.00 0.00 H new ATOM 172 N GLU A 15 7.701 7.654 3.532 1.00 0.00 N ATOM 173 CA GLU A 15 7.403 8.387 2.307 1.00 0.00 C ATOM 174 C GLU A 15 6.121 7.870 1.661 1.00 0.00 C ATOM 175 O GLU A 15 5.370 8.630 1.051 1.00 0.00 O ATOM 176 CB GLU A 15 8.567 8.271 1.321 1.00 0.00 C ATOM 177 CG GLU A 15 8.481 9.249 0.161 1.00 0.00 C ATOM 178 CD GLU A 15 9.458 8.921 -0.952 1.00 0.00 C ATOM 179 OE1 GLU A 15 9.130 8.063 -1.797 1.00 0.00 O ATOM 180 OE2 GLU A 15 10.552 9.524 -0.977 1.00 0.00 O ATOM 0 H GLU A 15 7.701 6.639 3.427 1.00 0.00 H new ATOM 0 HA GLU A 15 7.260 9.436 2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.503 8.435 1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.599 7.255 0.927 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.467 9.245 -0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.676 10.257 0.526 1.00 0.00 H new ATOM 187 N PHE A 16 5.878 6.571 1.801 1.00 0.00 N ATOM 188 CA PHE A 16 4.688 5.950 1.230 1.00 0.00 C ATOM 189 C PHE A 16 3.512 6.035 2.199 1.00 0.00 C ATOM 190 O PHE A 16 2.530 5.307 2.064 1.00 0.00 O ATOM 191 CB PHE A 16 4.969 4.488 0.878 1.00 0.00 C ATOM 192 CG PHE A 16 5.989 4.319 -0.211 1.00 0.00 C ATOM 193 CD1 PHE A 16 7.288 4.767 -0.037 1.00 0.00 C ATOM 194 CD2 PHE A 16 5.649 3.711 -1.409 1.00 0.00 C ATOM 195 CE1 PHE A 16 8.229 4.613 -1.038 1.00 0.00 C ATOM 196 CE2 PHE A 16 6.586 3.554 -2.413 1.00 0.00 C ATOM 197 CZ PHE A 16 7.878 4.005 -2.227 1.00 0.00 C ATOM 0 H PHE A 16 6.489 5.928 2.305 1.00 0.00 H new ATOM 0 HA PHE A 16 4.427 6.491 0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.314 3.967 1.771 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.038 4.011 0.570 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.569 5.242 0.891 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.640 3.356 -1.560 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.238 4.968 -0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.308 3.079 -3.342 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.612 3.882 -3.010 1.00 0.00 H new ATOM 207 N GLN A 17 3.622 6.929 3.176 1.00 0.00 N ATOM 208 CA GLN A 17 2.569 7.109 4.169 1.00 0.00 C ATOM 209 C GLN A 17 1.265 7.541 3.507 1.00 0.00 C ATOM 210 O GLN A 17 0.185 7.098 3.894 1.00 0.00 O ATOM 211 CB GLN A 17 2.994 8.144 5.212 1.00 0.00 C ATOM 212 CG GLN A 17 1.912 8.458 6.233 1.00 0.00 C ATOM 213 CD GLN A 17 2.065 9.839 6.840 1.00 0.00 C ATOM 214 OE1 GLN A 17 1.386 10.784 6.441 1.00 0.00 O ATOM 215 NE2 GLN A 17 2.962 9.962 7.812 1.00 0.00 N ATOM 0 H GLN A 17 4.429 7.540 3.301 1.00 0.00 H new ATOM 0 HA GLN A 17 2.404 6.152 4.664 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.879 7.780 5.733 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.280 9.064 4.703 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.935 8.381 5.756 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.939 7.711 7.027 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.504 9.151 8.112 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.109 10.867 8.259 1.00 0.00 H new ATOM 224 N ASN A 18 1.374 8.410 2.507 1.00 0.00 N ATOM 225 CA ASN A 18 0.203 8.903 1.792 1.00 0.00 C ATOM 226 C ASN A 18 -0.183 7.955 0.661 1.00 0.00 C ATOM 227 O ASN A 18 -0.807 8.362 -0.319 1.00 0.00 O ATOM 228 CB ASN A 18 0.473 10.301 1.231 1.00 0.00 C ATOM 229 CG ASN A 18 1.093 11.227 2.259 1.00 0.00 C ATOM 230 OD1 ASN A 18 0.616 11.325 3.390 1.00 0.00 O ATOM 231 ND2 ASN A 18 2.162 11.912 1.871 1.00 0.00 N ATOM 0 H ASN A 18 2.261 8.787 2.174 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.627 8.956 2.497 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.137 10.222 0.370 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.462 10.733 0.874 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.622 12.550 2.520 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.524 11.800 0.924 1.00 0.00 H new ATOM 238 N PHE A 19 0.193 6.688 0.804 1.00 0.00 N ATOM 239 CA PHE A 19 -0.113 5.681 -0.206 1.00 0.00 C ATOM 240 C PHE A 19 -1.354 4.883 0.182 1.00 0.00 C ATOM 241 O PHE A 19 -2.398 4.983 -0.463 1.00 0.00 O ATOM 242 CB PHE A 19 1.077 4.738 -0.392 1.00 0.00 C ATOM 243 CG PHE A 19 1.088 4.044 -1.725 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.045 3.400 -2.195 1.00 0.00 C ATOM 245 CD2 PHE A 19 2.232 4.037 -2.507 