USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 403 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 12 THR OG1 : rot 31:sc= 0.594 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0135 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00605 USER MOD Single : A 18 GLN : amide:sc= -2.13 K(o=-2.1,f=-4.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0038 X(o=-0.0038,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= 1.21 (180deg=-0.0918) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0.00863 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 42 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.0004) USER MOD Single : A 45 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0111) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= 0.209 F(o=-3.5!,f=0.21) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0278 X(o=-0.028,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.225 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 179 N THR A 12 -7.703 7.922 -4.878 1.00 0.00 N ATOM 180 CA THR A 12 -8.209 6.718 -4.252 1.00 0.00 C ATOM 181 C THR A 12 -9.529 7.015 -3.527 1.00 0.00 C ATOM 182 O THR A 12 -9.695 8.107 -2.977 1.00 0.00 O ATOM 183 CB THR A 12 -7.120 6.234 -3.273 1.00 0.00 C ATOM 184 OG1 THR A 12 -5.811 6.459 -3.786 1.00 0.00 O ATOM 185 CG2 THR A 12 -7.254 4.760 -2.951 1.00 0.00 C ATOM 0 HA THR A 12 -8.422 5.943 -4.988 1.00 0.00 H new ATOM 0 HB THR A 12 -7.265 6.817 -2.363 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.815 7.259 -4.352 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.465 4.466 -2.258 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.226 4.574 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.167 4.178 -3.868 1.00 0.00 H new ATOM 193 N ALA A 13 -10.436 6.034 -3.487 1.00 0.00 N ATOM 194 CA ALA A 13 -11.763 6.159 -2.897 1.00 0.00 C ATOM 195 C ALA A 13 -11.876 5.284 -1.645 1.00 0.00 C ATOM 196 O ALA A 13 -12.788 4.455 -1.547 1.00 0.00 O ATOM 197 CB ALA A 13 -12.821 5.804 -3.949 1.00 0.00 C ATOM 0 H ALA A 13 -10.258 5.108 -3.876 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.933 7.188 -2.580 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -13.815 5.896 -3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -12.733 6.483 -4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -12.668 4.779 -4.288 1.00 0.00 H new ATOM 203 N PHE A 14 -10.941 5.424 -0.702 1.00 0.00 N ATOM 204 CA PHE A 14 -10.950 4.702 0.568 1.00 0.00 C ATOM 205 C PHE A 14 -10.996 5.681 1.744 1.00 0.00 C ATOM 206 O PHE A 14 -11.293 6.862 1.540 1.00 0.00 O ATOM 207 CB PHE A 14 -9.757 3.742 0.648 1.00 0.00 C ATOM 208 CG PHE A 14 -9.602 2.751 -0.490 1.00 0.00 C ATOM 209 CD1 PHE A 14 -10.708 2.057 -1.010 1.00 0.00 C ATOM 210 CD2 PHE A 14 -8.325 2.496 -1.013 1.00 0.00 C ATOM 211 CE1 PHE A 14 -10.537 1.135 -2.055 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.154 1.593 -2.071 1.00 0.00 C ATOM 213 CZ PHE A 14 -9.257 0.894 -2.576 1.00 0.00 C ATOM 0 H PHE A 14 -10.144 6.053 -0.803 1.00 0.00 H new ATOM 0 HA PHE A 14 -11.853 4.094 0.627 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.845 4.337 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.834 3.181 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.693 2.234 -0.604 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.466 3.000 -0.596 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.391 0.611 -2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.173 1.437 -2.496 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.123 0.170 -3.366 1.00 0.00 H new ATOM 223 N THR A 15 -10.781 5.203 2.969 1.00 0.00 N ATOM 224 CA THR A 15 -10.782 5.986 4.199 1.00 0.00 C ATOM 225 C THR A 15 -9.635 5.484 5.091 1.00 0.00 C ATOM 226 O THR A 15 -9.064 4.423 4.811 1.00 0.00 O ATOM 227 CB THR A 15 -12.158 5.876 4.892 1.00 0.00 C ATOM 228 OG1 THR A 15 -12.316 4.635 5.543 1.00 0.00 O ATOM 229 CG2 THR A 15 -13.353 6.026 3.937 1.00 0.00 C ATOM 0 H THR A 15 -10.593 4.214 3.136 1.00 0.00 H new ATOM 0 HA THR A 15 -10.619 7.043 3.989 1.00 0.00 H new ATOM 0 HB THR A 15 -12.160 6.704 5.601 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.196 4.600 5.972 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.282 5.937 4.500 1.00 0.00 H new ATOM 0 HG22 THR A 15 -13.313 7.003 3.455 1.00 0.00 H new ATOM 0 HG23 THR A 15 -13.312 5.245 3.178 1.00 0.00 H new ATOM 237 N SER A 16 -9.298 6.190 6.178 1.00 0.00 N ATOM 238 CA SER A 16 -8.203 5.742 7.031 1.00 0.00 C ATOM 239 C SER A 16 -8.583 4.516 7.860 1.00 0.00 C ATOM 240 O SER A 16 -7.701 3.747 8.246 1.00 0.00 O ATOM 241 CB SER A 16 -7.702 6.839 7.968 1.00 0.00 C ATOM 242 OG SER A 16 -7.987 8.161 7.540 1.00 0.00 O ATOM 0 H SER A 16 -9.757 7.050 6.478 1.00 0.00 H new ATOM 0 HA SER A 16 -7.398 5.475 6.346 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.145 6.687 8.952 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.623 6.734 8.084 1.00 0.00 H new ATOM 0 HG SER A 16 -7.635 8.800 8.195 1.00 0.00 H new ATOM 248 N GLU A 17 -9.874 4.326 8.141 1.00 0.00 N ATOM 249 CA GLU A 17 -10.386 3.101 8.717 1.00 0.00 C ATOM 250 C GLU A 17 -10.032 1.950 7.775 1.00 0.00 C ATOM 251 O GLU A 17 -9.311 1.036 8.162 1.00 0.00 O ATOM 252 CB GLU A 17 -11.901 3.212 8.932 1.00 0.00 C ATOM 253 CG GLU A 17 -12.293 3.860 10.272 1.00 0.00 C ATOM 254 CD GLU A 17 -12.449 5.382 10.277 1.00 0.00 C ATOM 255 OE1 GLU A 17 -12.535 6.019 9.204 1.00 0.00 O ATOM 256 OE2 GLU A 17 -12.584 5.935 11.396 1.00 0.00 O ATOM 0 H GLU A 17 -10.592 5.030 7.970 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.937 2.916 9.693 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.332 3.794 8.118 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.340 2.216 8.879 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.234 3.420 10.601 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.540 