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 Set 1.1: A 13 GLN : amide:sc= -13.6! C(o=-13!,f=-13!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.598 X(o=-13,f=-13) USER MOD Set 1.3: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0217 USER MOD Single : A 15 ASN : amide:sc= -32! C(o=-32!,f=-38!) USER MOD Single : A 19 SER OG : rot -49:sc= 0.683 USER MOD Single : A 20 GLN : amide:sc= -1.78 K(o=-1.8,f=-5.7!) 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= 0 K(o=0,f=-2.6!) 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= -5.89 K(o=-5.9,f=-9.5!) USER MOD Single : A 79 HIS : no HE2:sc= -18.8! C(o=-19!,f=-21!) USER MOD Single : A 80 THR OG1 : rot 130:sc= -5.86! USER MOD Single : A 83 HIS : no HE2:sc= -1.54 K(o=-1.5,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.240 -2.996 -2.056 1.00 0.00 N ATOM 134 CA THR A 11 0.986 -3.393 -1.384 1.00 0.00 C ATOM 135 C THR A 11 2.179 -2.693 -1.987 1.00 0.00 C ATOM 136 O THR A 11 2.044 -1.864 -2.884 1.00 0.00 O ATOM 137 CB THR A 11 1.202 -4.900 -1.481 1.00 0.00 C ATOM 138 OG1 THR A 11 2.357 -5.283 -0.752 1.00 0.00 O ATOM 139 CG2 THR A 11 1.377 -5.386 -2.908 1.00 0.00 C ATOM 0 HA THR A 11 0.886 -3.109 -0.336 1.00 0.00 H new ATOM 0 HB THR A 11 0.302 -5.354 -1.067 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.482 -6.253 -0.822 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.527 -6.466 -2.909 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.486 -5.143 -3.487 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.244 -4.899 -3.354 1.00 0.00 H new ATOM 147 N LEU A 12 3.350 -3.053 -1.494 1.00 0.00 N ATOM 148 CA LEU A 12 4.586 -2.481 -1.980 1.00 0.00 C ATOM 149 C LEU A 12 5.200 -3.361 -3.033 1.00 0.00 C ATOM 150 O LEU A 12 5.238 -4.583 -2.895 1.00 0.00 O ATOM 151 CB LEU A 12 5.574 -2.312 -0.844 1.00 0.00 C ATOM 152 CG LEU A 12 5.171 -1.275 0.179 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.726 -1.486 0.598 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.100 -1.347 1.376 1.00 0.00 C ATOM 0 H LEU A 12 3.468 -3.744 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 12 4.355 -1.507 -2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.701 -3.271 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.544 -2.039 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 12 5.253 -0.282 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.447 -0.733 1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.078 -1.398 -0.274 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.615 -2.479 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.806 -0.598 2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.039 -2.339 1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.124 -1.157 1.054 1.00 0.00 H new ATOM 166 N GLN A 13 5.702 -2.739 -4.075 1.00 0.00 N ATOM 167 CA GLN A 13 6.337 -3.505 -5.128 1.00 0.00 C ATOM 168 C GLN A 13 7.754 -3.063 -5.361 1.00 0.00 C ATOM 169 O GLN A 13 8.096 -2.478 -6.386 1.00 0.00 O ATOM 170 CB GLN A 13 5.549 -3.474 -6.408 1.00 0.00 C ATOM 171 CG GLN A 13 5.377 -2.099 -7.019 1.00 0.00 C ATOM 172 CD GLN A 13 4.785 -2.180 -8.409 1.00 0.00 C ATOM 173 OE1 GLN A 13 5.150 -1.417 -9.302 1.00 0.00 O ATOM 174 NE2 GLN A 13 3.867 -3.123 -8.595 1.00 0.00 N ATOM 0 H GLN A 13 5.686 -1.729 -4.218 1.00 0.00 H new ATOM 0 HA GLN A 13 6.361 -4.539 -4.785 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.040 -4.120 -7.136 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.563 -3.898 -6.220 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.731 -1.495 -6.382 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.343 -1.596 -7.062 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.598 -3.732 -7.822 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.432 -3.238 -9.510 1.00 0.00 H new ATOM 183 N GLU A 14 8.549 -3.371 -4.368 1.00 0.00 N ATOM 184 CA GLU A 14 9.969 -3.056 -4.343 1.00 0.00 C ATOM 185 C GLU A 14 10.349 -2.040 -5.397 1.00 0.00 C ATOM 186 O GLU A 14 10.130 -2.219 -6.594 1.00 0.00 O ATOM 187 CB GLU A 14 10.825 -4.305 -4.505 1.00 0.00 C ATOM 188 CG GLU A 14 12.250 -4.123 -3.998 1.00 0.00 C ATOM 189 CD GLU A 14 13.187 -5.211 -4.485 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.741 -6.071 -5.274 1.00 0.00 O ATOM 191 OE2 GLU A 14 14.367 -5.205 -4.077 1.00 0.00 O ATOM 0 H GLU A 14 8.227 -3.859 -3.532 1.00 0.00 H new ATOM 0 HA GLU A 14 10.163 -2.620 -3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.358 -5.131 -3.968 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.853 -4.585 -5.558 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.626 -3.153 -4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.245 -4.114 -2.908 1.00 0.00 H new ATOM 198 N ASN A 15 10.935 -0.979 -4.911 1.00 0.00 N ATOM 199 CA ASN A 15 11.390 0.123 -5.727 1.00 0.00 C ATOM 200 C ASN A 15 12.193 -0.350 -6.931 1.00 0.00 C ATOM 201 O ASN A 15 13.334 -0.784 -6.789 