USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=8 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 53:sc= 0.232! USER MOD Single : A 13 GLN : amide:sc= -7.55! C(o=-7.5!,f=-10!) USER MOD Single : A 15 ASN : amide:sc= -19.5! C(o=-20!,f=-19!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.402 X(o=-0.4,f=-0.17) USER MOD Single : A 27 GLN : amide:sc= -0.539 X(o=-0.54,f=-0.11) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -2.13! C(o=-2.1!,f=-6.2!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -10.2! C(o=-10!,f=-13!) USER MOD Single : A 79 HIS : no HE2:sc= -16.9! C(o=-17!,f=-23!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -1.68 USER MOD Single : A 83 HIS :FLIP no HD1:sc= -0.842 F(o=-2.3,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.474 -1.847 -2.725 1.00 0.00 N ATOM 134 CA THR A 11 0.621 -2.292 -1.874 1.00 0.00 C ATOM 135 C THR A 11 1.954 -1.949 -2.503 1.00 0.00 C ATOM 136 O THR A 11 2.015 -1.220 -3.490 1.00 0.00 O ATOM 137 CB THR A 11 0.547 -3.795 -1.614 1.00 0.00 C ATOM 138 OG1 THR A 11 1.605 -4.205 -0.766 1.00 0.00 O ATOM 139 CG2 THR A 11 0.623 -4.626 -2.876 1.00 0.00 C ATOM 0 HA THR A 11 0.528 -1.772 -0.920 1.00 0.00 H new ATOM 0 HB THR A 11 -0.424 -3.962 -1.148 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.609 -3.652 0.043 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.565 -5.684 -2.619 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.207 -4.366 -3.533 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.566 -4.428 -3.386 1.00 0.00 H new ATOM 147 N LEU A 12 3.015 -2.472 -1.918 1.00 0.00 N ATOM 148 CA LEU A 12 4.357 -2.215 -2.405 1.00 0.00 C ATOM 149 C LEU A 12 4.712 -3.098 -3.579 1.00 0.00 C ATOM 150 O LEU A 12 4.462 -4.302 -3.569 1.00 0.00 O ATOM 151 CB LEU A 12 5.351 -2.423 -1.284 1.00 0.00 C ATOM 152 CG LEU A 12 5.279 -1.371 -0.192 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.922 -1.414 0.489 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.384 -1.598 0.816 1.00 0.00 C ATOM 0 H LEU A 12 2.973 -3.081 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 12 4.395 -1.182 -2.750 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.183 -3.404 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.358 -2.430 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 12 5.410 -0.386 -0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.883 -0.655 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.140 -1.220 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.768 -2.398 0.931 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.326 -0.839 1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.272 -2.586 1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.351 -1.532 0.317 1.00 0.00 H new ATOM 166 N GLN A 13 5.311 -2.487 -4.588 1.00 0.00 N ATOM 167 CA GLN A 13 5.716 -3.222 -5.770 1.00 0.00 C ATOM 168 C GLN A 13 7.210 -3.164 -5.968 1.00 0.00 C ATOM 169 O GLN A 13 7.703 -2.719 -7.003 1.00 0.00 O ATOM 170 CB GLN A 13 5.026 -2.696 -7.002 1.00 0.00 C ATOM 171 CG GLN A 13 3.654 -3.304 -7.237 1.00 0.00 C ATOM 172 CD GLN A 13 3.012 -2.832 -8.528 1.00 0.00 C ATOM 173 OE1 GLN A 13 3.584 -2.023 -9.259 1.00 0.00 O ATOM 174 NE2 GLN A 13 1.818 -3.336 -8.813 1.00 0.00 N ATOM 0 H GLN A 13 5.526 -1.490 -4.611 1.00 0.00 H new ATOM 0 HA GLN A 13 5.422 -4.260 -5.615 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.925 -1.614 -6.918 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.654 -2.891 -7.871 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.742 -4.390 -7.257 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.003 -3.052 -6.400 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.382 -4.004 -8.178 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.337 -3.055 -9.667 1.00 0.00 H new ATOM 183 N GLU A 14 7.901 -3.620 -4.952 1.00 0.00 N ATOM 184 CA GLU A 14 9.362 -3.655 -4.926 1.00 0.00 C ATOM 185 C GLU A 14 9.965 -2.936 -6.120 1.00 0.00 C ATOM 186 O GLU A 14 9.739 -3.294 -7.276 1.00 0.00 O ATOM 187 CB GLU A 14 9.878 -5.086 -4.880 1.00 0.00 C ATOM 188 CG GLU A 14 11.100 -5.265 -3.990 1.00 0.00 C ATOM 189 CD GLU A 14 11.363 -6.718 -3.640 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.773 -7.481 -4.539 1.00 0.00 O ATOM 191 OE2 GLU A 14 11.158 -7.092 -2.465 1.00 0.00 O ATOM 0 H GLU A 14 7.468 -3.985 -4.103 1.00 0.00 H new ATOM 0 HA GLU A 14 9.671 -3.136 -4.019 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.081 -5.739 -4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.126 -5.407 -5.892 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.974 -4.853 -4.494 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.962 -4.694 -3.072 1.00 0.00 H new ATOM 198 N ASN A 15 10.736 -1.925 -5.808 1.00 0.00 N ATOM 199 CA ASN A 15 11.403 -1.111 -6.808 1.00 0.00 C ATOM 200 C ASN A 15 11.926 -1.951 -7.965 1.00 