3.592 11.013 1.00 0.00 H new ATOM 263 N GLN A 18 -10.489 2.009 6.524 1.00 0.00 N ATOM 264 CA GLN A 18 -10.314 0.937 5.550 1.00 0.00 C ATOM 265 C GLN A 18 -8.833 0.581 5.346 1.00 0.00 C ATOM 266 O GLN A 18 -8.463 -0.595 5.366 1.00 0.00 O ATOM 267 CB GLN A 18 -10.961 1.373 4.229 1.00 0.00 C ATOM 268 CG GLN A 18 -12.493 1.429 4.303 1.00 0.00 C ATOM 269 CD GLN A 18 -13.066 1.859 2.954 1.00 0.00 C ATOM 270 OE1 GLN A 18 -12.551 2.746 2.290 1.00 0.00 O ATOM 271 NE2 GLN A 18 -14.123 1.221 2.495 1.00 0.00 N ATOM 0 H GLN A 18 -10.997 2.813 6.156 1.00 0.00 H new ATOM 0 HA GLN A 18 -10.798 0.035 5.924 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.580 2.356 3.951 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.666 0.681 3.440 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -12.888 0.452 4.580 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -12.802 2.129 5.079 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -14.553 0.481 3.050 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.512 1.467 1.585 1.00 0.00 H new ATOM 280 N LEU A 19 -7.982 1.597 5.179 1.00 0.00 N ATOM 281 CA LEU A 19 -6.548 1.448 4.923 1.00 0.00 C ATOM 282 C LEU A 19 -5.804 0.715 6.033 1.00 0.00 C ATOM 283 O LEU A 19 -4.741 0.176 5.739 1.00 0.00 O ATOM 284 CB LEU A 19 -5.911 2.837 4.736 1.00 0.00 C ATOM 285 CG LEU A 19 -5.793 3.315 3.280 1.00 0.00 C ATOM 286 CD1 LEU A 19 -6.990 2.992 2.390 1.00 0.00 C ATOM 287 CD2 LEU A 19 -5.595 4.833 3.284 1.00 0.00 C ATOM 0 H LEU A 19 -8.280 2.572 5.219 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.459 0.844 4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.499 3.566 5.294 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.915 2.824 5.179 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.947 2.773 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.808 3.371 1.384 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.133 1.912 2.351 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.885 3.462 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.509 5.191 2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.449 5.310 3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.686 5.080 3.832 1.00 0.00 H new ATOM 299 N LEU A 20 -6.311 0.665 7.271 1.00 0.00 N ATOM 300 CA LEU A 20 -5.561 0.051 8.366 1.00 0.00 C ATOM 301 C LEU A 20 -5.234 -1.415 8.059 1.00 0.00 C ATOM 302 O LEU A 20 -4.172 -1.906 8.424 1.00 0.00 O ATOM 303 CB LEU A 20 -6.332 0.151 9.699 1.00 0.00 C ATOM 304 CG LEU A 20 -5.470 0.683 10.861 1.00 0.00 C ATOM 305 CD1 LEU A 20 -6.270 0.603 12.167 1.00 0.00 C ATOM 306 CD2 LEU A 20 -4.154 -0.079 11.056 1.00 0.00 C ATOM 0 H LEU A 20 -7.224 1.037 7.534 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.626 0.603 8.466 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.193 0.806 9.565 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.718 -0.834 9.963 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.214 1.711 10.603 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.662 0.979 12.990 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.173 1.207 12.078 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.544 -0.434 12.363 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.603 0.354 11.891 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.368 -1.127 11.266 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.554 -0.006 10.149 1.00 0.00 H new ATOM 318 N GLU A 21 -6.130 -2.115 7.364 1.00 0.00 N ATOM 319 CA GLU A 21 -5.954 -3.543 7.102 1.00 0.00 C ATOM 320 C GLU A 21 -4.926 -3.761 5.984 1.00 0.00 C ATOM 321 O GLU A 21 -4.130 -4.699 6.043 1.00 0.00 O ATOM 322 CB GLU A 21 -7.304 -4.171 6.730 1.00 0.00 C ATOM 323 CG GLU A 21 -8.436 -3.824 7.719 1.00 0.00 C ATOM 324 CD GLU A 21 -9.148 -5.040 8.305 1.00 0.00 C ATOM 325 OE1 GLU A 21 -9.479 -5.954 7.529 1.00 0.00 O ATOM 326 OE2 GLU A 21 -9.400 -5.036 9.534 1.00 0.00 O ATOM 0 H GLU A 21 -6.984 -1.717 6.973 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.578 -4.027 8.004 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.589 -3.837 5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.192 -5.254 6.684 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.022 -3.231 8.535 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.169 -3.198 7.210 1.00 0.00 H new ATOM 333 N LEU A 22 -4.938 -2.864 4.993 1.00 0.00 N ATOM 334 CA LEU A 22 -4.009 -2.796 3.871 1.00 0.00 C ATOM 335 C LEU A 22 -2.595 -2.489 4.364 1.00 0.00 C ATOM 336 O LEU A 22 -1.623 -3.019 3.827 1.00 0.00 O ATOM 337 CB LEU A 22 -4.505 -1.701 2.901 1.00 0.00 C ATOM 338 CG LEU A 22 -5.271 -2.274 1.697 1.00 0.00 C ATOM 339 CD1 LEU A 22 -6.154 -1.193 1.055 1.00 0.00 C ATOM 340 CD2 LEU A 22 -4.341 -2.893 0.647 1.00 0.00 C ATOM 0 H LEU A 22 -5.639 -2.124 4.954 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.972 -3.756 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.151 -1.009 3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.651 -1.126 2.542 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.903 -3.076 2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.688 -1.617 0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.872 -0.827 1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.529 -0.367 0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.934 -3.282 -0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.655 -2.132 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.772 -3.706 1.099 1.00 0.00 H new ATOM 352 N GLU A 23 -2.492 -1.644 5.389 1.00 0.00 N ATOM 353 CA GLU A 23 -1.257 -1.339 6.089 1.00 0.00 C ATOM 354 C GLU A 23 -0.769 -2.565 6.869 1.00 0.00 C ATOM 355 O GLU A 23 0.399 -2.932 6.730 1.00 0.00 O ATOM 356 CB GLU A 23 -1.494 -0.133 7.014 1.00 0.00 C ATOM 357 CG GLU A 23 -1.668 1.190 6.246 1.00 0.00 C ATOM 358 CD GLU A 23 -0.321 1.765 5.822 1.00 0.00 C ATOM 359 OE1 GLU A 23 0.458 2.219 6.686 1.00 0.00 O ATOM 360 OE2 GLU A 23 0.000 1.776 4.613 1.00 0.00 O ATOM 0 H GLU A 23 -3.296 -1.139 5.763 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.476 -1.082 5.374 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.382 -0.315 7.619 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.654 -0.039 7.702 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.288 1.023 5.365 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.193 1.911 6.873 1.00 0.00 H new ATOM 367 N LYS A 24 -1.642 -3.208 7.658 1.00 0.00 N ATOM 368 CA LYS A 24 -1.278 -4.313 8.547 1.00 0.00 C ATOM 369 C LYS A 24 -0.549 -5.436 7.819 1.00 0.00 C ATOM 370 O LYS A 24 0.491 -5.881 8.312 1.00 0.00 O ATOM 371 CB LYS A 24 -2.522 -4.847 9.276 1.00 0.00 C ATOM 372 CG LYS A 24 -2.850 -4.002 10.513 1.00 0.00 C ATOM 373 CD LYS A 24 -4.229 -4.353 11.097 1.00 0.00 C ATOM 374 CE LYS A 24 -4.400 -3.708 12.479 1.00 0.00 C ATOM 375 NZ LYS A 24 -5.629 -4.150 13.172 1.00 0.00 N ATOM 0 H LYS A 24 -2.633 -2.969 7.695 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.579 -3.916 9.283 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.374 -4.845 8.596 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.355 -5.882 9.574 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.084 -4.157 11.272 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.826 -2.945 10.248 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.015 -4.006 10.426 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.333 -5.435 11.177 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.534 -3.949 13.096 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.421 -2.624 12.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.692 -3.683 14.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.460 -3.898 12.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.601 -5.181 13.305 1.00 0.00 H new ATOM 389 N GLU A 25 -1.079 -5.897 6.684 1.00 0.00 N ATOM 390 CA GLU A 25 -0.450 -6.955 5.889 1.00 0.00 C ATOM 391 C GLU A 25 0.955 -6.549 5.450 1.00 0.00 C ATOM 392 O GLU A 25 1.885 -7.361 5.472 1.00 0.00 O ATOM 393 CB GLU A 25 -1.305 -7.254 4.648 1.00 0.00 C ATOM 394 CG GLU A 25 -2.477 -8.180 4.958 1.00 0.00 C ATOM 395 CD GLU A 25 -2.076 -9.637 4.846 1.00 0.00 C ATOM 396 OE1 GLU A 25 -1.180 -10.074 5.598 1.00 0.00 O ATOM 397 OE2 GLU A 25 -2.637 -10.407 4.043 1.00 0.00 O ATOM 0 H GLU A 25 -1.953 -5.549 6.291 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.376 -7.847 6.511 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.684 -6.318 4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.679 -7.709 3.880 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.845 -7.979 5.964 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.298 -7.973 4.271 1.00 0.00 H new ATOM 404 N PHE A 26 1.132 -5.273 5.098 1.00 0.00 N ATOM 405 CA PHE A 26 2.380 -4.778 4.540 1.00 0.00 C ATOM 406 C PHE A 26 3.517 -4.799 5.557 1.00 0.00 C ATOM 407 O PHE A 26 4.675 -4.718 5.146 1.00 0.00 O ATOM 408 CB PHE A 26 2.188 -3.359 3.992 1.00 0.00 C ATOM 409 CG PHE A 26 2.621 -3.198 2.550 1.00 0.00 C ATOM 410 CD1 PHE A 26 3.987 -3.196 2.196 1.00 0.00 C ATOM 411 CD2 PHE A 26 1.646 -3.003 1.557 1.00 0.00 C ATOM 412 CE1 PHE A 26 4.368 -2.936 0.868 1.00 0.00 C ATOM 413 CE2 PHE A 26 2.033 -2.764 0.228 1.00 0.00 C ATOM 414 CZ PHE A 26 3.393 -2.702 -0.114 1.00 0.00 C ATOM 0 H PHE A 26 0.410 -4.559 5.194 1.00 0.00 H new ATOM 0 HA PHE A 26 2.660 -5.448 3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.137 -3.085 4.079 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.751 -2.661 4.611 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.739 -3.394 2.945 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.598 -3.037 1.816 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.415 -2.916 0.603 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.280 -2.627 -0.534 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.688 -2.475 -1.128 1.00 0.00 H new ATOM 424 N HIS A 27 3.218 -4.939 6.849 1.00 0.00 N ATOM 425 CA HIS A 27 4.245 -4.992 7.880 1.00 0.00 C ATOM 426 C HIS A 27 4.926 -6.365 7.927 1.00 0.00 C ATOM 427 O HIS A 27 6.004 -6.488 8.505 1.00 0.00 O ATOM 428 CB HIS A 27 3.605 -4.672 9.233 1.00 0.00 C ATOM 429 CG HIS A 27 4.579 -4.233 10.303 1.00 0.00 C ATOM 430 ND1 HIS A 27 4.731 -4.799 11.551 1.00 0.00 N ATOM 431 CD2 HIS A 27 5.404 -3.141 10.240 1.00 0.00 C ATOM 432 CE1 HIS A 27 5.618 -4.053 12.227 1.00 0.00 C ATOM 433 NE2 HIS A 27 6.066 -3.030 11.470 1.00 0.00 N ATOM 0 H HIS A 27 2.265 -5.018 7.204 1.00 0.00 H new ATOM 0 HA HIS A 27 5.014 -4.256 7.646 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.862 -3.887 9.092 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.072 -5.555 9.586 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.523 -2.482 9.392 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.932 -4.246 13.242 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.748 -2.320 11.738 1.00 0.00 H new ATOM 441 N CYS A 28 4.300 -7.397 7.358 1.00 0.00 N ATOM 442 CA CYS A 28 4.758 -8.777 7.424 1.00 0.00 C ATOM 443 C CYS A 28 5.217 -9.254 6.050 1.00 0.00 C ATOM 444 O CYS A 28 6.283 -9.872 5.927 1.00 0.00 O ATOM 445 CB CYS A 28 3.594 -9.627 7.936 1.00 0.00 C ATOM 446 SG CYS A 28 4.055 -11.374 8.012 1.00 0.00 S ATOM 0 H CYS A 28 3.437 -7.288 6.825 1.00 0.00 H new ATOM 0 HA CYS A 28 5.611 -8.865 8.097 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.295 -9.282 8.926 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.732 -9.502 7.281 1.00 0.00 H new ATOM 0 HG CYS A 28 3.049 -12.070 8.452 1.00 0.00 H new ATOM 452 N LYS A 29 4.388 -9.042 5.029 1.00 0.00 N ATOM 453 CA LYS A 29 4.586 -9.567 3.691 1.00 0.00 C ATOM 454 C LYS A 29 4.475 -8.423 2.704 1.00 0.00 C ATOM 455 O LYS A 29 