1.00 0.00 O ATOM 202 CB ASN A 15 12.249 1.031 -4.871 1.00 0.00 C ATOM 203 CG ASN A 15 12.757 2.221 -5.633 1.00 0.00 C ATOM 204 OD1 ASN A 15 13.100 2.117 -6.807 1.00 0.00 O ATOM 205 ND2 ASN A 15 12.814 3.357 -4.963 1.00 0.00 N ATOM 0 H ASN A 15 11.115 -0.850 -3.915 1.00 0.00 H new ATOM 0 HA ASN A 15 10.517 0.654 -6.107 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.670 1.372 -4.013 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.094 0.465 -4.480 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.156 4.202 -5.420 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.516 3.389 -3.988 1.00 0.00 H new ATOM 212 N PRO A 16 11.611 -0.268 -8.137 1.00 0.00 N ATOM 213 CA PRO A 16 12.289 -0.687 -9.366 1.00 0.00 C ATOM 214 C PRO A 16 13.374 0.290 -9.810 1.00 0.00 C ATOM 215 O PRO A 16 13.840 0.240 -10.948 1.00 0.00 O ATOM 216 CB PRO A 16 11.154 -0.742 -10.387 1.00 0.00 C ATOM 217 CG PRO A 16 10.181 0.277 -9.905 1.00 0.00 C ATOM 218 CD PRO A 16 10.249 0.229 -8.400 1.00 0.00 C ATOM 0 HA PRO A 16 12.815 -1.633 -9.238 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.510 -0.510 -11.391 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.704 -1.734 -10.430 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.437 1.269 -10.277 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.174 0.054 -10.258 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.088 1.212 -7.959 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.491 -0.435 -7.984 1.00 0.00 H new ATOM 226 N PHE A 17 13.785 1.160 -8.898 1.00 0.00 N ATOM 227 CA PHE A 17 14.834 2.136 -9.175 1.00 0.00 C ATOM 228 C PHE A 17 15.927 2.036 -8.137 1.00 0.00 C ATOM 229 O PHE A 17 17.099 1.829 -8.448 1.00 0.00 O ATOM 230 CB PHE A 17 14.301 3.564 -9.132 1.00 0.00 C ATOM 231 CG PHE A 17 12.899 3.696 -8.636 1.00 0.00 C ATOM 232 CD1 PHE A 17 11.858 3.034 -9.255 1.00 0.00 C ATOM 233 CD2 PHE A 17 12.628 4.492 -7.538 1.00 0.00 C ATOM 234 CE1 PHE A 17 10.568 3.164 -8.787 1.00 0.00 C ATOM 235 CE2 PHE A 17 11.344 4.627 -7.063 1.00 0.00 C ATOM 236 CZ PHE A 17 10.307 3.962 -7.688 1.00 0.00 C ATOM 0 H PHE A 17 13.406 1.211 -7.953 1.00 0.00 H new ATOM 0 HA PHE A 17 15.214 1.914 -10.172 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.954 4.161 -8.496 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.358 3.988 -10.134 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.056 2.409 -10.113 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.435 5.015 -7.047 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.760 2.642 -9.279 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.147 5.251 -6.204 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.297 4.065 -7.320 1.00 0.00 H new ATOM 246 N PHE A 18 15.514 2.207 -6.895 1.00 0.00 N ATOM 247 CA PHE A 18 16.422 2.165 -5.772 1.00 0.00 C ATOM 248 C PHE A 18 16.885 0.739 -5.524 1.00 0.00 C ATOM 249 O PHE A 18 17.902 0.504 -4.872 1.00 0.00 O ATOM 250 CB PHE A 18 15.743 2.725 -4.523 1.00 0.00 C ATOM 251 CG PHE A 18 16.705 3.197 -3.473 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.555 2.304 -2.846 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.756 4.532 -3.111 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.441 2.733 -1.875 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.639 4.968 -2.142 1.00 0.00 C ATOM 256 CZ PHE A 18 18.483 4.068 -1.524 1.00 0.00 C ATOM 0 H PHE A 18 14.541 2.378 -6.640 1.00 0.00 H new ATOM 0 HA PHE A 18 17.292 2.780 -6.002 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.099 3.555 -4.812 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.100 1.956 -4.095 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.526 1.259 -3.118 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.098 5.241 -3.592 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.099 2.026 -1.392 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.669 6.012 -1.868 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.175 4.407 -0.767 1.00 0.00 H new ATOM 266 N SER A 19 16.126 -0.209 -6.055 1.00 0.00 N ATOM 267 CA SER A 19 16.451 -1.620 -5.896 1.00 0.00 C ATOM 268 C SER A 19 17.919 -1.873 -6.232 1.00 0.00 C ATOM 269 O SER A 19 18.262 -2.187 -7.372 1.00 0.00 O ATOM 270 CB SER A 19 15.551 -2.478 -6.789 1.00 0.00 C ATOM 271 OG SER A 19 16.317 -3.292 -7.658 1.00 0.00 O ATOM 0 H SER A 19 15.282 -0.028 -6.599 1.00 0.00 H new ATOM 0 HA SER A 19 16.280 -1.896 -4.856 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.911 -3.106 -6.169 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.895 -1.834 -7.374 1.00 0.00 H new ATOM 0 HG SER A 19 16.995 -2.744 -8.107 1.00 0.00 H new ATOM 277 N GLN A 20 18.784 -1.726 -5.233 1.00 0.00 N ATOM 278 CA GLN A 20 20.215 -1.931 -5.424 1.00 0.00 C ATOM 279 C GLN A 20 20.694 -3.161 -4.667 1.00 0.00 C ATOM 280 O GLN A 20 19.989 -3.687 -3.805 1.00 0.00 O ATOM 281 CB GLN A 20 20.997 -0.707 -4.943 1.00 0.00 C ATOM 282 