0.00 C ATOM 201 O ASN A 15 12.651 -2.925 -7.762 1.00 0.00 O ATOM 202 CB ASN A 15 12.550 -0.358 -6.165 1.00 0.00 C ATOM 203 CG ASN A 15 12.620 1.081 -6.616 1.00 0.00 C ATOM 204 OD1 ASN A 15 11.952 1.485 -7.568 1.00 0.00 O ATOM 205 ND2 ASN A 15 13.440 1.859 -5.931 1.00 0.00 N ATOM 0 H ASN A 15 10.924 -1.637 -4.848 1.00 0.00 H new ATOM 0 HA ASN A 15 10.672 -0.409 -7.211 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.440 -0.391 -5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.489 -0.857 -6.406 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.541 2.842 -6.184 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.972 1.476 -5.149 1.00 0.00 H new ATOM 212 N PRO A 16 11.582 -1.567 -9.202 1.00 0.00 N ATOM 213 CA PRO A 16 12.034 -2.267 -10.396 1.00 0.00 C ATOM 214 C PRO A 16 13.404 -1.773 -10.837 1.00 0.00 C ATOM 215 O PRO A 16 13.717 -1.740 -12.026 1.00 0.00 O ATOM 216 CB PRO A 16 10.968 -1.895 -11.421 1.00 0.00 C ATOM 217 CG PRO A 16 10.542 -0.517 -11.031 1.00 0.00 C ATOM 218 CD PRO A 16 10.740 -0.405 -9.537 1.00 0.00 C ATOM 0 HA PRO A 16 12.146 -3.341 -10.251 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.368 -1.915 -12.435 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.131 -2.592 -11.394 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.133 0.233 -11.557 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.499 -0.345 -11.297 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.227 0.532 -9.268 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.789 -0.434 -9.005 1.00 0.00 H new ATOM 226 N PHE A 17 14.208 -1.377 -9.858 1.00 0.00 N ATOM 227 CA PHE A 17 15.545 -0.868 -10.116 1.00 0.00 C ATOM 228 C PHE A 17 16.478 -1.210 -8.969 1.00 0.00 C ATOM 229 O PHE A 17 17.530 -1.821 -9.156 1.00 0.00 O ATOM 230 CB PHE A 17 15.506 0.647 -10.275 1.00 0.00 C ATOM 231 CG PHE A 17 16.855 1.242 -10.549 1.00 0.00 C ATOM 232 CD1 PHE A 17 17.673 0.699 -11.525 1.00 0.00 C ATOM 233 CD2 PHE A 17 17.307 2.334 -9.828 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.919 1.236 -11.781 1.00 0.00 C ATOM 235 CE2 PHE A 17 18.554 2.877 -10.079 1.00 0.00 C ATOM 236 CZ PHE A 17 19.360 2.326 -11.058 1.00 0.00 C ATOM 0 H PHE A 17 13.952 -1.400 -8.871 1.00 0.00 H new ATOM 0 HA PHE A 17 15.910 -1.331 -11.033 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.829 0.904 -11.090 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.096 1.092 -9.368 1.00 0.00 H new ATOM 0 HD1 PHE A 17 17.333 -0.154 -12.093 1.00 0.00 H new ATOM 0 HD2 PHE A 17 16.680 2.766 -9.062 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.548 0.804 -12.546 1.00 0.00 H new ATOM 0 HE2 PHE A 17 18.897 3.729 -9.512 1.00 0.00 H new ATOM 0 HZ PHE A 17 20.334 2.748 -11.257 1.00 0.00 H new ATOM 246 N PHE A 18 16.074 -0.793 -7.782 1.00 0.00 N ATOM 247 CA PHE A 18 16.853 -1.027 -6.578 1.00 0.00 C ATOM 248 C PHE A 18 16.826 -2.497 -6.194 1.00 0.00 C ATOM 249 O PHE A 18 17.738 -2.993 -5.534 1.00 0.00 O ATOM 250 CB PHE A 18 16.296 -0.190 -5.433 1.00 0.00 C ATOM 251 CG PHE A 18 17.334 0.618 -4.711 1.00 0.00 C ATOM 252 CD1 PHE A 18 18.364 -0.005 -4.029 1.00 0.00 C ATOM 253 CD2 PHE A 18 17.275 2.002 -4.713 1.00 0.00 C ATOM 254 CE1 PHE A 18 19.320 0.737 -3.362 1.00 0.00 C ATOM 255 CE2 PHE A 18 18.227 2.749 -4.047 1.00 0.00 C ATOM 256 CZ PHE A 18 19.251 2.117 -3.370 1.00 0.00 C ATOM 0 H PHE A 18 15.203 -0.286 -7.625 1.00 0.00 H new ATOM 0 HA PHE A 18 17.885 -0.738 -6.775 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.533 0.483 -5.825 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.802 -0.850 -4.720 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.421 -1.083 -4.018 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.476 2.502 -5.241 1.00 0.00 H new ATOM 0 HE1 PHE A 18 20.120 0.239 -2.835 1.00 0.00 H new ATOM 0 HE2 PHE A 18 18.170 3.827 -4.056 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.996 2.700 -2.848 1.00 0.00 H new ATOM 266 N SER A 19 15.766 -3.184 -6.604 1.00 0.00 N ATOM 267 CA SER A 19 15.611 -4.600 -6.294 1.00 0.00 C ATOM 268 C SER A 19 16.866 -5.381 -6.670 1.00 0.00 C ATOM 269 O SER A 19 16.927 -6.008 -7.728 1.00 0.00 O ATOM 270 CB SER A 19 14.393 -5.175 -7.023 1.00 0.00 C ATOM 271 OG SER A 19 14.194 -6.537 -6.688 1.00 0.00 O ATOM 0 H SER A 19 15.003 -2.785 -7.151 1.00 0.00 H new ATOM 0 HA SER A 19 15.457 -4.696 -5.219 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.505 -4.600 -6.763 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.531 -5.079 -8.100 1.00 0.00 H new ATOM 0 HG SER A 19 13.410 -6.880 -7.165 1.00 0.00 H new ATOM 277 N GLN A 20 17.867 -5.337 -5.796 1.00 0.00 N ATOM 278 CA GLN A 20 19.125 -6.035 -6.034 1.00 0.00 C ATOM 279 C GLN A 20 19.430 -7.012 -4.908 1.00 0.00 C ATOM 280 O GLN A 20 18.913 -6.879 -3.799 1.00 0.00 O ATOM 281 CB GLN A 20 20.273 -5.032 -6.163 1.00 0.00 C ATOM 