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.036 2.761 -3.420 1.00 0.00 C ATOM 247 CE2 PHE A 19 2.246 3.399 -3.733 1.00 0.00 C ATOM 248 CZ PHE A 19 1.110 2.761 -4.191 1.00 0.00 C ATOM 0 H PHE A 19 0.710 6.334 1.609 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.312 6.193 -1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.001 5.305 -0.279 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.064 3.988 0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.945 3.397 -1.598 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.123 4.536 -2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.925 2.261 -3.775 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.144 3.399 -4.332 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.118 2.263 -5.149 1.00 0.00 H new ATOM 258 N CYS A 20 -1.232 4.088 1.240 1.00 0.00 N ATOM 259 CA CYS A 20 -2.342 3.271 1.715 1.00 0.00 C ATOM 260 C CYS A 20 -3.434 4.140 2.330 1.00 0.00 C ATOM 261 O CYS A 20 -3.160 4.997 3.172 1.00 0.00 O ATOM 262 CB CYS A 20 -1.848 2.250 2.742 1.00 0.00 C ATOM 263 SG CYS A 20 -0.186 1.590 2.394 1.00 0.00 S ATOM 0 H CYS A 20 -0.375 3.992 1.785 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.763 2.742 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.843 2.715 3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.555 1.421 2.784 1.00 0.00 H new ATOM 268 N ILE A 21 -4.673 3.914 1.906 1.00 0.00 N ATOM 269 CA ILE A 21 -5.806 4.676 2.416 1.00 0.00 C ATOM 270 C ILE A 21 -6.525 3.915 3.525 1.00 0.00 C ATOM 271 O ILE A 21 -6.591 4.374 4.666 1.00 0.00 O ATOM 272 CB ILE A 21 -6.813 5.004 1.298 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.135 5.816 0.193 1.00 0.00 C ATOM 274 CG2 ILE A 21 -8.005 5.761 1.864 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.940 5.887 -1.086 1.00 0.00 C ATOM 0 H ILE A 21 -4.918 3.209 1.210 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.405 5.607 2.817 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.172 4.069 0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.954 6.828 0.556 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.161 5.377 -0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.708 5.986 1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.499 5.149 2.619 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.663 6.691 2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.398 6.478 -1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.099 4.880 -1.472 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.904 6.354 -0.884 1.00 0.00 H new ATOM 287 N HIS A 22 -7.062 2.748 3.183 1.00 0.00 N ATOM 288 CA HIS A 22 -7.774 1.921 4.151 1.00 0.00 C ATOM 289 C HIS A 22 -7.257 0.486 4.125 1.00 0.00 C ATOM 290 O HIS A 22 -7.750 -0.348 3.367 1.00 0.00 O ATOM 291 CB HIS A 22 -9.275 1.940 3.861 1.00 0.00 C ATOM 292 CG HIS A 22 -9.949 3.212 4.273 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.354 3.465 5.567 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.287 4.308 3.554 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.914 4.660 5.626 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.885 5.193 4.417 1.00 0.00 N ATOM 0 H HIS A 22 -7.018 2.354 2.243 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.597 2.333 5.144 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.432 1.784 2.794 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.747 1.105 4.378 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.118 4.458 2.498 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.325 5.122 6.511 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.248 6.113 4.166 1.00 0.00 H new ATOM 305 N GLY A 23 -6.258 0.207 4.957 1.00 0.00 N ATOM 306 CA GLY A 23 -5.690 -1.127 5.013 1.00 0.00 C ATOM 307 C GLY A 23 -4.350 -1.158 5.722 1.00 0.00 C ATOM 308 O GLY A 23 -3.863 -0.127 6.185 1.00 0.00 O ATOM 0 H GLY A 23 -5.832 0.881 5.593 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.384 -1.793 5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.570 -1.510 4.000 1.00 0.00 H new ATOM 312 N GLU A 24 -3.755 -2.343 5.807 1.00 0.00 N ATOM 313 CA GLU A 24 -2.464 -2.503 6.467 1.00 0.00 C ATOM 314 C GLU A 24 -1.323 -2.417 5.458 1.00 0.00 C ATOM 315 O GLU A 24 -1.384 -3.012 4.382 1.00 0.00 O ATOM 316 CB GLU A 24 -2.406 -3.841 7.206 1.00 0.00 C ATOM 317 CG GLU A 24 -1.516 -3.819 8.437 1.00 0.00 C ATOM 318 CD GLU A 24 -1.901 -2.726 9.416 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.431 -1.582 9.241 1.00 0.00 O ATOM 320 OE2 GLU A 24 -2.671 -3.014 10.355 1.00 0.00 O ATOM 0 H GLU A 24 -4.145 -3.206 5.428 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.351 -1.693 7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.415 -4.126 7.503 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.046 -4.609 6.522 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.571 -4.786 8.938 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.480 -3.678 8.129 1.00 0.00 H new ATOM 327 N CYS A 25 -0.282 -1.671 5.813 1.00 0.00 N ATOM 328 CA CYS A 25 0.874 -1.505 4.939 1.00 0.00 C ATOM 329 C CYS A 25 1.999 -2.456 5.339 1.00 0.00 C ATOM 330 O CYS A 25 2.258 -2.665 6.525 1.00 0.00 O ATOM 331 CB CYS A 25 1.372 -0.059 4.987 1.00 0.00 C ATOM 332 SG CYS A 25 2.476 0.393 3.610 1.00 0.00 S ATOM 0 H CYS A 25 -0.215 -1.172 6.700 1.00 0.00 H new ATOM 0 HA CYS A 25 0.566 -1.743 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.512 0.611 4.984 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.898 0.102 5.928 1.00 0.00 H new ATOM 337 N LYS A 26 2.664 -3.029 4.342 1.00 0.00 N ATOM 338 CA LYS A 26 3.763 -3.956 4.588 1.00 0.00 C ATOM 339 C LYS A 26 4.864 -3.781 3.547 1.00 0.00 C ATOM 340 O LYS A 26 4.672 -4.081 2.369 1.00 0.00 O ATOM 341 CB LYS A 26 3.253 -5.399 4.569 1.00 0.00 C ATOM 342 CG LYS A 26 4.293 -6.417 5.003 1.00 0.00 C ATOM 343 CD LYS A 26 4.590 -6.312 6.489 1.00 0.00 C ATOM 344 CE LYS A 26 3.643 -7.175 7.309 1.00 0.00 C ATOM 345 NZ LYS A 26 4.240 -7.567 8.616 1.00 0.00 N ATOM 0 H LYS A 26 2.461 -2.868 3.355 1.00 0.00 H new ATOM 0 HA LYS A 26 4.179 -3.737 5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.385 -5.477 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.916 -5.643 3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.939 -7.422 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.211 -6.265 4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.619 -6.618 6.678 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.503 -5.273 6.806 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.714 -6.631 7.483 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.387 -8.071 6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.564 -8.154 9.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.113 -8.108 8.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.461 -6.713 9.167 1.00 0.00 H new ATOM 359 N TYR A 27 6.019 -3.297 3.991 1.00 0.00 N ATOM 360 CA TYR A 27 7.151 -3.082 3.098 1.00 0.00 C ATOM 361 C TYR A 27 7.746 -4.411 2.643 1.00 0.00 C ATOM 362 O TYR A 27 7.955 -5.319 3.449 1.00 0.00 O ATOM 363 CB TYR A 27 8.224 -2.242 3.793 1.00 0.00 C ATOM 364 CG TYR A 27 9.495 -2.096 2.987 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.462 -1.623 1.681 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.729 -2.429 3.533 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.621 -1.489 0.941 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.893 -2.296 2.801 1.00 0.00 C ATOM 369 CZ TYR A 27 11.834 -1.826 1.505 1.00 0.00 C ATOM 370 OH TYR A 27 12.991 -1.692 0.772 1.00 0.00 O ATOM 0 H TYR A 27 6.196 -3.046 4.964 1.00 0.00 H new ATOM 0 HA TYR A 27 6.791 -2.546 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.820 -1.251 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.463 -2.697 4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.515 -1.356 1.237 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.779 -2.798 4.547 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.578 -1.122 -0.074 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.844 -2.558 3.241 1.00 0.00 H new ATOM 0 HH TYR A 27 13.757 -1.971 1.316 1.00 0.00 H new ATOM 380 N ILE A 28 8.017 -4.518 1.346 1.00 0.00 N ATOM 381 CA ILE A 28 8.589 -5.734 0.783 1.00 0.00 C ATOM 382 C ILE A 28 10.097 -5.600 0.602 1.00 0.00 C ATOM 383 O ILE A 28 10.567 -4.756 -0.160 1.00 0.00 O ATOM 384 CB ILE A 28 7.949 -6.082 -0.574 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.442 -5.819 -0.534 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.230 -7.533 -0.936 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.711 -6.647 0.500 1.00 0.00 C ATOM 0 H ILE A 28 7.849 -3.777 0.666 1.00 0.00 H new ATOM 0 HA ILE A 28 8.380 -6.537 1.490 1.00 0.00 H new ATOM 0 HB ILE A 28 8.390 -5.445 -1.341 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.271 -4.762 -0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.019 -6.025 -1.517 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.771 -7.764 -1.897 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.307 -7.690 -1.001 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.814 -8.186 -0.169 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.648 -6.408 0.472 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.851 -7.706 0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.107 -6.424 1.491 1.00 0.00 H new ATOM 399 N GLU A 29 10.849 -6.439 1.307 1.00 0.00 N ATOM 400 CA GLU A 29 12.305 -6.414 1.222 1.00 0.00 C ATOM 401 C GLU A 29 12.799 -7.301 0.083 1.00 0.00 C ATOM 402 O GLU A 29 13.395 -6.819 -0.881 1.00 0.00 O ATOM 403 CB GLU A 29 12.923 -6.872 2.545 1.00 0.00 C ATOM 404 CG GLU A 29 14.274 -6.240 2.837 1.00 0.00 C ATOM 405 CD GLU A 29 15.421 -6.991 2.190 1.00 0.00 C ATOM 406 OE1 GLU A 29 15.292 -8.219 1.997 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.447 -6.353 1.876 1.00 0.00 O ATOM 0 H GLU A 29 10.475 -7.144 1.943 1.00 0.00 H new ATOM 0 HA GLU A 29 12.614 -5.388 1.021 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.237 -6.635 3.358 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.035 -7.956 2.528 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.273 -5.209 2.482 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.429 -6.206 3.915 1.00 0.00 H new ATOM 414 N HIS A 30 12.548 -8.601 0.201 1.00 0.00 N ATOM 415 CA HIS A 30 12.968 -9.557 -0.818 1.00 0.00 C ATOM 416 C HIS A 30 12.779 -8.977 -2.217 1.00 0.00 C ATOM 417 O HIS A 30 13.630 -9.146 -3.090 1.00 0.00 O ATOM 418 CB HIS A 30 12.178 -10.859 -0.682 1.00 0.00 C ATOM 419 CG HIS A 30 10.803 -10.790 -1.273 1.00 0.00 C ATOM 420 ND1 HIS A 30 9.748 -10.156 -0.652 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.315 -11.279 -2.437 1.00 0.00 C ATOM 422 CE1 HIS A 30 8.669 -10.260 -1.408 1.00 0.00 C ATOM 423 NE2 HIS A 30 8.986 -10.936 -2.497 1.00 0.00 N ATOM 0 H HIS A 30 12.056 -9.017 0.992 1.00 0.00 H new ATOM 0 HA HIS A 30 14.027 -9.767 -0.670 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.733 -11.663 -1.166 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.098 -11.117 0.374 1.00 0.00 H new ATOM 0 HD1 HIS A 30 9.793 -9.681 0.250 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.867 -11.835 -3.180 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.693 -9.860 -1.175 1.00 0.00 H new ATOM 432 N LEU A 31 11.658 -8.293 -2.422 1.00 0.00 N ATOM 433 CA LEU A 31 11.357 -7.689 -3.715 1.00 0.00 C ATOM 434 C LEU A 31 11.750 -6.215 -3.732 1.00 0.00 C ATOM 435 O LEU A 31 11.976 -5.636 -4.793 1.00 0.00 O ATOM 436 CB LEU A 31 9.868 -7.835 -4.034 1.00 0.00 C ATOM 437 CG LEU A 31 9.466 -9.098 -4.796 1.00 0.00 C ATOM 438 CD1 LEU A 31 7.962 -9.310 -4.722 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.924 -9.015 -6.245 1.00 0.00 C ATOM 0 H LEU A 31 10.943 -8.143 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 31 11.938 -8.210 -4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.312 -7.807 -3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.555 -6.968 -4.616 1.00 0.00 H new ATOM 0 HG LEU A 31 9.956 -9.952 -4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.695 -10.213 -5.270 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.660 -9.415 -3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.452 -8.454 -5.163 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.629 -9.922 -6.772 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.463 -8.151 -6.724 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.009 -8.912 -6.278 1.00 0.00 H new ATOM 451 N GLU A 32 11.830 -5.616 -2.548 1.00 0.00 N ATOM 452 CA GLU A 32 12.198 -4.210 -2.428 1.00 0.00 C ATOM 453 C GLU A 32 11.118 -3.312 -3.025 1.00 0.00 C ATOM 454 O GLU A 32 11.402 -2.449 -3.855 1.00 0.00 O ATOM 455 CB GLU A 32 13.536 -3.948 -3.122 1.00 0.00 C ATOM 456 CG GLU A 32 14.633 -4.918 -2.716 1.00 0.00 C ATOM 457 CD GLU A 32 15.984 -4.547 -3.296 