CG GLN A 20 20.998 0.446 -5.931 1.00 0.00 C ATOM 283 CD GLN A 20 21.750 0.119 -7.209 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.400 -0.819 -7.924 1.00 0.00 O ATOM 285 NE2 GLN A 20 22.791 0.892 -7.499 1.00 0.00 N ATOM 0 H GLN A 20 18.518 -1.466 -4.283 1.00 0.00 H new ATOM 0 HA GLN A 20 20.391 -2.080 -6.489 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.573 -0.364 -3.999 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.027 -1.002 -4.741 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.969 0.710 -6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 20 21.449 1.321 -5.462 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.045 1.659 -6.877 1.00 0.00 H new ATOM 0 HE22 GLN A 20 23.336 0.718 -8.344 1.00 0.00 H new ATOM 294 N PRO A 21 21.912 -3.629 -4.975 1.00 0.00 N ATOM 295 CA PRO A 21 22.503 -4.796 -4.315 1.00 0.00 C ATOM 296 C PRO A 21 22.683 -4.556 -2.823 1.00 0.00 C ATOM 297 O PRO A 21 23.800 -4.581 -2.306 1.00 0.00 O ATOM 298 CB PRO A 21 23.866 -4.956 -5.002 1.00 0.00 C ATOM 299 CG PRO A 21 23.757 -4.182 -6.272 1.00 0.00 C ATOM 300 CD PRO A 21 22.813 -3.051 -5.983 1.00 0.00 C ATOM 0 HA PRO A 21 21.874 -5.682 -4.401 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.671 -4.572 -4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 21 24.087 -6.005 -5.198 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.731 -3.807 -6.586 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.380 -4.809 -7.081 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.337 -2.174 -5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.273 -2.737 -6.876 1.00 0.00 H new ATOM 308 N GLY A 22 21.572 -4.314 -2.137 1.00 0.00 N ATOM 309 CA GLY A 22 21.617 -4.062 -0.711 1.00 0.00 C ATOM 310 C GLY A 22 20.434 -3.256 -0.225 1.00 0.00 C ATOM 311 O GLY A 22 20.188 -3.170 0.979 1.00 0.00 O ATOM 0 H GLY A 22 20.638 -4.288 -2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.647 -5.013 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.538 -3.531 -0.469 1.00 0.00 H new ATOM 315 N ALA A 23 19.704 -2.654 -1.154 1.00 0.00 N ATOM 316 CA ALA A 23 18.551 -1.845 -0.796 1.00 0.00 C ATOM 317 C ALA A 23 17.426 -2.000 -1.798 1.00 0.00 C ATOM 318 O ALA A 23 17.510 -1.552 -2.942 1.00 0.00 O ATOM 319 CB ALA A 23 18.966 -0.392 -0.660 1.00 0.00 C ATOM 0 H ALA A 23 19.890 -2.711 -2.155 1.00 0.00 H new ATOM 0 HA ALA A 23 18.171 -2.195 0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.098 0.211 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.725 -0.302 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.373 -0.040 -1.608 1.00 0.00 H new ATOM 325 N PRO A 24 16.367 -2.677 -1.360 1.00 0.00 N ATOM 326 CA PRO A 24 15.196 -2.970 -2.152 1.00 0.00 C ATOM 327 C PRO A 24 14.006 -2.096 -1.805 1.00 0.00 C ATOM 328 O PRO A 24 12.951 -2.590 -1.408 1.00 0.00 O ATOM 329 CB PRO A 24 14.946 -4.414 -1.740 1.00 0.00 C ATOM 330 CG PRO A 24 15.398 -4.493 -0.305 1.00 0.00 C ATOM 331 CD PRO A 24 16.230 -3.268 -0.032 1.00 0.00 C ATOM 0 HA PRO A 24 15.336 -2.798 -3.219 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.892 -4.675 -1.837 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.505 -5.107 -2.369 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.541 -4.533 0.367 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.980 -5.399 -0.134 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.738 -2.590 0.665 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.197 -3.523 0.401 1.00 0.00 H new ATOM 339 N ILE A 25 14.189 -0.802 -1.973 1.00 0.00 N ATOM 340 CA ILE A 25 13.165 0.169 -1.710 1.00 0.00 C ATOM 341 C ILE A 25 11.802 -0.259 -2.243 1.00 0.00 C ATOM 342 O ILE A 25 11.625 -1.407 -2.646 1.00 0.00 O ATOM 343 CB ILE A 25 13.634 1.474 -2.312 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.839 1.917 -1.526 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.563 2.525 -2.238 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.503 2.057 -0.066 1.00 0.00 C ATOM 0 H ILE A 25 15.066 -0.398 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 25 13.015 0.277 -0.636 1.00 0.00 H new ATOM 0 HB ILE A 25 13.876 1.332 -3.365 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.646 1.195 -1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.201 2.869 -1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.931 3.451 -2.679 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.683 2.187 -2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.296 2.700 -1.196 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.389 2.378 0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.713 2.798 0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.164 1.097 0.323 1.00 0.00 H new ATOM 358 N LEU A 26 10.812 0.628 -2.156 1.00 0.00 N ATOM 359 CA LEU A 26 9.453 0.269 -2.540 1.00 0.00 C ATOM 360 C LEU A 26 8.643 1.362 -3.175 1.00 0.00 C ATOM 361 O LEU A 26 9.125 2.427 -3.549 1.00 