282 CG GLN A 20 20.034 -3.960 -7.212 1.00 0.00 C ATOM 283 CD GLN A 20 20.185 -4.488 -8.625 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.135 -4.147 -9.330 1.00 0.00 O ATOM 285 NE2 GLN A 20 19.246 -5.328 -9.047 1.00 0.00 N ATOM 0 H GLN A 20 17.831 -4.824 -4.915 1.00 0.00 H new ATOM 0 HA GLN A 20 19.025 -6.594 -6.964 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.435 -4.553 -5.197 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.188 -5.571 -6.409 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.032 -3.549 -7.086 1.00 0.00 H new ATOM 0 HG3 GLN A 20 20.736 -3.141 -7.057 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.476 -5.584 -8.429 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.296 -5.717 -9.989 1.00 0.00 H new ATOM 294 N PRO A 21 20.286 -8.006 -5.181 1.00 0.00 N ATOM 295 CA PRO A 21 20.675 -9.012 -4.189 1.00 0.00 C ATOM 296 C PRO A 21 21.141 -8.374 -2.886 1.00 0.00 C ATOM 297 O PRO A 21 22.340 -8.290 -2.618 1.00 0.00 O ATOM 298 CB PRO A 21 21.830 -9.750 -4.868 1.00 0.00 C ATOM 299 CG PRO A 21 21.576 -9.582 -6.327 1.00 0.00 C ATOM 300 CD PRO A 21 20.946 -8.225 -6.480 1.00 0.00 C ATOM 0 HA PRO A 21 19.845 -9.662 -3.912 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.793 -9.328 -4.582 1.00 0.00 H new ATOM 0 HB3 PRO A 21 21.848 -10.803 -4.587 1.00 0.00 H new ATOM 0 HG2 PRO A 21 22.504 -9.649 -6.896 1.00 0.00 H new ATOM 0 HG3 PRO A 21 20.916 -10.364 -6.701 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.691 -7.457 -6.686 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.231 -8.204 -7.302 1.00 0.00 H new ATOM 308 N GLY A 22 20.186 -7.920 -2.082 1.00 0.00 N ATOM 309 CA GLY A 22 20.514 -7.290 -0.818 1.00 0.00 C ATOM 310 C GLY A 22 19.663 -6.070 -0.538 1.00 0.00 C ATOM 311 O GLY A 22 19.570 -5.621 0.605 1.00 0.00 O ATOM 0 H GLY A 22 19.188 -7.978 -2.284 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.384 -8.012 -0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.565 -7.002 -0.822 1.00 0.00 H new ATOM 315 N ALA A 23 19.045 -5.524 -1.580 1.00 0.00 N ATOM 316 CA ALA A 23 18.207 -4.342 -1.427 1.00 0.00 C ATOM 317 C ALA A 23 17.048 -4.346 -2.399 1.00 0.00 C ATOM 318 O ALA A 23 17.200 -4.088 -3.592 1.00 0.00 O ATOM 319 CB ALA A 23 19.045 -3.086 -1.584 1.00 0.00 C ATOM 0 H ALA A 23 19.108 -5.879 -2.534 1.00 0.00 H new ATOM 0 HA ALA A 23 17.781 -4.358 -0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.410 -2.208 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.826 -3.072 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.502 -3.075 -2.573 1.00 0.00 H new ATOM 325 N PRO A 24 15.874 -4.684 -1.875 1.00 0.00 N ATOM 326 CA PRO A 24 14.644 -4.790 -2.619 1.00 0.00 C ATOM 327 C PRO A 24 13.681 -3.645 -2.367 1.00 0.00 C ATOM 328 O PRO A 24 12.586 -3.845 -1.843 1.00 0.00 O ATOM 329 CB PRO A 24 14.104 -6.093 -2.044 1.00 0.00 C ATOM 330 CG PRO A 24 14.588 -6.121 -0.615 1.00 0.00 C ATOM 331 CD PRO A 24 15.646 -5.057 -0.485 1.00 0.00 C ATOM 0 HA PRO A 24 14.783 -4.762 -3.700 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.016 -6.124 -2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.473 -6.953 -2.602 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.765 -5.932 0.074 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.994 -7.101 -0.365 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.304 -4.212 0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.551 -5.437 -0.011 1.00 0.00 H new ATOM 339 N ILE A 25 14.096 -2.453 -2.756 1.00 0.00 N ATOM 340 CA ILE A 25 13.297 -1.267 -2.605 1.00 0.00 C ATOM 341 C ILE A 25 11.842 -1.487 -2.989 1.00 0.00 C ATOM 342 O ILE A 25 11.416 -2.618 -3.212 1.00 0.00 O ATOM 343 CB ILE A 25 13.918 -0.161 -3.432 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.258 0.157 -2.830 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.044 1.072 -3.407 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.129 0.414 -1.358 1.00 0.00 C ATOM 0 H ILE A 25 15.005 -2.288 -3.188 1.00 0.00 H new ATOM 0 HA ILE A 25 13.286 -0.988 -1.551 1.00 0.00 H new ATOM 0 HB ILE A 25 14.022 -0.481 -4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.945 -0.672 -3.001 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.685 1.031 -3.321 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.505 1.857 -4.006 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.063 0.831 -3.817 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.932 1.418 -2.379 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.110 0.642 -0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.459 1.258 -1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.724 -0.471 -0.868 1.00 0.00 H new ATOM 358 N LEU A 26 11.061 -0.411 -2.982 1.00 0.00 N ATOM 359 CA LEU A 26 9.639 -0.513 -3.234 1.00 0.00 C ATOM 360 C LEU A 26 9.024 0.717 -3.851 1.00 0.00 C ATOM 