3.390 -7.930 2.393 1.00 0.00 O ATOM 456 CB LYS A 29 3.663 -10.766 3.425 1.00 0.00 C ATOM 457 CG LYS A 29 2.183 -10.604 3.837 1.00 0.00 C ATOM 458 CD LYS A 29 1.183 -10.647 2.678 1.00 0.00 C ATOM 459 CE LYS A 29 1.236 -11.912 1.812 1.00 0.00 C ATOM 460 NZ LYS A 29 1.106 -13.156 2.591 1.00 0.00 N ATOM 0 H LYS A 29 3.539 -8.484 5.119 1.00 0.00 H new ATOM 0 HA LYS A 29 5.587 -9.982 3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.697 -10.992 2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.070 -11.632 3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.930 -11.393 4.546 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.069 -9.655 4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.177 -10.547 3.084 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.356 -9.781 2.038 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.438 -11.870 1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.179 -11.931 1.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.699 -13.901 1.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.044 -13.455 2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.483 -12.991 3.407 1.00 0.00 H new ATOM 474 N LYS A 30 5.631 -7.991 2.204 1.00 0.00 N ATOM 475 CA LYS A 30 5.817 -6.858 1.302 1.00 0.00 C ATOM 476 C LYS A 30 5.234 -7.123 -0.095 1.00 0.00 C ATOM 477 O LYS A 30 5.327 -6.256 -0.971 1.00 0.00 O ATOM 478 CB LYS A 30 7.321 -6.550 1.317 1.00 0.00 C ATOM 479 CG LYS A 30 7.731 -5.189 0.737 1.00 0.00 C ATOM 480 CD LYS A 30 8.443 -5.374 -0.601 1.00 0.00 C ATOM 481 CE LYS A 30 9.839 -5.985 -0.409 1.00 0.00 C ATOM 482 NZ LYS A 30 10.363 -6.547 -1.668 1.00 0.00 N ATOM 0 H LYS A 30 6.513 -8.449 2.431 1.00 0.00 H new ATOM 0 HA LYS A 30 5.262 -5.980 1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.674 -6.606 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.838 -7.331 0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.849 -4.563 0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.387 -4.671 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.847 -6.019 -1.247 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.531 -4.412 -1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.523 -5.222 -0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.793 -6.768 0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.307 -6.951 -1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.723 -7.292 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.430 -5.795 -2.383 1.00 0.00 H new ATOM 496 N TYR A 31 4.648 -8.294 -0.331 1.00 0.00 N ATOM 497 CA TYR A 31 3.954 -8.688 -1.540 1.00 0.00 C ATOM 498 C TYR A 31 2.635 -9.306 -1.098 1.00 0.00 C ATOM 499 O TYR A 31 2.623 -10.250 -0.311 1.00 0.00 O ATOM 500 CB TYR A 31 4.814 -9.641 -2.379 1.00 0.00 C ATOM 501 CG TYR A 31 5.440 -10.814 -1.640 1.00 0.00 C ATOM 502 CD1 TYR A 31 6.570 -10.607 -0.821 1.00 0.00 C ATOM 503 CD2 TYR A 31 4.928 -12.116 -1.800 1.00 0.00 C ATOM 504 CE1 TYR A 31 7.158 -11.681 -0.138 1.00 0.00 C ATOM 505 CE2 TYR A 31 5.531 -13.201 -1.138 1.00 0.00 C ATOM 506 CZ TYR A 31 6.637 -12.983 -0.289 1.00 0.00 C ATOM 507 OH TYR A 31 7.172 -14.007 0.424 1.00 0.00 O ATOM 0 H TYR A 31 4.649 -9.037 0.368 1.00 0.00 H new ATOM 0 HA TYR A 31 3.759 -7.836 -2.191 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.198 -10.036 -3.187 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.614 -9.062 -2.841 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.985 -9.615 -0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.069 -12.282 -2.433 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.010 -11.511 0.504 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.148 -14.201 -1.279 1.00 0.00 H new ATOM 0 HH TYR A 31 6.700 -14.838 0.207 1.00 0.00 H new ATOM 517 N LEU A 32 1.521 -8.726 -1.544 1.00 0.00 N ATOM 518 CA LEU A 32 0.189 -9.264 -1.326 1.00 0.00 C ATOM 519 C LEU A 32 -0.057 -10.241 -2.473 1.00 0.00 C ATOM 520 O LEU A 32 -0.019 -9.835 -3.640 1.00 0.00 O ATOM 521 CB LEU A 32 -0.851 -8.121 -1.288 1.00 0.00 C ATOM 522 CG LEU A 32 -1.961 -8.326 -0.244 1.00 0.00 C ATOM 523 CD1 LEU A 32 -1.438 -8.241 1.193 1.00 0.00 C ATOM 524 CD2 LEU A 32 -3.046 -7.258 -0.395 1.00 0.00 C ATOM 0 H LEU A 32 1.525 -7.855 -2.075 1.00 0.00 H new ATOM 0 HA LEU A 32 0.099 -9.777 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.338 -7.182 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.306 -8.023 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.360 -9.324 -0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.262 -8.393 1.890 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.683 -9.011 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.996 -7.259 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.823 -7.420 0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.607 -6.271 -0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.483 -7.322 -1.392 1.00 0.00 H new ATOM 536 N SER A 33 -0.220 -11.526 -2.178 1.00 0.00 N ATOM 537 CA SER A 33 -0.556 -12.534 -3.180 1.00 0.00 C ATOM 538 C SER A 33 -2.043 -12.424 -3.569 1.00 0.00 C ATOM 539 O SER A 33 -2.710 -11.422 -3.285 1.00 0.00 O ATOM 540 CB SER A 33 -0.121 -13.925 -2.698 1.00 0.00 C ATOM 541 OG SER A 33 1.228 -13.902 -2.270 1.00 0.00 O ATOM 0 H SER A 33 -0.123 -11.900 -1.234 1.00 0.00 H new ATOM 0 HA SER A 33 -0.000 -12.356 -4.101 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.763 -14.250 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.241 -14.649 -3.504 1.00 0.00 H new ATOM 0 HG SER A 33 1.489 -14.796 -1.964 1.00 0.00 H new ATOM 547 N LEU A 34 -2.558 -13.393 -4.323 1.00 0.00 N ATOM 548 CA LEU A 34 -3.860 -13.321 -4.978 1.00 0.00 C ATOM 549 C LEU A 34 -5.000 -13.365 -3.957 1.00 0.00 C ATOM 550 O LEU A 34 -5.846 -12.476 -3.950 1.00 0.00 O ATOM 551 CB LEU A 34 -3.957 -14.458 -6.013 1.00 0.00 C ATOM 552 CG