0.00 O ATOM 362 CB LEU A 26 8.747 -0.145 -1.280 1.00 0.00 C ATOM 363 CG LEU A 26 9.721 -0.398 -0.164 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.176 0.083 1.161 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.099 -1.868 -0.098 1.00 0.00 C ATOM 0 H LEU A 26 10.925 1.587 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 26 9.539 -0.510 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.044 0.633 -0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.164 -1.047 -1.467 1.00 0.00 H new ATOM 0 HG LEU A 26 10.625 0.174 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.904 -0.115 1.947 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.982 1.154 1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.248 -0.443 1.385 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.805 -2.026 0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.204 -2.466 0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.559 -2.168 -1.039 1.00 0.00 H new ATOM 377 N GLN A 27 7.374 1.033 -3.260 1.00 0.00 N ATOM 378 CA GLN A 27 6.356 1.915 -3.820 1.00 0.00 C ATOM 379 C GLN A 27 5.033 1.170 -3.945 1.00 0.00 C ATOM 380 O GLN A 27 4.797 0.444 -4.912 1.00 0.00 O ATOM 381 CB GLN A 27 6.802 2.465 -5.175 1.00 0.00 C ATOM 382 CG GLN A 27 5.677 3.074 -5.998 1.00 0.00 C ATOM 383 CD GLN A 27 5.675 2.589 -7.435 1.00 0.00 C ATOM 384 OE1 GLN A 27 5.913 3.362 -8.363 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.403 1.302 -7.627 1.00 0.00 N ATOM 0 H GLN A 27 7.008 0.136 -2.940 1.00 0.00 H new ATOM 0 HA GLN A 27 6.216 2.761 -3.147 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.570 3.221 -5.013 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.263 1.660 -5.748 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.721 2.830 -5.535 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.770 4.160 -5.985 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.212 0.697 -6.829 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.386 0.920 -8.573 1.00 0.00 H new ATOM 394 N CYS A 28 4.183 1.344 -2.941 1.00 0.00 N ATOM 395 CA CYS A 28 2.886 0.682 -2.901 1.00 0.00 C ATOM 396 C CYS A 28 2.238 0.676 -4.280 1.00 0.00 C ATOM 397 O CYS A 28 1.863 1.728 -4.800 1.00 0.00 O ATOM 398 CB CYS A 28 1.955 1.368 -1.895 1.00 0.00 C ATOM 399 SG CYS A 28 1.018 0.207 -0.844 1.00 0.00 S ATOM 0 H CYS A 28 4.371 1.943 -2.137 1.00 0.00 H new ATOM 0 HA CYS A 28 3.049 -0.348 -2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.546 2.024 -1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.252 2.000 -2.438 1.00 0.00 H new ATOM 404 N MET A 29 2.106 -0.506 -4.877 1.00 0.00 N ATOM 405 CA MET A 29 1.497 -0.603 -6.204 1.00 0.00 C ATOM 406 C MET A 29 0.267 -1.504 -6.202 1.00 0.00 C ATOM 407 O MET A 29 -0.558 -1.433 -7.113 1.00 0.00 O ATOM 408 CB MET A 29 2.506 -1.115 -7.229 1.00 0.00 C ATOM 409 CG MET A 29 2.011 -1.015 -8.665 1.00 0.00 C ATOM 410 SD MET A 29 2.954 0.165 -9.649 1.00 0.00 S ATOM 411 CE MET A 29 2.747 -0.522 -11.291 1.00 0.00 C ATOM 0 H MET A 29 2.405 -1.394 -4.474 1.00 0.00 H new ATOM 0 HA MET A 29 1.181 0.403 -6.481 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.432 -0.548 -7.131 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.744 -2.155 -7.006 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.067 -1.998 -9.133 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.961 -0.722 -8.663 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.275 0.099 -12.015 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.153 -1.533 -11.316 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.687 -0.550 -11.543 1.00 0.00 H new ATOM 894 N VAL A 61 -1.786 4.400 0.719 1.00 0.00 N ATOM 895 CA VAL A 61 -0.805 5.402 1.125 1.00 0.00 C ATOM 896 C VAL A 61 0.017 4.893 2.304 1.00 0.00 C ATOM 897 O VAL A 61 -0.241 5.249 3.453 1.00 0.00 O ATOM 898 CB VAL A 61 -1.464 6.748 1.495 1.00 0.00 C ATOM 899 CG1 VAL A 61 -0.598 7.526 2.478 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.719 7.578 0.247 1.00 0.00 C ATOM 0 HA VAL A 61 -0.153 5.575 0.269 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.419 6.535 1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.084 8.470 2.723 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.464 6.940 3.387 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.375 7.725 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.184 8.523 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.774 7.775 -0.259 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.383 7.032 -0.424 1.00 0.00 H new ATOM 910 N ALA A 62 1.004 4.055 2.001 1.00 0.00 N ATOM 911 CA ALA A 62 1.882 3.477 3.018 1.00 0.00 C ATOM 912 C ALA A 62 1.630 4.051 4.388 1.00 0.00 C ATOM 913 O ALA A 62 2.031 5.168 4.712 1.00 0.00 O ATOM 914 CB ALA A 62 3.338 3.658 2.627 1.00 0.00 C ATOM 0 H ALA A 62 1.219 3.758 1.049 1.00 0.00 H new ATOM 0 HA ALA A 62 1.654 2.412 