361 O LEU A 26 9.693 1.584 -4.403 1.00 0.00 O ATOM 362 CB LEU A 26 8.996 -0.731 -1.894 1.00 0.00 C ATOM 363 CG LEU A 26 10.021 -0.964 -0.806 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.480 -0.572 0.552 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.485 -2.411 -0.801 1.00 0.00 C ATOM 0 H LEU A 26 11.394 0.537 -2.804 1.00 0.00 H new ATOM 0 HA LEU A 26 9.480 -1.320 -3.949 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.387 0.136 -1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.324 -1.588 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 26 10.881 -0.329 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.240 -0.751 1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.215 0.485 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.595 -1.167 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.222 -2.554 -0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.632 -3.066 -0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.935 -2.652 -1.764 1.00 0.00 H new ATOM 377 N GLN A 27 7.713 0.755 -3.717 1.00 0.00 N ATOM 378 CA GLN A 27 6.910 1.861 -4.220 1.00 0.00 C ATOM 379 C GLN A 27 5.451 1.443 -4.387 1.00 0.00 C ATOM 380 O GLN A 27 5.017 1.067 -5.475 1.00 0.00 O ATOM 381 CB GLN A 27 7.485 2.377 -5.539 1.00 0.00 C ATOM 382 CG GLN A 27 6.505 3.207 -6.351 1.00 0.00 C ATOM 383 CD GLN A 27 6.971 4.638 -6.540 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.824 5.214 -7.618 1.00 0.00 O ATOM 385 NE2 GLN A 27 7.537 5.219 -5.488 1.00 0.00 N ATOM 0 H GLN A 27 7.171 0.023 -3.258 1.00 0.00 H new ATOM 0 HA GLN A 27 6.943 2.670 -3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.369 2.978 -5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.812 1.528 -6.139 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.363 2.743 -7.327 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.535 3.207 -5.854 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.638 4.703 -4.614 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.870 6.181 -5.554 1.00 0.00 H new ATOM 394 N CYS A 28 4.709 1.507 -3.284 1.00 0.00 N ATOM 395 CA CYS A 28 3.298 1.131 -3.266 1.00 0.00 C ATOM 396 C CYS A 28 2.660 1.332 -4.640 1.00 0.00 C ATOM 397 O CYS A 28 2.477 2.464 -5.086 1.00 0.00 O ATOM 398 CB CYS A 28 2.522 1.940 -2.216 1.00 0.00 C ATOM 399 SG CYS A 28 1.628 0.912 -0.997 1.00 0.00 S ATOM 0 H CYS A 28 5.067 1.820 -2.381 1.00 0.00 H new ATOM 0 HA CYS A 28 3.248 0.074 -3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.218 2.591 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.807 2.586 -2.726 1.00 0.00 H new ATOM 404 N MET A 29 2.321 0.232 -5.307 1.00 0.00 N ATOM 405 CA MET A 29 1.705 0.308 -6.629 1.00 0.00 C ATOM 406 C MET A 29 0.414 -0.505 -6.683 1.00 0.00 C ATOM 407 O MET A 29 0.442 -1.736 -6.698 1.00 0.00 O ATOM 408 CB MET A 29 2.679 -0.184 -7.699 1.00 0.00 C ATOM 409 CG MET A 29 3.571 0.912 -8.263 1.00 0.00 C ATOM 410 SD MET A 29 2.641 2.372 -8.767 1.00 0.00 S ATOM 411 CE MET A 29 3.422 2.746 -10.335 1.00 0.00 C ATOM 0 H MET A 29 2.461 -0.716 -4.957 1.00 0.00 H new ATOM 0 HA MET A 29 1.459 1.352 -6.824 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.306 -0.968 -7.274 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.113 -0.635 -8.514 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.309 1.197 -7.513 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.121 0.523 -9.120 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.955 3.628 -10.773 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.483 2.938 -10.176 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.304 1.899 -11.011 1.00 0.00 H new ATOM 894 N VAL A 61 -0.506 5.276 0.830 1.00 0.00 N ATOM 895 CA VAL A 61 0.485 6.303 1.150 1.00 0.00 C ATOM 896 C VAL A 61 1.465 5.794 2.204 1.00 0.00 C ATOM 897 O VAL A 61 1.534 6.331 3.309 1.00 0.00 O ATOM 898 CB VAL A 61 -0.166 7.604 1.661 1.00 0.00 C ATOM 899 CG1 VAL A 61 -0.960 7.345 2.932 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.897 8.669 1.894 1.00 0.00 C ATOM 0 HA VAL A 61 1.014 6.525 0.223 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.858 7.968 0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.411 8.276 3.275 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.744 6.615 2.729 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.295 6.958 3.704 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.424 9.582 2.255 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.612 8.313 2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.417 8.875 0.958 1.00 0.00 H new ATOM 910 N ALA A 62 2.211 4.747 1.850 1.00 0.00 N ATOM 911 CA ALA A 62 3.192 4.132 2.749 1.00 0.00 C ATOM 912 C ALA A 62 3.080 4.652 4.180 1.00 0.00 C ATOM 913 O ALA A 62 3.439 5.793 4.471 1.00 0.00 O ATOM 914 CB ALA A 62 4.606 4.337 2.229 1.00 0.00 C ATOM 0 H ALA A 62 