LEU A 34 -4.744 -14.143 -7.295 1.00 0.00 C ATOM 553 CD1 LEU A 34 -6.242 -13.982 -7.044 1.00 0.00 C ATOM 554 CD2 LEU A 34 -4.178 -12.938 -8.059 1.00 0.00 C ATOM 0 H LEU A 34 -2.069 -14.271 -4.499 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.959 -12.367 -5.497 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.946 -14.752 -6.295 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.417 -15.321 -5.532 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.617 -15.017 -7.934 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.747 -13.761 -7.984 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.642 -14.906 -6.626 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.408 -13.165 -6.342 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.774 -12.763 -8.955 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.212 -12.054 -7.422 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.145 -13.140 -8.344 1.00 0.00 H new ATOM 566 N THR A 35 -5.021 -14.368 -3.080 1.00 0.00 N ATOM 567 CA THR A 35 -6.047 -14.477 -2.045 1.00 0.00 C ATOM 568 C THR A 35 -5.879 -13.374 -0.989 1.00 0.00 C ATOM 569 O THR A 35 -6.872 -12.885 -0.450 1.00 0.00 O ATOM 570 CB THR A 35 -5.977 -15.894 -1.452 1.00 0.00 C ATOM 571 OG1 THR A 35 -6.457 -16.824 -2.410 1.00 0.00 O ATOM 572 CG2 THR A 35 -6.768 -16.088 -0.160 1.00 0.00 C ATOM 0 H THR A 35 -4.334 -15.121 -3.067 1.00 0.00 H new ATOM 0 HA THR A 35 -7.040 -14.328 -2.468 1.00 0.00 H new ATOM 0 HB THR A 35 -4.928 -16.056 -1.202 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.413 -17.729 -2.038 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.659 -17.117 0.182 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.389 -15.409 0.604 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.821 -15.876 -0.343 1.00 0.00 H new ATOM 580 N GLU A 36 -4.649 -12.932 -0.706 1.00 0.00 N ATOM 581 CA GLU A 36 -4.405 -11.891 0.280 1.00 0.00 C ATOM 582 C GLU A 36 -4.981 -10.577 -0.252 1.00 0.00 C ATOM 583 O GLU A 36 -5.559 -9.796 0.497 1.00 0.00 O ATOM 584 CB GLU A 36 -2.903 -11.784 0.592 1.00 0.00 C ATOM 585 CG GLU A 36 -2.346 -12.959 1.410 1.00 0.00 C ATOM 586 CD GLU A 36 -1.728 -14.097 0.587 1.00 0.00 C ATOM 587 OE1 GLU A 36 -2.441 -14.787 -0.178 1.00 0.00 O ATOM 588 OE2 GLU A 36 -0.510 -14.343 0.751 1.00 0.00 O ATOM 0 H GLU A 36 -3.804 -13.287 -1.154 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.899 -12.134 1.221 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.352 -11.715 -0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.721 -10.858 1.137 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.590 -12.577 2.096 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.151 -13.369 2.020 1.00 0.00 H new ATOM 595 N ARG A 37 -4.930 -10.361 -1.570 1.00 0.00 N ATOM 596 CA ARG A 37 -5.587 -9.231 -2.209 1.00 0.00 C ATOM 597 C ARG A 37 -7.111 -9.216 -2.024 1.00 0.00 C ATOM 598 O ARG A 37 -7.712 -8.156 -2.212 1.00 0.00 O ATOM 599 CB ARG A 37 -5.107 -9.169 -3.672 1.00 0.00 C ATOM 600 CG ARG A 37 -5.713 -8.084 -4.571 1.00 0.00 C ATOM 601 CD ARG A 37 -7.003 -8.495 -5.283 1.00 0.00 C ATOM 602 NE ARG A 37 -6.810 -9.488 -6.351 1.00 0.00 N ATOM 603 CZ ARG A 37 -7.609 -10.541 -6.576 1.00 0.00 C ATOM 604 NH1 ARG A 37 -8.387 -11.069 -5.640 1.00 0.00 N ATOM 605 NH2 ARG A 37 -7.655 -11.085 -7.783 1.00 0.00 N ATOM 0 H ARG A 37 -4.430 -10.969 -2.219 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.295 -8.306 -1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.025 -9.035 -3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.306 -10.137 -4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.913 -7.199 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.975 -7.798 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.698 -8.899 -4.547 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.470 -7.606 -5.708 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.007 -9.366 -6.968 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.394 -10.673 -4.700 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.978 -11.871 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.084 -10.703 -8.537 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.261 -11.886 -7.959 1.00 0.00 H new ATOM 619 N SER A 38 -7.751 -10.324 -1.644 1.00 0.00 N ATOM 620 CA SER A 38 -9.169 -10.351 -1.306 1.00 0.00 C ATOM 621 C SER A 38 -9.434 -10.259 0.203 1.00 0.00 C ATOM 622 O SER A 38 -10.604 -10.127 0.558 1.00 0.00 O ATOM 623 CB SER A 38 -9.840 -11.584 -1.923 1.00 0.00 C ATOM 624 OG SER A 38 -10.028 -11.373 -3.311 1.00 0.00 O ATOM 0 H SER A 38 -7.294 -11.232 -1.563 1.00 0.00 H new ATOM 0 HA SER A 38 -9.616 -9.455 -1.737 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.223 -12.468 -1.759 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.799 -11.770 -1.439 1.00 0.00 H new ATOM 0 HG SER A 38 -10.455 -12.161 -3.707 1.00 0.00 H new ATOM 630 N GLN A 39 -8.411 -10.248 1.079 1.00 0.00 N ATOM 631 CA GLN A 39 -8.623 -10.088 2.526 1.00 0.00 C ATOM 632 C GLN A 39 -9.388 -8.792 2.760 1.00 0.00 C ATOM 633 O GLN A 39 -10.534 -8.800 3.204 1.00 0.00 O ATOM 634 CB GLN A 39 -7.305 -10.078 3.315 1.00 0.00 C ATOM 635 CG GLN A 39 -6.830 -11.495 3.658 1.00 0.00 C ATOM 636 CD GLN A 39 -7.480 -12.108 4.906 1.00 0.00 C ATOM 637 OE1 GLN A 39 -8.164 -11.458 5.693 1.00 0.00 O ATOM 638 NE2 GLN A 39 -7.328 -13.407 5.096 1.00 0.00 N ATOM 0 H GLN A 39 -7.433 -10.348 0.808 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.194 -10.943 2.887 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.537 -9.570 2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.437 -9.507 4.234 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.028 -12.145 2.806 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.750 -11.476 3.801 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.762 -13.954 