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.118 -4.554 -4.537 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.906 -4.249 -2.509 1.00 0.00 O ATOM 0 H GLU A 32 11.645 -6.082 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 32 12.296 -3.976 -1.368 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.393 -4.005 -4.201 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.860 -2.932 -2.897 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.704 -4.946 -1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.364 -5.922 -3.044 1.00 0.00 H new ATOM 466 N ALA A 33 9.877 -3.524 -2.597 1.00 0.00 N ATOM 467 CA ALA A 33 8.755 -2.734 -3.088 1.00 0.00 C ATOM 468 C ALA A 33 7.764 -2.434 -1.968 1.00 0.00 C ATOM 469 O ALA A 33 7.835 -3.021 -0.888 1.00 0.00 O ATOM 470 CB ALA A 33 8.060 -3.458 -4.231 1.00 0.00 C ATOM 0 H ALA A 33 9.624 -4.236 -1.912 1.00 0.00 H new ATOM 0 HA ALA A 33 9.144 -1.785 -3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.224 -2.856 -4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.767 -3.616 -5.045 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.690 -4.421 -3.880 1.00 0.00 H new ATOM 476 N VAL A 34 6.839 -1.516 -2.233 1.00 0.00 N ATOM 477 CA VAL A 34 5.833 -1.139 -1.248 1.00 0.00 C ATOM 478 C VAL A 34 4.443 -1.591 -1.681 1.00 0.00 C ATOM 479 O VAL A 34 4.087 -1.505 -2.856 1.00 0.00 O ATOM 480 CB VAL A 34 5.816 0.384 -1.017 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.800 0.751 0.054 1.00 0.00 C ATOM 482 CG2 VAL A 34 7.204 0.880 -0.640 1.00 0.00 C ATOM 0 H VAL A 34 6.766 -1.020 -3.121 1.00 0.00 H new ATOM 0 HA VAL A 34 6.101 -1.638 -0.316 1.00 0.00 H new ATOM 0 HB VAL A 34 5.520 0.872 -1.946 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.803 1.831 0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.807 0.431 -0.261 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.061 0.255 0.989 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.174 1.958 -0.480 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.531 0.386 0.275 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.903 0.652 -1.445 1.00 0.00 H new ATOM 492 N THR A 35 3.658 -2.075 -0.722 1.00 0.00 N ATOM 493 CA THR A 35 2.307 -2.542 -1.004 1.00 0.00 C ATOM 494 C THR A 35 1.341 -2.128 0.100 1.00 0.00 C ATOM 495 O THR A 35 1.758 -1.749 1.195 1.00 0.00 O ATOM 496 CB THR A 35 2.263 -4.074 -1.161 1.00 0.00 C ATOM 497 OG1 THR A 35 1.027 -4.469 -1.767 1.00 0.00 O ATOM 498 CG2 THR A 35 2.415 -4.761 0.188 1.00 0.00 C ATOM 0 H THR A 35 3.936 -2.153 0.256 1.00 0.00 H new ATOM 0 HA THR A 35 2.002 -2.079 -1.943 1.00 0.00 H new ATOM 0 HB THR A 35 3.093 -4.376 -1.800 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.008 -5.444 -1.865 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.381 -5.842 0.052 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.370 -4.481 0.633 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.603 -4.453 0.847 1.00 0.00 H new ATOM 506 N CYS A 36 0.047 -2.203 -0.193 1.00 0.00 N ATOM 507 CA CYS A 36 -0.980 -1.836 0.775 1.00 0.00 C ATOM 508 C CYS A 36 -2.123 -2.847 0.764 1.00 0.00 C ATOM 509 O CYS A 36 -2.898 -2.915 -0.190 1.00 0.00 O ATOM 510 CB CYS A 36 -1.519 -0.437 0.472 1.00 0.00 C ATOM 511 SG CYS A 36 -0.255 0.874 0.525 1.00 0.00 S ATOM 0 H CYS A 36 -0.316 -2.515 -1.094 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.527 -1.837 1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.980 -0.443 -0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.305 -0.199 1.189 1.00 0.00 H new ATOM 516 N LYS A 37 -2.223 -3.630 1.833 1.00 0.00 N ATOM 517 CA LYS A 37 -3.271 -4.637 1.949 1.00 0.00 C ATOM 518 C LYS A 37 -4.646 -3.982 2.038 1.00 0.00 C ATOM 519 O LYS A 37 -4.769 -2.826 2.443 1.00 0.00 O ATOM 520 CB LYS A 37 -3.031 -5.513 3.181 1.00 0.00 C ATOM 521 CG LYS A 37 -2.069 -6.662 2.931 1.00 0.00 C ATOM 522 CD LYS A 37 -2.798 -7.903 2.443 1.00 0.00 C ATOM 523 CE LYS A 37 -3.242 -8.781 3.603 1.00 0.00 C ATOM 524 NZ LYS A 37 -4.343 -8.153 4.385 1.00 0.00 N ATOM 0 H LYS A 37 -1.590 -3.586 2.632 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.242 -5.261 1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.641 -4.892 3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.985 -5.916 3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.326 -6.361 2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.530 -6.893 3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.667 -7.608 1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.145 -8.474 1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.573 -9.747 3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.393 -8.972 4.