2.154 4.301 0.934 1.00 0.00 H new ATOM 0 HA ALA A 62 2.969 3.065 2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.316 3.872 2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.701 3.882 1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.816 5.404 2.158 1.00 0.00 H new ATOM 920 N LYS A 63 2.614 3.785 5.071 1.00 0.00 N ATOM 921 CA LYS A 63 2.486 4.119 6.476 1.00 0.00 C ATOM 922 C LYS A 63 3.837 4.548 7.008 1.00 0.00 C ATOM 923 O LYS A 63 3.960 5.530 7.740 1.00 0.00 O ATOM 924 CB LYS A 63 1.995 2.902 7.254 1.00 0.00 C ATOM 925 CG LYS A 63 1.553 3.228 8.669 1.00 0.00 C ATOM 926 CD LYS A 63 1.772 2.050 9.606 1.00 0.00 C ATOM 927 CE LYS A 63 0.457 1.406 10.016 1.00 0.00 C ATOM 928 NZ LYS A 63 0.658 0.336 11.034 1.00 0.00 N ATOM 0 H LYS A 63 2.317 2.837 4.838 1.00 0.00 H new ATOM 0 HA LYS A 63 1.768 4.931 6.593 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.162 2.449 6.717 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.792 2.159 7.292 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.107 4.093 9.034 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.498 3.502 8.668 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.404 1.308 9.117 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.305 2.386 10.495 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.211 2.168 10.417 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.031 0.984 9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.261 -0.079 11.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.275 -0.404 10.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.100 0.743 11.883 1.00 0.00 H new ATOM 942 N SER A 64 4.849 3.798 6.605 1.00 0.00 N ATOM 943 CA SER A 64 6.216 4.073 6.995 1.00 0.00 C ATOM 944 C SER A 64 7.132 3.813 5.812 1.00 0.00 C ATOM 945 O SER A 64 7.054 2.761 5.177 1.00 0.00 O ATOM 946 CB SER A 64 6.627 3.212 8.190 1.00 0.00 C ATOM 947 OG SER A 64 5.699 3.336 9.253 1.00 0.00 O ATOM 0 H SER A 64 4.743 2.984 6.000 1.00 0.00 H new ATOM 0 HA SER A 64 6.298 5.117 7.297 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.696 2.168 7.883 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.618 3.509 8.532 1.00 0.00 H new ATOM 0 HG SER A 64 5.984 2.774 10.004 1.00 0.00 H new ATOM 953 N TYR A 65 7.972 4.781 5.495 1.00 0.00 N ATOM 954 CA TYR A 65 8.866 4.654 4.356 1.00 0.00 C ATOM 955 C TYR A 65 10.322 4.614 4.758 1.00 0.00 C ATOM 956 O TYR A 65 10.710 5.131 5.806 1.00 0.00 O ATOM 957 CB TYR A 65 8.673 5.836 3.419 1.00 0.00 C ATOM 958 CG TYR A 65 8.443 7.144 4.143 1.00 0.00 C ATOM 959 CD1 TYR A 65 9.513 7.885 4.632 1.00 0.00 C ATOM 960 CD2 TYR A 65 7.158 7.637 4.345 1.00 0.00 C ATOM 961 CE1 TYR A 65 9.311 9.077 5.301 1.00 0.00 C ATOM 962 CE2 TYR A 65 6.948 8.829 5.013 1.00 0.00 C ATOM 963 CZ TYR A 65 8.027 9.544 5.489 1.00 0.00 C ATOM 964 OH TYR A 65 7.822 10.731 6.156 1.00 0.00 O ATOM 0 H TYR A 65 8.055 5.660 6.006 1.00 0.00 H new ATOM 0 HA TYR A 65 8.617 3.711 3.869 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.552 5.932 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.824 5.637 2.765 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.520 7.522 4.486 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.311 7.080 3.974 1.00 0.00 H new ATOM 0 HE1 TYR A 65 10.154 9.640 5.675 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.944 9.198 5.161 1.00 0.00 H new ATOM 0 HH TYR A 65 6.861 10.918 6.203 1.00 0.00 H new ATOM 974 N ASN A 66 11.136 4.050 3.878 1.00 0.00 N ATOM 975 CA ASN A 66 12.575 4.013 4.112 1.00 0.00 C ATOM 976 C ASN A 66 13.264 4.630 2.917 1.00 0.00 C ATOM 977 O ASN A 66 14.403 4.315 2.572 1.00 0.00 O ATOM 978 CB ASN A 66 13.070 2.592 4.361 1.00 0.00 C ATOM 979 CG ASN A 66 13.622 2.406 5.762 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.870 2.340 6.734 1.00 0.00 O ATOM 981 ND2 ASN A 66 14.944 2.327 5.872 1.00 0.00 N ATOM 0 H ASN A 66 10.832 3.617 3.006 1.00 0.00 H new ATOM 0 HA ASN A 66 12.810 4.582 5.012 1.00 0.00 H new ATOM 0 HB2 ASN A 66 12.250 1.892 4.201 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.844 2.348 3.634 1.00 0.00 H new ATOM 0 HD21 ASN A 66 15.373 2.207 6.789 1.00 0.00 H new ATOM 0 HD22 ASN A 66 15.530 2.387 5.039 1.00 0.00 H new ATOM 988 N ARG A 67 12.510 5.520 2.309 1.00 0.00 N ATOM 989 CA ARG A 67 12.920 6.269 1.127 1.00 0.00 C ATOM 990 C ARG A 67 14.386 6.054 0.799 1.00 0.00 C ATOM 991 O ARG A 67 15.278 6.611 1.440 1.00 0.00 O ATOM 992 CB ARG A 67 12.646 7.746 1.346 1.00 0.00 C ATOM 993 CG ARG A 67 12.971 8.176 2.751 1.00 0.00 C ATOM 994 CD ARG A 67 13.217 9.675 2.843 1.00 0.00 C ATOM 995 NE ARG A 67 11.992 10.443 2.639 1.00 0.00 N ATOM 996 CZ ARG A 67 11.970 11.682 2.155 1.00 0.00 C ATOM 997 NH1 ARG A 67 13.100 12.284 1.811 1.00 0.00 N ATOM 998 NH2 ARG A 67 10.818 12.318 2.008 1.00 0.00 N ATOM 0 H ARG A 67 11.569 5.753 2.627 1.00 