3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.978 3.222 3.395 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.524 3.161 1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.559 4.721 2.531 1.00 0.00 H new ATOM 920 N LYS A 63 0.994 3.232 5.196 1.00 0.00 N ATOM 921 CA LYS A 63 0.701 3.579 6.563 1.00 0.00 C ATOM 922 C LYS A 63 1.961 4.061 7.208 1.00 0.00 C ATOM 923 O LYS A 63 1.987 5.055 7.934 1.00 0.00 O ATOM 924 CB LYS A 63 0.245 2.356 7.328 1.00 0.00 C ATOM 925 CG LYS A 63 -0.027 1.147 6.481 1.00 0.00 C ATOM 926 CD LYS A 63 -1.372 0.526 6.820 1.00 0.00 C ATOM 927 CE LYS A 63 -1.215 -0.686 7.723 1.00 0.00 C ATOM 928 NZ LYS A 63 -2.447 -0.948 8.518 1.00 0.00 N ATOM 0 H LYS A 63 0.666 2.306 4.920 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.079 4.340 6.576 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.006 2.101 8.065 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.661 2.607 7.879 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.008 1.427 5.428 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.763 0.411 6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.003 1.267 7.311 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.880 0.233 5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.980 -1.562 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.374 -0.530 8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.300 -1.782 9.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.657 -0.122 9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.245 -1.122 7.874 1.00 0.00 H new ATOM 942 N SER A 64 3.018 3.324 6.921 1.00 0.00 N ATOM 943 CA SER A 64 4.306 3.635 7.446 1.00 0.00 C ATOM 944 C SER A 64 5.332 3.577 6.334 1.00 0.00 C ATOM 945 O SER A 64 5.308 2.673 5.502 1.00 0.00 O ATOM 946 CB SER A 64 4.670 2.697 8.597 1.00 0.00 C ATOM 947 OG SER A 64 3.891 2.979 9.746 1.00 0.00 O ATOM 0 H SER A 64 2.994 2.501 6.320 1.00 0.00 H new ATOM 0 HA SER A 64 4.292 4.646 7.853 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.513 1.662 8.292 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.728 2.802 8.836 1.00 0.00 H new ATOM 0 HG SER A 64 4.140 2.366 10.469 1.00 0.00 H new ATOM 953 N TYR A 65 6.205 4.566 6.296 1.00 0.00 N ATOM 954 CA TYR A 65 7.205 4.639 5.248 1.00 0.00 C ATOM 955 C TYR A 65 8.609 4.750 5.797 1.00 0.00 C ATOM 956 O TYR A 65 8.823 5.122 6.951 1.00 0.00 O ATOM 957 CB TYR A 65 6.927 5.851 4.370 1.00 0.00 C ATOM 958 CG TYR A 65 6.270 6.995 5.104 1.00 0.00 C ATOM 959 CD1 TYR A 65 6.711 7.382 6.363 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.205 7.686 4.540 1.00 0.00 C ATOM 961 CE1 TYR A 65 6.110 8.426 7.040 1.00 0.00 C ATOM 962 CE2 TYR A 65 4.600 8.733 5.209 1.00 0.00 C ATOM 963 CZ TYR A 65 5.054 9.098 6.459 1.00 0.00 C ATOM 964 OH TYR A 65 4.453 10.137 7.131 1.00 0.00 O ATOM 0 H TYR A 65 6.242 5.326 6.975 1.00 0.00 H new ATOM 0 HA TYR A 65 7.141 3.715 4.674 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.866 6.199 3.939 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.288 5.549 3.540 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.537 6.858 6.820 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.844 7.400 3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.465 8.714 8.018 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.776 9.263 4.755 1.00 0.00 H new ATOM 0 HH TYR A 65 3.727 10.504 6.584 1.00 0.00 H new ATOM 974 N ASN A 66 9.564 4.469 4.930 1.00 0.00 N ATOM 975 CA ASN A 66 10.970 4.584 5.288 1.00 0.00 C ATOM 976 C ASN A 66 11.665 5.345 4.193 1.00 0.00 C ATOM 977 O ASN A 66 12.846 5.159 3.900 1.00 0.00 O ATOM 978 CB ASN A 66 11.608 3.222 5.504 1.00 0.00 C ATOM 979 CG ASN A 66 12.100 3.035 6.926 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.406 2.458 7.764 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.302 3.523 7.204 1.00 0.00 N ATOM 0 H ASN A 66 9.394 4.160 3.973 1.00 0.00 H new ATOM 0 HA ASN A 66 11.065 5.117 6.234 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.884 2.443 5.267 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.443 3.101 4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.686 3.427 8.144 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.842 3.994 6.478 1.00 0.00 H new ATOM 988 N ARG A 67 10.865 6.205 3.605 1.00 0.00 N ATOM 989 CA ARG A 67 11.263 7.072 2.512 1.00 0.00 C ATOM 990 C ARG A 67 12.764 7.027 2.261 1.00 0.00 C ATOM 991 O ARG A 67 13.573 7.207 3.170 1.00 0.00 O ATOM 992 CB ARG A 67 10.809 8.495 2.812 1.00 0.00 C ATOM 993 CG ARG A 67 10.129 9.184 1.643 1.00 0.00 C ATOM 994 CD ARG A 67 10.570 10.634 1.518 1.00 0.00 C ATOM 995 NE ARG A 67 9.704 11.536 2.275 1.00 0.00 N ATOM 996 CZ ARG A 67 10.152 12.501 3.075 1.00 0.00 C ATOM 997 NH1 ARG A 67 11.457 12.693 3.234 1.00 0.00 N ATOM 998 NH2 ARG A 67 9.291 13.279 3.718 1.00 0.00 N ATOM 0 H ARG A 67 9.890 6.326 3.880 1.00 0.00 H new ATOM 0 HA ARG A 67 10.783 6.716 