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.787 -8.868 4.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.958 -7.387 4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.054 -7.765 3.733 1.00 0.00 H new ATOM 538 N CYS A 38 -5.678 -4.729 1.659 1.00 0.00 N ATOM 539 CA CYS A 38 -7.044 -4.223 1.697 1.00 0.00 C ATOM 540 C CYS A 38 -7.957 -5.176 2.463 1.00 0.00 C ATOM 541 O CYS A 38 -7.959 -6.382 2.213 1.00 0.00 O ATOM 542 CB CYS A 38 -7.575 -4.021 0.277 1.00 0.00 C ATOM 543 SG CYS A 38 -6.312 -3.482 -0.920 1.00 0.00 S ATOM 0 H CYS A 38 -5.593 -5.688 1.322 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.035 -3.264 2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.015 -4.956 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.376 -3.282 0.302 1.00 0.00 H new ATOM 548 N GLN A 39 -8.730 -4.627 3.394 1.00 0.00 N ATOM 549 CA GLN A 39 -9.646 -5.429 4.196 1.00 0.00 C ATOM 550 C GLN A 39 -10.697 -6.098 3.316 1.00 0.00 C ATOM 551 O GLN A 39 -11.043 -5.588 2.251 1.00 0.00 O ATOM 552 CB GLN A 39 -10.328 -4.559 5.253 1.00 0.00 C ATOM 553 CG GLN A 39 -9.440 -4.242 6.445 1.00 0.00 C ATOM 554 CD GLN A 39 -8.970 -5.488 7.170 1.00 0.00 C ATOM 555 OE1 GLN A 39 -8.029 -6.153 6.739 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.626 -5.810 8.280 1.00 0.00 N ATOM 0 H GLN A 39 -8.740 -3.631 3.612 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.067 -6.207 4.694 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.649 -3.625 4.791 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.227 -5.066 5.605 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.573 -3.674 6.107 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.986 -3.605 7.141 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.401 -5.230 8.601 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.355 -6.638 8.811 1.00 0.00 H new ATOM 565 N GLN A 40 -11.199 -7.243 3.768 1.00 0.00 N ATOM 566 CA GLN A 40 -12.210 -7.981 3.020 1.00 0.00 C ATOM 567 C GLN A 40 -13.204 -7.030 2.363 1.00 0.00 C ATOM 568 O GLN A 40 -13.684 -7.285 1.259 1.00 0.00 O ATOM 569 CB GLN A 40 -12.948 -8.953 3.942 1.00 0.00 C ATOM 570 CG GLN A 40 -13.852 -9.926 3.203 1.00 0.00 C ATOM 571 CD GLN A 40 -14.465 -10.965 4.120 1.00 0.00 C ATOM 572 OE1 GLN A 40 -14.288 -10.917 5.338 1.00 0.00 O ATOM 573 NE2 GLN A 40 -15.191 -11.914 3.539 1.00 0.00 N ATOM 0 H GLN A 40 -10.922 -7.679 4.648 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.705 -8.547 2.237 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.217 -9.517 4.521 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.546 -8.383 4.653 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.648 -9.371 2.706 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -13.279 -10.428 2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -15.312 -11.916 2.526 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -15.628 -12.641 4.106 1.00 0.00 H new ATOM 582 N GLU A 41 -13.508 -5.933 3.049 1.00 0.00 N ATOM 583 CA GLU A 41 -14.447 -4.944 2.531 1.00 0.00 C ATOM 584 C GLU A 41 -13.777 -4.052 1.489 1.00 0.00 C ATOM 585 O GLU A 41 -14.380 -3.705 0.473 1.00 0.00 O ATOM 586 CB GLU A 41 -15.001 -4.088 3.671 1.00 0.00 C ATOM 587 CG GLU A 41 -15.896 -4.856 4.629 1.00 0.00 C ATOM 588 CD GLU A 41 -15.151 -5.945 5.377 1.00 0.00 C ATOM 589 OE1 GLU A 41 -14.397 -5.613 6.315 1.00 0.00 O ATOM 590 OE2 GLU A 41 -15.323 -7.131 5.023 1.00 0.00 O ATOM 0 H GLU A 41 -13.118 -5.706 3.964 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.270 -5.476 2.054 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.169 -3.659 4.229 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.564 -3.256 3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.334 -4.162 5.346 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.720 -5.302 4.072 1.00 0.00 H new ATOM 597 N TYR A 42 -12.528 -3.683 1.750 1.00 0.00 N ATOM 598 CA TYR A 42 -11.777 -2.829 0.838 1.00 0.00 C ATOM 