4.448 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.777 -13.862 5.891 1.00 0.00 H new ATOM 647 N ILE A 40 -8.766 -7.678 2.386 1.00 0.00 N ATOM 648 CA ILE A 40 -9.314 -6.355 2.615 1.00 0.00 C ATOM 649 C ILE A 40 -10.615 -6.189 1.813 1.00 0.00 C ATOM 650 O ILE A 40 -11.559 -5.571 2.311 1.00 0.00 O ATOM 651 CB ILE A 40 -8.230 -5.309 2.274 1.00 0.00 C ATOM 652 CG1 ILE A 40 -6.935 -5.550 3.094 1.00 0.00 C ATOM 653 CG2 ILE A 40 -8.740 -3.890 2.561 1.00 0.00 C ATOM 654 CD1 ILE A 40 -5.811 -6.201 2.272 1.00 0.00 C ATOM 0 H ILE A 40 -7.862 -7.673 1.913 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.585 -6.207 3.660 1.00 0.00 H new ATOM 0 HB ILE A 40 -8.004 -5.413 1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.582 -4.598 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.167 -6.186 3.949 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.962 -3.167 2.315 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.625 -3.692 1.956 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.996 -3.802 3.617 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.934 -6.342 2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.148 -7.167 1.897 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.554 -5.555 1.432 1.00 0.00 H new ATOM 666 N ALA A 41 -10.703 -6.745 0.597 1.00 0.00 N ATOM 667 CA ALA A 41 -11.909 -6.643 -0.222 1.00 0.00 C ATOM 668 C ALA A 41 -13.128 -7.239 0.484 1.00 0.00 C ATOM 669 O ALA A 41 -14.208 -6.656 0.380 1.00 0.00 O ATOM 670 CB ALA A 41 -11.712 -7.290 -1.592 1.00 0.00 C ATOM 0 H ALA A 41 -9.946 -7.272 0.161 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.098 -5.580 -0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.629 -7.196 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.896 -6.792 -2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.470 -8.345 -1.465 1.00 0.00 H new ATOM 676 N HIS A 42 -12.969 -8.320 1.258 1.00 0.00 N ATOM 677 CA HIS A 42 -14.091 -8.915 1.984 1.00 0.00 C ATOM 678 C HIS A 42 -14.197 -8.420 3.436 1.00 0.00 C ATOM 679 O HIS A 42 -15.147 -8.800 4.131 1.00 0.00 O ATOM 680 CB HIS A 42 -13.969 -10.445 1.920 1.00 0.00 C ATOM 681 CG HIS A 42 -15.247 -11.208 2.192 1.00 0.00 C ATOM 682 ND1 HIS A 42 -15.326 -12.571 2.339 1.00 0.00 N ATOM 683 CD2 HIS A 42 -16.528 -10.724 2.244 1.00 0.00 C ATOM 684 CE1 HIS A 42 -16.615 -12.906 2.477 1.00 0.00 C ATOM 685 NE2 HIS A 42 -17.396 -11.811 2.411 1.00 0.00 N ATOM 0 H HIS A 42 -12.078 -8.796 1.395 1.00 0.00 H new ATOM 0 HA HIS A 42 -15.015 -8.597 1.501 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.603 -10.723 0.932 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -13.215 -10.763 2.640 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -16.818 -9.686 2.169 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -16.977 -13.913 2.621 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -18.414 -11.779 2.471 1.00 0.00 H new ATOM 693 N ALA A 43 -13.263 -7.568 3.885 1.00 0.00 N ATOM 694 CA ALA A 43 -13.197 -7.150 5.263 1.00 0.00 C ATOM 695 C ALA A 43 -14.187 -6.023 5.416 1.00 0.00 C ATOM 696 O ALA A 43 -15.093 -6.122 6.247 1.00 0.00 O ATOM 697 CB ALA A 43 -11.793 -6.664 5.611 1.00 0.00 C ATOM 0 H ALA A 43 -12.541 -7.159 3.292 1.00 0.00 H new ATOM 0 HA ALA A 43 -13.430 -7.979 5.932 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.764 -6.353 6.655 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.079 -7.472 5.453 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.532 -5.819 4.974 1.00 0.00 H new ATOM 703 N LEU A 44 -14.015 -4.932 4.650 1.00 0.00 N ATOM 704 CA LEU A 44 -14.669 -3.705 5.019 1.00 0.00 C ATOM 705 C LEU A 44 -15.868 -3.383 4.103 1.00 0.00 C ATOM 706 O LEU A 44 -16.984 -3.801 4.399 1.00 0.00 O ATOM 707 CB LEU A 44 -13.608 -2.574 5.002 1.00 0.00 C ATOM 708 CG LEU A 44 -12.306 -2.756 5.789 1.00 0.00 C ATOM 709 CD1 LEU A 44 -12.536 -3.280 7.196 1.00 0.00 C ATOM 710 CD2 LEU A 44 -11.142 -3.357 4.999 1.00 0.00 C ATOM 0 H LEU A 44 -13.446 -4.891 3.804 1.00 0.00 H new ATOM 0 HA LEU A 44 -15.089 -3.804 6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -13.339 -2.392 3.961 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -14.089 -1.668 5.370 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.916 -1.752 5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.578 -3.389 7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -13.162 -2.579 7.747 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -13.033 -4.249 7.147 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.269 -3.444 5.646 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -11.422 -4.345 4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.904 -2.711 4.154 1.00 0.00 H new ATOM 722 N LYS A 45 -15.637 -2.666 2.994 1.00 0.00 N ATOM 723 CA LYS A 45 -16.573 -1.896 2.170 1.00 0.00 C ATOM 724 C LYS A 45 -15.918 -1.442 0.847 1.00 0.00 C ATOM 725 O LYS A 45 -16.470 -0.579 0.160 1.00 0.00 O ATOM 726 CB LYS A 45 -17.108 -0.639 2.917 1.00 0.00 C ATOM 727 CG LYS A 45 -17.740 -0.826 4.288 1.00 0.00 C ATOM 728 CD LYS A 45 -16.777 -0.600 5.467 1.00 0.00 C ATOM 729 CE LYS A 45 -17.585 -0.391 6.728 1.00 0.00 C ATOM 730 NZ LYS A 45 -18.333 -1.599 7.136 1.00 0.00 N ATOM 0 H LYS A 45 -14.692 -2.607 2.615 1.00 0.00 H new ATOM 0 HA LYS A 45 -17.407 -2.564 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -16.279 0.060 3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.846 -0.160 2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -18.581 -0.139 4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -18.145 -1.836 4.354 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -16.114 -1.458 5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.145 0.267 5.276 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.918 -0.092 7.536 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -18.286 