1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 67 10.123 8.476 3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.674 9.085 3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.360 8.651 0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 67 9.048 9.141 1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.596 10.733 1.873 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.567 10.925 0.468 1.00 0.00 H new ATOM 0 HE ARG A 67 8.695 11.419 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.124 12.099 2.741 1.00 0.00 H new ATOM 0 HH12 ARG A 67 11.792 13.435 3.849 1.00 0.00 H new ATOM 0 HH21 ARG A 67 8.288 13.137 3.599 1.00 0.00 H new ATOM 0 HH22 ARG A 67 9.632 14.019 4.332 1.00 0.00 H new ATOM 1012 N VAL A 68 13.113 6.787 1.007 1.00 0.00 N ATOM 1013 CA VAL A 68 14.506 6.711 0.586 1.00 0.00 C ATOM 1014 C VAL A 68 14.715 7.491 -0.698 1.00 0.00 C ATOM 1015 O VAL A 68 15.289 6.980 -1.660 1.00 0.00 O ATOM 1016 CB VAL A 68 14.956 5.252 0.354 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.562 4.365 1.524 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.376 4.711 -0.948 1.00 0.00 C ATOM 0 H VAL A 68 12.442 6.640 0.253 1.00 0.00 H new ATOM 0 HA VAL A 68 15.104 7.141 1.390 1.00 0.00 H new ATOM 0 HB VAL A 68 16.043 5.245 0.277 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.891 3.344 1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.033 4.734 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.479 4.380 1.644 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.705 3.682 -1.093 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.287 4.741 -0.902 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.720 5.323 -1.782 1.00 0.00 H new ATOM 1028 N THR A 69 14.231 8.726 -0.711 1.00 0.00 N ATOM 1029 CA THR A 69 14.345 9.579 -1.882 1.00 0.00 C ATOM 1030 C THR A 69 15.496 9.143 -2.768 1.00 0.00 C ATOM 1031 O THR A 69 16.654 9.142 -2.350 1.00 0.00 O ATOM 1032 CB THR A 69 14.539 11.037 -1.496 1.00 0.00 C ATOM 1033 OG1 THR A 69 13.393 11.543 -0.836 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.809 11.904 -2.704 1.00 0.00 C ATOM 0 H THR A 69 13.754 9.159 0.080 1.00 0.00 H new ATOM 0 HA THR A 69 13.409 9.481 -2.432 1.00 0.00 H new ATOM 0 HB THR A 69 15.401 11.069 -0.829 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.541 12.481 -0.596 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.942 12.938 -2.387 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.714 11.559 -3.205 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.966 11.841 -3.393 1.00 0.00 H new ATOM 1042 N VAL A 70 15.170 8.767 -3.989 1.00 0.00 N ATOM 1043 CA VAL A 70 16.178 8.319 -4.933 1.00 0.00 C ATOM 1044 C VAL A 70 16.364 9.289 -6.081 1.00 0.00 C ATOM 1045 O VAL A 70 15.892 10.426 -6.051 1.00 0.00 O ATOM 1046 CB VAL A 70 15.835 6.946 -5.529 1.00 0.00 C ATOM 1047 CG1 VAL A 70 17.030 6.010 -5.438 1.00 0.00 C ATOM 1048 CG2 VAL A 70 14.616 6.350 -4.839 1.00 0.00 C ATOM 0 H VAL A 70 14.217 8.762 -4.352 1.00 0.00 H new ATOM 0 HA VAL A 70 17.101 8.255 -4.357 1.00 0.00 H new ATOM 0 HB VAL A 70 15.591 7.078 -6.583 1.00 0.00 H new ATOM 0 HG11 VAL A 70 16.768 5.042 -5.865 1.00 0.00 H new ATOM 0 HG12 VAL A 70 17.868 6.435 -5.990 1.00 0.00 H new ATOM 0 HG13 VAL A 70 17.312 5.881 -4.393 1.00 0.00 H new ATOM 0 HG21 VAL A 70 14.390 5.377 -5.276 1.00 0.00 H new ATOM 0 HG22 VAL A 70 14.822 6.231 -3.775 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.762 7.014 -4.971 1.00 0.00 H new ATOM 1058 N MET A 71 17.071 8.804 -7.091 1.00 0.00 N ATOM 1059 CA MET A 71 17.369 9.568 -8.292 1.00 0.00 C ATOM 1060 C MET A 71 17.145 11.062 -8.094 1.00 0.00 C ATOM 1061 O MET A 71 17.606 11.650 -7.116 1.00 0.00 O ATOM 1062 CB MET A 71 16.523 9.076 -9.466 1.00 0.00 C ATOM 1063 CG MET A 71 16.314 7.579 -9.476 1.00 0.00 C ATOM 1064 SD MET A 71 17.268 6.752 -10.764 1.00 0.00 S ATOM 1065 CE MET A 71 16.052 6.654 -12.076 1.00 0.00 C ATOM 0 H MET A 71 17.457 7.860 -7.099 1.00 0.00 H new ATOM 0 HA MET A 71 18.425 9.412 -8.511 1.00 0.00 H new ATOM 0 HB2 MET A 71 15.552 9.570 -9.435 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.003 9.374 -10.398 1.00 0.00 H new ATOM 0 HG2 MET A 71 16.593 7.171 -8.504 1.00 0.00 H new ATOM 0 HG3 MET A 71 15.255 7.365 -9.620 1.00 0.00 H new ATOM 0 HE1 MET A 71 16.493 6.165 -12.945 1.00 0.00 H new ATOM 0 HE2 MET A 71 15.192 6.078 -11.733 1.00 0.00 H new ATOM 0 HE3 MET A 71 15.730 7.659 -12.350 1.00 0.00 H new ATOM 1075 N GLY A 72 16.437 11.663 -9.042 1.00 0.00 N ATOM 1076 CA GLY A 72 16.155 13.079 -8.986 1.00 0.00 C ATOM 1077 C GLY A 72 15.402 13.491 -7.737 1.00 0.00 C ATOM 1078 O GLY A 72 15.152 14.676 -7.519 1.00 0.00 O ATOM 0 H GLY A 72 16.050 11.186 -9.856 1.00 0.00 H new ATOM 0 HA2 GLY A 72 17.093 13.632 -9.035 1.00 0.00 H new ATOM 0 HA3 GLY A 72 15.572 13.361 -9.863 1.00 0.00 H new ATOM 1082 N GLY A 73 15.033 12.514 -6.918 1.00 0.00 N ATOM 1083 CA GLY A 