599 C TYR A 42 -11.008 -3.663 -0.182 1.00 0.00 C ATOM 600 O TYR A 42 -10.899 -4.882 -0.048 1.00 0.00 O ATOM 601 CB TYR A 42 -10.809 -1.939 1.620 1.00 0.00 C ATOM 602 CG TYR A 42 -11.497 -0.886 2.458 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.985 -1.187 3.724 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.659 0.410 1.985 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.615 -0.228 4.494 1.00 0.00 C ATOM 606 CE2 TYR A 42 -12.286 1.376 2.748 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.763 1.052 4.002 1.00 0.00 C ATOM 608 OH TYR A 42 -13.389 2.011 4.764 1.00 0.00 O ATOM 0 H TYR A 42 -12.014 -3.962 2.586 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.488 -2.199 0.303 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.197 -2.565 2.269 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.133 -1.449 0.920 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.870 -2.188 4.113 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.288 0.667 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.989 -0.479 5.475 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.402 2.379 2.365 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.410 2.858 4.272 1.00 0.00 H new ATOM 618 N PHE A 43 -10.476 -2.997 -1.201 1.00 0.00 N ATOM 619 CA PHE A 43 -9.718 -3.676 -2.245 1.00 0.00 C ATOM 620 C PHE A 43 -9.084 -2.668 -3.200 1.00 0.00 C ATOM 621 O PHE A 43 -9.674 -1.634 -3.509 1.00 0.00 O ATOM 622 CB PHE A 43 -10.623 -4.633 -3.023 1.00 0.00 C ATOM 623 CG PHE A 43 -11.761 -3.946 -3.723 1.00 0.00 C ATOM 624 CD1 PHE A 43 -11.555 -3.284 -4.923 1.00 0.00 C ATOM 625 CD2 PHE A 43 -13.036 -3.960 -3.180 1.00 0.00 C ATOM 626 CE1 PHE A 43 -12.600 -2.651 -5.570 1.00 0.00 C ATOM 627 CE2 PHE A 43 -14.084 -3.329 -3.823 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.866 -2.673 -5.018 1.00 0.00 C ATOM 0 H PHE A 43 -10.556 -1.988 -1.326 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.923 -4.248 -1.767 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.024 -5.169 -3.760 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.026 -5.378 -2.337 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -10.567 -3.262 -5.358 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.213 -4.470 -2.244 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -12.427 -2.140 -6.506 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -15.073 -3.349 -3.391 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.684 -2.178 -5.520 1.00 0.00 H new ATOM 638 N GLY A 44 -7.877 -2.978 -3.663 1.00 0.00 N ATOM 639 CA GLY A 44 -7.182 -2.090 -4.576 1.00 0.00 C ATOM 640 C GLY A 44 -5.776 -1.765 -4.112 1.00 0.00 C ATOM 641 O GLY A 44 -5.518 -1.674 -2.913 1.00 0.00 O ATOM 0 H GLY A 44 -7.368 -3.828 -3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.138 -2.551 -5.563 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.749 -1.165 -4.681 1.00 0.00 H new ATOM 645 N GLU A 45 -4.865 -1.591 -5.065 1.00 0.00 N ATOM 646 CA GLU A 45 -3.478 -1.277 -4.746 1.00 0.00 C ATOM 647 C GLU A 45 -3.394 -0.353 -3.534 1.00 0.00 C ATOM 648 O GLU A 45 -2.519 -0.508 -2.682 1.00 0.00 O ATOM 649 CB GLU A 45 -2.790 -0.625 -5.947 1.00 0.00 C ATOM 650 CG GLU A 45 -1.404 -0.085 -5.636 1.00 0.00 C ATOM 651 CD GLU A 45 -0.367 -1.183 -5.502 1.00 0.00 C ATOM 652 OE1 GLU A 45 -0.028 -1.808 -6.528 1.00 0.00 O ATOM 653 OE2 GLU A 45 0.107 -1.416 -4.370 1.00 0.00 O ATOM 0 H GLU A 45 -5.063 -1.662 -6.063 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.967 -2.210 -4.506 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.714 -1.356 -6.752 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.414 0.190 -6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.100 0.602 -6.426 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.441 0.489 -4.710 1.00 0.00 H new ATOM 660 N ARG A 46 -4.309 0.608 -3.466 1.00 0.00 N ATOM 661 CA ARG A 46 -4.338 1.558 -2.361 1.00 0.00 C ATOM 662 C ARG A 46 -5.360 1.138 -1.309 1.00 0.00 C ATOM 663 O ARG A 46 -5.195 1.416 -0.121 1.00 0.00 O ATOM 664 CB ARG A 46 -4.666 2.961 -2.875 1.00 0.00 C ATOM 665 CG ARG A 46 -3.549 3.587 -3.692 1.00 0.00 C ATOM 666 CD ARG A 46 -3.753 5.085 -3.860 1.00 0.00 C ATOM 667 NE ARG A 46 -2.916 5.636 -4.922 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.087 