0.430 6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.800 -1.426 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -19.050 -1.823 6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.675 -2.399 7.230 1.00 0.00 H new ATOM 744 N LEU A 46 -14.703 -1.890 0.511 1.00 0.00 N ATOM 745 CA LEU A 46 -13.935 -1.420 -0.646 1.00 0.00 C ATOM 746 C LEU A 46 -14.597 -1.958 -1.925 1.00 0.00 C ATOM 747 O LEU A 46 -15.572 -2.712 -1.870 1.00 0.00 O ATOM 748 CB LEU A 46 -12.448 -1.855 -0.554 1.00 0.00 C ATOM 749 CG LEU A 46 -11.587 -1.125 0.502 1.00 0.00 C ATOM 750 CD1 LEU A 46 -11.921 -1.588 1.911 1.00 0.00 C ATOM 751 CD2 LEU A 46 -10.096 -1.390 0.284 1.00 0.00 C ATOM 0 H LEU A 46 -14.216 -2.606 1.049 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.939 -0.330 -0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -12.416 -2.924 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.988 -1.710 -1.531 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.808 -0.064 0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.297 -1.054 2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.971 -1.384 2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.735 -2.659 1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.518 -0.863 1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.902 -2.460 0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.804 -1.036 -0.705 1.00 0.00 H new ATOM 763 N SER A 47 -14.074 -1.588 -3.092 1.00 0.00 N ATOM 764 CA SER A 47 -14.364 -2.243 -4.362 1.00 0.00 C ATOM 765 C SER A 47 -13.042 -2.858 -4.820 1.00 0.00 C ATOM 766 O SER A 47 -12.035 -2.154 -4.887 1.00 0.00 O ATOM 767 CB SER A 47 -14.936 -1.221 -5.358 1.00 0.00 C ATOM 768 OG SER A 47 -15.341 -1.829 -6.575 1.00 0.00 O ATOM 0 H SER A 47 -13.423 -0.808 -3.181 1.00 0.00 H new ATOM 0 HA SER A 47 -15.122 -3.022 -4.278 1.00 0.00 H new ATOM 0 HB2 SER A 47 -15.788 -0.713 -4.906 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.185 -0.459 -5.566 1.00 0.00 H new ATOM 0 HG SER A 47 -15.700 -1.145 -7.179 1.00 0.00 H new ATOM 774 N GLU A 48 -13.045 -4.155 -5.142 1.00 0.00 N ATOM 775 CA GLU A 48 -11.927 -4.922 -5.702 1.00 0.00 C ATOM 776 C GLU A 48 -11.235 -4.136 -6.830 1.00 0.00 C ATOM 777 O GLU A 48 -10.011 -4.014 -6.899 1.00 0.00 O ATOM 778 CB GLU A 48 -12.496 -6.233 -6.284 1.00 0.00 C ATOM 779 CG GLU A 48 -13.076 -7.216 -5.254 1.00 0.00 C ATOM 780 CD GLU A 48 -13.859 -8.345 -5.931 1.00 0.00 C ATOM 781 OE1 GLU A 48 -14.797 -8.046 -6.709 1.00 0.00 O ATOM 782 OE2 GLU A 48 -13.554 -9.537 -5.696 1.00 0.00 O ATOM 0 H GLU A 48 -13.876 -4.732 -5.011 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.195 -5.120 -4.919 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.277 -5.983 -7.002 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.705 -6.738 -6.837 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.267 -7.640 -4.659 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.730 -6.680 -4.567 1.00 0.00 H new ATOM 789 N VAL A 49 -12.057 -3.557 -7.708 1.00 0.00 N ATOM 790 CA VAL A 49 -11.663 -2.805 -8.892 1.00 0.00 C ATOM 791 C VAL A 49 -10.921 -1.508 -8.532 1.00 0.00 C ATOM 792 O VAL A 49 -10.205 -0.951 -9.365 1.00 0.00 O ATOM 793 CB VAL A 49 -12.954 -2.520 -9.693 1.00 0.00 C ATOM 794 CG1 VAL A 49 -12.689 -1.700 -10.959 1.00 0.00 C ATOM 795 CG2 VAL A 49 -13.661 -3.826 -10.075 1.00 0.00 C ATOM 0 H VAL A 49 -13.070 -3.605 -7.602 1.00 0.00 H new ATOM 0 HA VAL A 49 -10.959 -3.384 -9.490 1.00 0.00 H new ATOM 0 HB VAL A 49 -13.597 -1.932 -9.038 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -13.628 -1.528 -11.484 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -12.245 -0.743 -10.686 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -12.004 -2.245 -11.609 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.566 -3.598 -10.638 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.996 -4.434 -10.688 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -13.924 -4.375 -9.171 1.00 0.00 H new ATOM 805 N GLN A 50 -11.066 -1.019 -7.304 1.00 0.00 N ATOM 806 CA GLN A 50 -10.304 0.070 -6.731 1.00 0.00 C ATOM 807 C GLN A 50 -9.042 -0.468 -6.036 1.00 0.00 C ATOM 808 O GLN A 50 -7.982 0.157 -6.136 1.00 0.00 O ATOM 809 CB GLN A 50 -11.231 0.826 -5.759 1.00 0.00 C ATOM 810 CG GLN A 50 -11.349 2.315 -6.076 1.00 0.00 C ATOM 811 CD GLN A 50 -10.062 3.071 -5.804 1.00 0.00 C ATOM 812 OE1 GLN A 50 -9.684 3.208 -4.546 1.00 0.00 O flip ATOM 813 NE2 GLN A 50 -9.353 3.513 -6.704 1.00 0.00 N flip ATOM 0 H GLN A 50 -11.756 -1.396 -6.654 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.959 0.758 -7.503 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -12.223 0.375 -5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -10.856 0.706 -4.742 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.625 2.439 -7.123 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -12.153 2.747 -5.481 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.641 3.410 -7.677 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.477 3.983 -6.478 1.00 0.00 H new ATOM 822 N VAL A 51 -9.121 -1.601 -5.327 1.00 0.00 N ATOM 823 CA VAL A 51 -7.999 -2.179 -4.575 1.00 0.00 C ATOM 824 C VAL A 51 -6.821 -2.442 -5.511 1.00 0.00 C ATOM 825 O VAL A 51 -5.688 -2.088 -5.190 1.00 0.00 O ATOM 826 CB VAL A 51 -8.443 -3.455 -3.826 1.00 0.00 C ATOM 827 CG1 VAL A 51 -7.263 -4.180 -3.161 1.00 0.00 C ATOM 828 CG2 VAL A 51 -9.451 -3.118 -2.724 1.00 0.00 C ATOM 0 H VAL A 51 -9.978 -2.150 -5.258 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.669 -1.465 -3.820 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.891 -4.103 -4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.626 -5.070 -2.647 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.539 -4.470 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.786 -3.515 -2.441 