73 14.304 12.804 -5.700 1.00 0.00 C ATOM 1084 C GLY A 73 13.070 11.939 -5.554 1.00 0.00 C ATOM 1085 O GLY A 73 12.084 12.346 -4.942 1.00 0.00 O ATOM 0 H GLY A 73 15.226 11.525 -7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 73 14.958 12.650 -4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 73 14.013 13.854 -5.694 1.00 0.00 H new ATOM 1089 N PHE A 74 13.126 10.742 -6.129 1.00 0.00 N ATOM 1090 CA PHE A 74 12.004 9.815 -6.070 1.00 0.00 C ATOM 1091 C PHE A 74 11.760 9.346 -4.642 1.00 0.00 C ATOM 1092 O PHE A 74 12.639 8.761 -4.012 1.00 0.00 O ATOM 1093 CB PHE A 74 12.258 8.615 -6.986 1.00 0.00 C ATOM 1094 CG PHE A 74 11.856 8.859 -8.412 1.00 0.00 C ATOM 1095 CD1 PHE A 74 10.547 8.668 -8.821 1.00 0.00 C ATOM 1096 CD2 PHE A 74 12.791 9.279 -9.346 1.00 0.00 C ATOM 1097 CE1 PHE A 74 10.175 8.893 -10.134 1.00 0.00 C ATOM 1098 CE2 PHE A 74 12.425 9.505 -10.660 1.00 0.00 C ATOM 1099 CZ PHE A 74 11.116 9.311 -11.054 1.00 0.00 C ATOM 0 H PHE A 74 13.936 10.392 -6.641 1.00 0.00 H new ATOM 0 HA PHE A 74 11.112 10.339 -6.414 1.00 0.00 H new ATOM 0 HB2 PHE A 74 13.317 8.360 -6.953 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.711 7.753 -6.604 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.807 8.339 -8.106 1.00 0.00 H new ATOM 0 HD2 PHE A 74 13.817 9.431 -9.044 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.150 8.742 -10.439 1.00 0.00 H new ATOM 0 HE2 PHE A 74 13.162 9.833 -11.378 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.829 9.486 -12.080 1.00 0.00 H new ATOM 1109 N LYS A 75 10.561 9.615 -4.137 1.00 0.00 N ATOM 1110 CA LYS A 75 10.195 9.236 -2.778 1.00 0.00 C ATOM 1111 C LYS A 75 9.361 7.958 -2.751 1.00 0.00 C ATOM 1112 O LYS A 75 8.236 7.921 -3.249 1.00 0.00 O ATOM 1113 CB LYS A 75 9.419 10.371 -2.109 1.00 0.00 C ATOM 1114 CG LYS A 75 9.614 11.720 -2.781 1.00 0.00 C ATOM 1115 CD LYS A 75 9.388 12.863 -1.804 1.00 0.00 C ATOM 1116 CE LYS A 75 7.929 13.282 -1.771 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.582 14.177 -2.910 1.00 0.00 N ATOM 0 H LYS A 75 9.823 10.096 -4.651 1.00 0.00 H new ATOM 0 HA LYS A 75 11.118 9.046 -2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.357 10.124 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.728 10.446 -1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.623 11.782 -3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 75 8.924 11.814 -3.619 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.704 12.559 -0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 75 10.006 13.714 -2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 75 7.296 12.395 -1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.719 13.793 -0.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.578 14.440 -2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 8.168 15.035 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 7.758 13.681 -3.807 1.00 0.00 H new ATOM 1131 N VAL A 76 9.925 6.919 -2.146 1.00 0.00 N ATOM 1132 CA VAL A 76 9.251 5.628 -2.014 1.00 0.00 C ATOM 1133 C VAL A 76 8.755 5.452 -0.618 1.00 0.00 C ATOM 1134 O VAL A 76 8.376 4.353 -0.213 1.00 0.00 O ATOM 1135 CB VAL A 76 10.224 4.465 -2.301 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.628 4.455 -3.767 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.434 4.662 -1.401 1.00 0.00 C ATOM 0 H VAL A 76 10.858 6.945 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 76 8.428 5.616 -2.729 1.00 0.00 H new ATOM 0 HB VAL A 76 9.752 3.504 -2.097 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.314 3.628 -3.950 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.741 4.334 -4.388 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.119 5.396 -4.015 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.150 3.858 -1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.903 5.620 -1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.118 4.650 -0.358 1.00 0.00 H new ATOM 1147 N GLU A 77 8.805 6.535 0.123 1.00 0.00 N ATOM 1148 CA GLU A 77 8.411 6.498 1.525 1.00 0.00 C ATOM 1149 C GLU A 77 8.662 5.085 1.988 1.00 0.00 C ATOM 1150 O GLU A 77 7.831 4.463 2.644 1.00 0.00 O ATOM 1151 CB GLU A 77 6.933 6.862 1.698 1.00 0.00 C ATOM 1152 CG GLU A 77 6.249 7.299 0.413 1.00 0.00 C ATOM 1153 CD GLU A 77 5.914 8.777 0.405 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.837 9.594 0.200 1.00 0.00 O ATOM 1155 OE2 GLU A 77 4.729 9.117 0.602 1.00 0.00 O ATOM 0 H GLU A 77 9.111 7.449 -0.212 1.00 0.00 H new ATOM 0 HA GLU A 77 8.979 7.223 2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.403 6.001 2.105 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.850 7.663 2.432 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.896 7.072 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.334 6.722 0.278 1.00 0.00 H new ATOM 1162 N ASN A 78 9.805 4.566 1.534 1.00 0.00 N ATOM 1163 CA ASN A 78 10.183 3.192 1.762 1.00 0.00 C