6.848 -5.439 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.060 7.631 -4.993 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.284 7.279 -6.403 1.00 0.00 N ATOM 0 H ARG A 46 -5.040 0.749 -4.163 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.351 1.569 -1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.568 2.913 -3.485 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.889 3.607 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.592 3.402 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.504 3.113 -4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.801 5.285 -4.084 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.526 5.589 -2.921 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.158 5.059 -5.287 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.679 7.303 -4.252 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.189 8.561 -5.391 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.534 6.680 -6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.416 8.210 -6.799 1.00 0.00 H new ATOM 684 N CYS A 47 -6.417 0.466 -1.754 1.00 0.00 N ATOM 685 CA CYS A 47 -7.467 0.008 -0.852 1.00 0.00 C ATOM 686 C CYS A 47 -8.321 1.178 -0.372 1.00 0.00 C ATOM 687 O CYS A 47 -8.657 1.272 0.808 1.00 0.00 O ATOM 688 CB CYS A 47 -6.857 -0.719 0.348 1.00 0.00 C ATOM 689 SG CYS A 47 -5.498 -1.854 -0.082 1.00 0.00 S ATOM 0 H CYS A 47 -6.569 0.227 -2.734 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.106 -0.684 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.487 0.021 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.640 -1.283 0.854 1.00 0.00 H new ATOM 694 N GLY A 48 -8.669 2.068 -1.297 1.00 0.00 N ATOM 695 CA GLY A 48 -9.480 3.220 -0.949 1.00 0.00 C ATOM 696 C GLY A 48 -10.965 2.939 -1.062 1.00 0.00 C ATOM 697 O GLY A 48 -11.752 3.383 -0.227 1.00 0.00 O ATOM 0 H GLY A 48 -8.404 2.012 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.248 3.529 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.220 4.054 -1.601 1.00 0.00 H new ATOM 701 N GLU A 49 -11.349 2.200 -2.098 1.00 0.00 N ATOM 702 CA GLU A 49 -12.750 1.862 -2.318 1.00 0.00 C ATOM 703 C GLU A 49 -13.117 0.566 -1.602 1.00 0.00 C ATOM 704 O GLU A 49 -12.265 -0.295 -1.376 1.00 0.00 O ATOM 705 CB GLU A 49 -13.037 1.729 -3.815 1.00 0.00 C ATOM 706 CG GLU A 49 -13.023 3.055 -4.557 1.00 0.00 C ATOM 707 CD GLU A 49 -11.707 3.794 -4.407 1.00 0.00 C ATOM 708 OE1 GLU A 49 -10.646 3.146 -4.524 1.00 0.00 O ATOM 709 OE2 GLU A 49 -11.739 5.020 -4.172 1.00 0.00 O ATOM 0 H GLU A 49 -10.709 1.824 -2.798 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.359 2.668 -1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.297 1.065 -4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -14.010 1.257 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -13.217 2.877 -5.615 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -13.833 3.683 -4.186 1.00 0.00 H new ATOM 716 N LYS A 50 -14.390 0.433 -1.245 1.00 0.00 N ATOM 717 CA LYS A 50 -14.871 -0.758 -0.555 1.00 0.00 C ATOM 718 C LYS A 50 -16.204 -1.221 -1.135 1.00 0.00 C ATOM 719 O LYS A 50 -16.888 -0.465 -1.825 1.00 0.00 O ATOM 720 CB LYS A 50 -15.024 -0.478 0.942 1.00 0.00 C ATOM 721 CG LYS A 50 -15.996 0.648 1.254 1.00 0.00 C ATOM 722 CD LYS A 50 -15.983 1.001 2.732 1.00 0.00 C ATOM 723 CE LYS A 50 -16.581 -0.113 3.577 1.00 0.00 C ATOM 724 NZ LYS A 50 -16.536 0.208 5.030 1.00 0.00 N ATOM 0 H LYS A 50 -15.108 1.136 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.137 -1.552 -0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.362 -1.387 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.048 -0.230 1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.736 1.528 0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -17.003 0.354 0.958 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.959 1.192 3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.544 1.922 2.892 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.614 -0.283 3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.038 -1.040 3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.953 -0.576 5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.548 0.346 5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.076 1.079 5.210 1.00 0.00 H new