0.00 H new ATOM 0 HA ARG A 67 12.341 5.904 0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.236 8.333 0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.597 7.955 1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 67 12.150 7.901 3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 67 13.855 7.641 3.099 1.00 0.00 H new ATOM 0 HD2 ARG A 67 13.637 9.914 3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 67 13.957 9.968 2.098 1.00 0.00 H new ATOM 0 HE ARG A 67 11.103 10.005 2.881 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.990 11.797 1.917 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.079 13.234 1.440 1.00 0.00 H new ATOM 0 HH21 ARG A 67 9.945 11.858 2.266 1.00 0.00 H new ATOM 0 HH22 ARG A 67 10.804 13.268 1.637 1.00 0.00 H new ATOM 1012 N VAL A 68 14.610 5.245 -0.214 1.00 0.00 N ATOM 1013 CA VAL A 68 15.953 4.932 -0.677 1.00 0.00 C ATOM 1014 C VAL A 68 16.260 5.686 -1.956 1.00 0.00 C ATOM 1015 O VAL A 68 16.766 5.114 -2.923 1.00 0.00 O ATOM 1016 CB VAL A 68 16.115 3.424 -0.934 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.533 2.621 0.218 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.459 3.027 -2.255 1.00 0.00 C ATOM 0 H VAL A 68 13.869 4.784 -0.742 1.00 0.00 H new ATOM 0 HA VAL A 68 16.649 5.235 0.106 1.00 0.00 H new ATOM 0 HB VAL A 68 17.180 3.201 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.657 1.557 0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.052 2.880 1.141 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.472 2.850 0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.586 1.957 -2.417 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.396 3.265 -2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.927 3.575 -3.073 1.00 0.00 H new ATOM 1028 N THR A 69 15.931 6.967 -1.955 1.00 0.00 N ATOM 1029 CA THR A 69 16.140 7.815 -3.117 1.00 0.00 C ATOM 1030 C THR A 69 17.101 7.181 -4.107 1.00 0.00 C ATOM 1031 O THR A 69 18.261 6.919 -3.792 1.00 0.00 O ATOM 1032 CB THR A 69 16.659 9.191 -2.722 1.00 0.00 C ATOM 1033 OG1 THR A 69 15.670 9.924 -2.023 1.00 0.00 O ATOM 1034 CG2 THR A 69 17.085 10.009 -3.923 1.00 0.00 C ATOM 0 H THR A 69 15.515 7.445 -1.156 1.00 0.00 H new ATOM 0 HA THR A 69 15.167 7.929 -3.594 1.00 0.00 H new ATOM 0 HB THR A 69 17.525 9.015 -2.084 1.00 0.00 H new ATOM 0 HG1 THR A 69 16.027 10.803 -1.778 1.00 0.00 H new ATOM 0 HG21 THR A 69 17.448 10.982 -3.591 1.00 0.00 H new ATOM 0 HG22 THR A 69 17.881 9.487 -4.455 1.00 0.00 H new ATOM 0 HG23 THR A 69 16.234 10.147 -4.589 1.00 0.00 H new ATOM 1042 N VAL A 70 16.602 6.942 -5.305 1.00 0.00 N ATOM 1043 CA VAL A 70 17.401 6.340 -6.358 1.00 0.00 C ATOM 1044 C VAL A 70 17.640 7.302 -7.496 1.00 0.00 C ATOM 1045 O VAL A 70 17.484 8.515 -7.361 1.00 0.00 O ATOM 1046 CB VAL A 70 16.743 5.079 -6.940 1.00 0.00 C ATOM 1047 CG1 VAL A 70 17.694 3.896 -6.862 1.00 0.00 C ATOM 1048 CG2 VAL A 70 15.429 4.770 -6.235 1.00 0.00 C ATOM 0 H VAL A 70 15.642 7.157 -5.575 1.00 0.00 H new ATOM 0 HA VAL A 70 18.347 6.073 -5.887 1.00 0.00 H new ATOM 0 HB VAL A 70 16.518 5.268 -7.990 1.00 0.00 H new ATOM 0 HG11 VAL A 70 17.211 3.012 -7.279 1.00 0.00 H new ATOM 0 HG12 VAL A 70 18.597 4.117 -7.430 1.00 0.00 H new ATOM 0 HG13 VAL A 70 17.957 3.709 -5.821 1.00 0.00 H new ATOM 0 HG21 VAL A 70 14.986 3.873 -6.668 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.615 4.607 -5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 70 14.744 5.609 -6.359 1.00 0.00 H new ATOM 1058 N MET A 71 18.037 6.728 -8.615 1.00 0.00 N ATOM 1059 CA MET A 71 18.330 7.486 -9.814 1.00 0.00 C ATOM 1060 C MET A 71 17.510 8.763 -9.892 1.00 0.00 C ATOM 1061 O MET A 71 16.403 8.840 -9.360 1.00 0.00 O ATOM 1062 CB MET A 71 18.086 6.636 -11.054 1.00 0.00 C ATOM 1063 CG MET A 71 19.293 5.805 -11.448 1.00 0.00 C ATOM 1064 SD MET A 71 19.143 5.092 -13.096 1.00 0.00 S ATOM 1065 CE MET A 71 20.507 5.896 -13.934 1.00 0.00 C ATOM 0 H MET A 71 18.165 5.721 -8.718 1.00 0.00 H new ATOM 0 HA MET A 71 19.382 7.767 -9.770 1.00 0.00 H new ATOM 0 HB2 MET A 71 17.239 5.974 -10.874 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.812 7.286 -11.885 1.00 0.00 H new ATOM 0 HG2 MET A 71 20.186 6.428 -11.407 1.00 0.00 H new ATOM 0 HG3 MET A 71 19.429 5.004 -10.722 1.00 0.00 H new ATOM 0 HE1 MET A 71 20.548 5.558 -14.969 1.00 0.00 H new ATOM 0 HE2 MET A 71 20.363 6.976 -13.911 1.00 0.00 H new ATOM 0 HE3 MET A 71 21.441 5.644 -13.433 1.00 0.00 H new ATOM 1075 N GLY A 72 18.066 9.767 -10.561 1.00 0.00 N ATOM 1076 CA GLY A 72 17.379 11.032 -10.697 1.00 0.00 C ATOM 1077 C GLY A 72 16.747 11.476 -9.395 1.00 0.00 C ATOM 1078 O GLY A 72 15.790 12.248 -9.390 1.00 0.00 O ATOM 0 H GLY A 72 18.981 9.725 -11.011 1.00 0.00 H new ATOM 0 HA2 GLY A 72 18.083 11.792 -11.036 1.00 0.00 H new ATOM 0 HA3 GLY A 72 16.609 10.946 -11.463 1.00 0.00 H