ATOM 1164 C ASN A 78 9.120 2.518 2.584 1.00 0.00 C ATOM 1165 O ASN A 78 9.292 2.204 3.761 1.00 0.00 O ATOM 1166 CB ASN A 78 11.554 3.028 2.377 1.00 0.00 C ATOM 1167 CG ASN A 78 11.968 1.594 2.208 1.00 0.00 C ATOM 1168 OD1 ASN A 78 11.928 1.059 1.100 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.359 0.962 3.285 1.00 0.00 N ATOM 0 H ASN A 78 10.489 5.099 0.997 1.00 0.00 H new ATOM 0 HA ASN A 78 10.259 2.708 0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.271 3.691 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.533 3.297 3.433 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.647 -0.015 3.227 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.376 1.446 4.183 1.00 0.00 H new ATOM 1174 N HIS A 79 7.991 2.374 1.928 1.00 0.00 N ATOM 1175 CA HIS A 79 6.804 1.820 2.520 1.00 0.00 C ATOM 1176 C HIS A 79 7.068 0.671 3.454 1.00 0.00 C ATOM 1177 O HIS A 79 7.600 -0.371 3.081 1.00 0.00 O ATOM 1178 CB HIS A 79 5.826 1.418 1.436 1.00 0.00 C ATOM 1179 CG HIS A 79 5.402 2.594 0.652 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.521 2.559 -0.392 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.799 3.873 0.779 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.414 3.804 -0.874 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.171 4.645 -0.193 1.00 0.00 N ATOM 0 H HIS A 79 7.874 2.645 0.951 1.00 0.00 H new ATOM 0 HA HIS A 79 6.370 2.606 3.138 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.288 0.683 0.777 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.955 0.941 1.884 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.033 1.734 -0.741 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.495 4.242 1.518 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.790 4.084 -1.710 1.00 0.00 H new ATOM 1191 N THR A 80 6.653 0.886 4.676 1.00 0.00 N ATOM 1192 CA THR A 80 6.787 -0.112 5.717 1.00 0.00 C ATOM 1193 C THR A 80 5.425 -0.745 5.997 1.00 0.00 C ATOM 1194 O THR A 80 5.332 -1.945 6.255 1.00 0.00 O ATOM 1195 CB THR A 80 7.397 0.516 6.964 1.00 0.00 C ATOM 1196 OG1 THR A 80 6.404 1.129 7.763 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.439 1.562 6.625 1.00 0.00 C ATOM 0 H THR A 80 6.213 1.754 4.981 1.00 0.00 H new ATOM 0 HA THR A 80 7.460 -0.905 5.391 1.00 0.00 H new ATOM 0 HB THR A 80 7.872 -0.299 7.510 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.497 0.825 8.690 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.846 1.982 7.545 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.242 1.102 6.050 1.00 0.00 H new ATOM 0 HG23 THR A 80 7.979 2.356 6.036 1.00 0.00 H new ATOM 1205 N ALA A 81 4.360 0.057 5.896 1.00 0.00 N ATOM 1206 CA ALA A 81 3.015 -0.430 6.086 1.00 0.00 C ATOM 1207 C ALA A 81 2.114 0.252 5.065 1.00 0.00 C ATOM 1208 O ALA A 81 2.286 1.435 4.787 1.00 0.00 O ATOM 1209 CB ALA A 81 2.553 -0.161 7.510 1.00 0.00 C ATOM 0 H ALA A 81 4.418 1.052 5.681 1.00 0.00 H new ATOM 0 HA ALA A 81 2.974 -1.509 5.936 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.537 -0.533 7.639 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.217 -0.668 8.210 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.573 0.912 7.703 1.00 0.00 H new ATOM 1215 N CYS A 82 1.174 -0.485 4.486 1.00 0.00 N ATOM 1216 CA CYS A 82 0.286 0.097 3.482 1.00 0.00 C ATOM 1217 C CYS A 82 -1.179 -0.159 3.806 1.00 0.00 C ATOM 1218 O CYS A 82 -1.569 -1.278 4.139 1.00 0.00 O ATOM 1219 CB CYS A 82 0.617 -0.452 2.095 1.00 0.00 C ATOM 1220 SG CYS A 82 1.570 0.698 1.047 1.00 0.00 S ATOM 0 H CYS A 82 1.006 -1.471 4.688 1.00 0.00 H new ATOM 0 HA CYS A 82 0.447 1.175 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.182 -1.377 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.312 -0.706 1.585 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.987 0.891 3.699 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.415 0.793 3.972 1.00 0.00 C ATOM 1227 C HIS A 83 -4.224 1.048 2.705 1.00 0.00 C ATOM 1228 O HIS A 83 -3.667 1.212 1.621 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.823 1.789 5.059 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.670 3.222 4.652 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -4.743 4.061 4.441 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -2.562 3.965 4.424 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -4.302 5.259 4.102 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -2.982 5.228 4.084 1.00 0.00 N ATOM 0 H HIS A 83 -1.675 1.822 3.424 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.623 -0.218 4.323 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.862 1.608 5.334 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.222 1.607 5.950 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -5.724 3.798 4.532 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.539 3.628 4.496 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -4.917 6.118 3.878 1.00 0.00 H new