new ATOM 1082 N GLY A 73 17.286 10.979 -8.286 1.00 0.00 N ATOM 1083 CA GLY A 73 16.761 11.328 -6.982 1.00 0.00 C ATOM 1084 C GLY A 73 15.441 10.646 -6.697 1.00 0.00 C ATOM 1085 O GLY A 73 14.610 11.170 -5.956 1.00 0.00 O ATOM 0 H GLY A 73 18.080 10.339 -8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 73 17.484 11.051 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 73 16.630 12.408 -6.922 1.00 0.00 H new ATOM 1089 N PHE A 74 15.246 9.473 -7.289 1.00 0.00 N ATOM 1090 CA PHE A 74 14.016 8.718 -7.095 1.00 0.00 C ATOM 1091 C PHE A 74 13.617 8.724 -5.626 1.00 0.00 C ATOM 1092 O PHE A 74 14.384 9.162 -4.773 1.00 0.00 O ATOM 1093 CB PHE A 74 14.187 7.282 -7.593 1.00 0.00 C ATOM 1094 CG PHE A 74 14.002 7.137 -9.078 1.00 0.00 C ATOM 1095 CD1 PHE A 74 12.809 7.504 -9.682 1.00 0.00 C ATOM 1096 CD2 PHE A 74 15.023 6.638 -9.870 1.00 0.00 C ATOM 1097 CE1 PHE A 74 12.639 7.373 -11.047 1.00 0.00 C ATOM 1098 CE2 PHE A 74 14.859 6.505 -11.235 1.00 0.00 C ATOM 1099 CZ PHE A 74 13.665 6.873 -11.825 1.00 0.00 C ATOM 0 H PHE A 74 15.924 9.026 -7.906 1.00 0.00 H new ATOM 0 HA PHE A 74 13.223 9.193 -7.673 1.00 0.00 H new ATOM 0 HB2 PHE A 74 15.182 6.928 -7.322 1.00 0.00 H new ATOM 0 HB3 PHE A 74 13.470 6.640 -7.081 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.004 7.897 -9.079 1.00 0.00 H new ATOM 0 HD2 PHE A 74 15.959 6.349 -9.415 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.705 7.661 -11.505 1.00 0.00 H new ATOM 0 HE2 PHE A 74 15.663 6.114 -11.841 1.00 0.00 H new ATOM 0 HZ PHE A 74 13.534 6.770 -12.892 1.00 0.00 H new ATOM 1109 N LYS A 75 12.411 8.242 -5.336 1.00 0.00 N ATOM 1110 CA LYS A 75 11.921 8.203 -3.963 1.00 0.00 C ATOM 1111 C LYS A 75 10.889 7.093 -3.773 1.00 0.00 C ATOM 1112 O LYS A 75 9.694 7.297 -3.992 1.00 0.00 O ATOM 1113 CB LYS A 75 11.307 9.554 -3.580 1.00 0.00 C ATOM 1114 CG LYS A 75 12.182 10.745 -3.940 1.00 0.00 C ATOM 1115 CD LYS A 75 12.005 11.889 -2.955 1.00 0.00 C ATOM 1116 CE LYS A 75 10.540 12.243 -2.764 1.00 0.00 C ATOM 1117 NZ LYS A 75 10.366 13.419 -1.867 1.00 0.00 N ATOM 0 H LYS A 75 11.759 7.875 -6.030 1.00 0.00 H new ATOM 0 HA LYS A 75 12.770 7.995 -3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.343 9.659 -4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.116 9.566 -2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.227 10.437 -3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.935 11.088 -4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 75 12.441 11.614 -1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.548 12.764 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 75 10.088 12.455 -3.733 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.011 11.386 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.353 13.629 -1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 10.774 13.208 -0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.849 14.243 -2.278 1.00 0.00 H new ATOM 1131 N VAL A 76 11.360 5.927 -3.346 1.00 0.00 N ATOM 1132 CA VAL A 76 10.485 4.782 -3.099 1.00 0.00 C ATOM 1133 C VAL A 76 10.071 4.764 -1.669 1.00 0.00 C ATOM 1134 O VAL A 76 9.606 3.745 -1.158 1.00 0.00 O ATOM 1135 CB VAL A 76 11.209 3.451 -3.375 1.00 0.00 C ATOM 1136 CG1 VAL A 76 11.491 3.304 -4.859 1.00 0.00 C ATOM 1137 CG2 VAL A 76 12.501 3.460 -2.570 1.00 0.00 C ATOM 0 H VAL A 76 12.347 5.747 -3.162 1.00 0.00 H new ATOM 0 HA VAL A 76 9.627 4.883 -3.764 1.00 0.00 H new ATOM 0 HB VAL A 76 10.590 2.604 -3.079 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.003 2.359 -5.040 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.551 3.319 -5.411 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.121 4.128 -5.193 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.043 2.530 -2.741 1.00 0.00 H new ATOM 0 HG22 VAL A 76 13.119 4.302 -2.883 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.268 3.555 -1.509 1.00 0.00 H new ATOM 1147 N GLU A 77 10.276 5.888 -1.025 1.00 0.00 N ATOM 1148 CA GLU A 77 9.967 6.002 0.390 1.00 0.00 C ATOM 1149 C GLU A 77 9.999 4.602 0.949 1.00 0.00 C ATOM 1150 O GLU A 77 9.092 4.179 1.660 1.00 0.00 O ATOM 1151 CB GLU A 77 8.590 6.640 0.595 1.00 0.00 C ATOM 1152 CG GLU A 77 7.847 6.911 -0.704 1.00 0.00 C ATOM 1153 CD GLU A 77 8.155 8.278 -1.281 1.00 0.00 C ATOM 1154 OE1 GLU A 77 8.606 9.157 -0.517 1.00 0.00 O ATOM 1155 OE2 GLU A 77 7.945 8.469 -2.497 1.00 0.00 O ATOM 0 H GLU A 77 10.653 6.735 -1.450 1.00 0.00 H new ATOM 0 HA GLU A 77 10.688 6.642 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.984 5.985 1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 77 8.710 7.577 1.138 1.00 0.00 H new ATOM 0 HG2 GLU A 77 8.110 6.146 -1.434 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.774 6.829 -0.528 1.00 0.00 H new ATOM 1162 N ASN A 78 11.032 3.859 0.529 1.00 0.00 N ATOM 1163 CA ASN A 78 11.156 2.461 0.884 1.00 0.00 C ATOM 1164 C ASN A 78 9.961 2.083 1.706 1.00 0.00 C ATOM 1165 O ASN A 78 10.036 2.004 2.931 1.00 0.00 O ATOM 1166 CB ASN A 78 12.390 2.124 1.677 1.00 0.00 C ATOM 1167 CG ASN A 78 12.307 0.673 2.070 1.00 0.00 C ATOM 1168 OD1 ASN A 78 11.413 0.275 2.811 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.226 -0.119 1.576 1.00 0.00 N ATOM 0 H ASN A 78 11.788 4.214 -0.057 1.00 0.00 H new ATOM 0 HA ASN A 78 11.227 1.908 -0.053 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.286 2.308 1.084 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.458 2.756 2.563 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.218 -1.113 1.803 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.949 0.259 0.964 1.00 0.00 H new ATOM 1174 N HIS A 79 8.845 1.923 1.052 1.00 0.00 N ATOM 1175 CA HIS A 79 7.641 1.632 1.768 1.00 0.00 C ATOM 1176 C HIS A 79 7.835 0.508 2.746 1.00 0.00 C ATOM 1177 O HIS A 79 7.823 -0.670 2.409 1.00 0.00 O ATOM 1178 CB HIS A 79 6.487 1.383 0.823 1.00 0.00 C ATOM 1179 CG HIS A 79 6.215 2.595 0.021 1.00 0.00 C ATOM 1180 ND1 HIS A 79 5.185 2.728 -0.864 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.901 3.756 -0.010 1.00 0.00 C ATOM 1182 CE1 HIS A 79 5.274 3.948 -1.411 1.00 0.00 C ATOM 1183 NE2 HIS A 79 6.302 4.616 -0.922 1.00 0.00 N ATOM 0 H HIS A 79 8.746 1.988 0.039 1.00 0.00 H new ATOM 0 HA HIS A 79 7.383 2.512 2.357 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.721 0.547 0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.598 1.105 1.388 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.475 2.025 -1.072 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.777 3.981 0.580 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.593 4.334 -2.155 1.00 0.00 H new ATOM 1191 N THR A 80 8.019 0.911 3.974 1.00 0.00 N ATOM 1192 CA THR A 80 8.218 -0.021 5.054 1.00 0.00 C ATOM 1193 C THR A 80 6.874 -0.356 5.700 1.00 0.00 C ATOM 1194 O THR A 80 6.791 -1.201 6.591 1.00 0.00 O ATOM 1195 CB THR A 80 9.211 0.577 6.045 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.557 1.450 6.946 1.00 0.00 O ATOM 1197 CG2 THR A 80 10.313 1.358 5.347 1.00 0.00 C ATOM 0 H THR A 80 8.035 1.891 4.255 1.00 0.00 H new ATOM 0 HA THR A 80 8.636 -0.958 4.685 1.00 0.00 H new ATOM 0 HB THR A 80 9.653 -0.263 6.582 1.00 0.00 H new ATOM 0 HG1 THR A 80 9.211 1.822 7.574 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.997 1.766 6.091 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.860 0.695 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.873 2.173 4.773 1.00 0.00 H new ATOM 1205 N ALA A 81 5.814 0.307 5.215 1.00 0.00 N ATOM 1206 CA ALA A 81 4.463 0.088 5.698 1.00 0.00 C ATOM 1207 C ALA A 81 3.490 0.893 4.843 1.00 0.00 C ATOM 1208 O ALA A 81 3.681 2.089 4.661 1.00 0.00 O ATOM 1209 CB ALA A 81 4.352 0.479 7.164 1.00 0.00 C ATOM 0 H ALA A 81 5.880 1.008 4.477 1.00 0.00 H new ATOM 0 HA ALA A 81 4.214 -0.970 5.619 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.333 0.308 7.510 1.00 0.00 H new ATOM 0 HB2 ALA A 81 5.041 -0.124 7.755 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.603 1.534 7.279 1.00 0.00 H new ATOM 1215 N CYS A 82 2.466 0.238 4.296 1.00 0.00 N ATOM 1216 CA CYS A 82 1.496 0.931 3.448 1.00 0.00 C ATOM 1217 C CYS A 82 0.082 0.802 4.005 1.00 0.00 C ATOM 1218 O CYS A 82 -0.387 -0.298 4.294 1.00 0.00 O ATOM 1219 CB CYS A 82 1.552 0.399 2.011 1.00 0.00 C ATOM 1220 SG CYS A 82 2.288 1.565 0.812 1.00 0.00 S ATOM 0 H CYS A 82 2.288 -0.758 4.422 1.00 0.00 H new ATOM 0 HA CYS A 82 1.762 1.988 3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.126 -0.527 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.541 0.151 1.687 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.589 1.942 4.157 1.00 0.00 N ATOM 1226 CA HIS A 83 -1.950 1.972 4.682 1.00 0.00 C ATOM 1227 C HIS A 83 -2.794 3.004 3.940 1.00 0.00 C ATOM 1228 O HIS A 83 -2.334 4.112 3.665 1.00 0.00 O ATOM 1229 CB HIS A 83 -1.935 2.298 6.176 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.586 3.724 6.472 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -0.755 4.582 5.835 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -2.114 4.423 7.536 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -0.798 5.773 6.518 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -1.625 5.651 7.540 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.210 2.859 3.923 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.392 0.987 4.534 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.915 2.077 6.598 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.219 1.646 6.675 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -2.818 4.029 8.254 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.245 6.664 6.261 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.848 6.380 8.217 1.00 0.00 H new