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -9.749 -4.033 -2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.994 -2.434 -2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -10.329 -2.648 -3.166 1.00 0.00 H new ATOM 838 N LYS A 52 -7.076 -2.984 -6.705 1.00 0.00 N ATOM 839 CA LYS A 52 -6.057 -3.311 -7.693 1.00 0.00 C ATOM 840 C LYS A 52 -5.078 -2.162 -8.015 1.00 0.00 C ATOM 841 O LYS A 52 -3.939 -2.424 -8.404 1.00 0.00 O ATOM 842 CB LYS A 52 -6.770 -3.871 -8.931 1.00 0.00 C ATOM 843 CG LYS A 52 -7.717 -2.861 -9.589 1.00 0.00 C ATOM 844 CD LYS A 52 -7.509 -2.734 -11.097 1.00 0.00 C ATOM 845 CE LYS A 52 -7.930 -4.023 -11.806 1.00 0.00 C ATOM 846 NZ LYS A 52 -7.404 -4.073 -13.180 1.00 0.00 N ATOM 0 H LYS A 52 -8.021 -3.211 -7.014 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.394 -4.067 -7.271 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.024 -4.188 -9.660 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.336 -4.758 -8.647 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.747 -3.159 -9.395 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.575 -1.885 -9.126 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.089 -1.895 -11.481 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.461 -2.521 -11.309 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.569 -4.884 -11.244 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.018 -4.090 -11.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -7.706 -4.958 -13.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -7.769 -3.263 -13.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.365 -4.033 -13.156 1.00 0.00 H new ATOM 860 N ILE A 53 -5.469 -0.894 -7.853 1.00 0.00 N ATOM 861 CA ILE A 53 -4.603 0.255 -8.139 1.00 0.00 C ATOM 862 C ILE A 53 -3.757 0.630 -6.919 1.00 0.00 C ATOM 863 O ILE A 53 -2.707 1.253 -7.081 1.00 0.00 O ATOM 864 CB ILE A 53 -5.462 1.440 -8.615 1.00 0.00 C ATOM 865 CG1 ILE A 53 -6.227 1.076 -9.906 1.00 0.00 C ATOM 866 CG2 ILE A 53 -4.680 2.746 -8.862 1.00 0.00 C ATOM 867 CD1 ILE A 53 -7.731 0.990 -9.670 1.00 0.00 C ATOM 0 H ILE A 53 -6.397 -0.635 -7.519 1.00 0.00 H new ATOM 0 HA ILE A 53 -3.908 -0.015 -8.934 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.147 1.631 -7.789 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.022 1.823 -10.673 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.864 0.121 -10.286 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -5.367 3.524 -9.194 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.195 3.060 -7.938 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -3.924 2.578 -9.629 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -8.232 0.732 -10.603 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.939 0.224 -8.923 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -8.099 1.953 -9.315 1.00 0.00 H new ATOM 879 N TRP A 54 -4.136 0.236 -5.701 1.00 0.00 N ATOM 880 CA TRP A 54 -3.353 0.542 -4.505 1.00 0.00 C ATOM 881 C TRP A 54 -1.954 -0.081 -4.640 1.00 0.00 C ATOM 882 O TRP A 54 -0.950 0.554 -4.303 1.00 0.00 O ATOM 883 CB TRP A 54 -4.102 0.046 -3.258 1.00 0.00 C ATOM 884 CG TRP A 54 -3.875 0.817 -1.988 1.00 0.00 C ATOM 885 CD1 TRP A 54 -4.553 1.929 -1.619 1.00 0.00 C ATOM 886 CD2 TRP A 54 -2.963 0.531 -0.881 1.00 0.00 C ATOM 887 NE1 TRP A 54 -4.195 2.291 -0.335 1.00 0.00 N ATOM 888 CE2 TRP A 54 -3.234 1.448 0.179 1.00 0.00 C ATOM 889 CE3 TRP A 54 -1.916 -0.390 -0.675 1.00 0.00 C ATOM 890 CZ2 TRP A 54 -2.547 1.408 1.402 1.00 0.00 C ATOM 891 CZ3 TRP A 54 -1.214 -0.427 0.543 1.00 0.00 C ATOM 892 CH2 TRP A 54 -1.539 0.453 1.587 1.00 0.00 C ATOM 0 H TRP A 54 -4.985 -0.298 -5.518 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.223 1.619 -4.396 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -5.170 0.054 -3.476 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -3.821 -0.992 -3.082 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -5.267 2.454 -2.236 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.592 3.083 0.170 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -1.649 -1.077 -1.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -2.792 2.104 2.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.415 -1.141 0.677 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.014 0.394 2.529 1.00 0.00 H new ATOM 903 N PHE A 55 -1.875 -1.263 -5.260 1.00 0.00 N ATOM 904 CA PHE A 55 -0.614 -1.935 -5.585 1.00 0.00 C ATOM 905 C PHE A 55 0.125 -1.162 -6.673 1.00 0.00 C ATOM 906 O PHE A 55 1.324 -0.906 -6.542 1.00 0.00 O ATOM 907 CB PHE A 55 -0.865 -3.376 -6.053 1.00 0.00 C ATOM 908 CG PHE A 55 -1.883 -4.118 -5.222 1.00 0.00 C ATOM 909 CD1 PHE A 55 -1.640 -4.360 -3.860 1.00 0.00 C ATOM 910 CD2 PHE A 55 -3.118 -4.484 -5.787 1.00 0.00 C ATOM 911 CE1 PHE A 55 -2.643 -4.938 -3.069 1.00 0.00 C ATOM 912 CE2 PHE A 55 -4.122 -5.054 -4.993 1.00 0.00 C ATOM 913 CZ PHE A 55 -3.885 -5.274 -3.625 1.00 0.00 C ATOM 0 H PHE A 55 -2.699 -1.787 -5.554 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.003 -1.966 -4.683 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -1.200 -3.358 -7.090 1.00 0.00 H new ATOM 0 HB3 PHE A 55 0.077 -3.924 -6.032 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.686 -4.102 -3.424 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.294 -4.325 -6.841 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.457 -5.126 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -5.073 -5.323 -5.430 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.658 -5.701 -3.004 1.00 0.00 H new ATOM 923 N GLN A 56 -0.589 -0.740 -7.722 1.00 0.00 N ATOM 924 CA GLN A 56 -0.085 0.113 -8.789 1.00 0.00 C ATOM 925 C GLN A 56 0.415 1.481 -8.280 1.00 0.00 C ATOM 926 O GLN A 56 1.113 2.189 -9.003 1.00 0.00 O ATOM 927 CB GLN A 56 -1.204 0.272 -9.825 1.00 0.00 C ATOM 928 CG GLN A 56 -0.687 0.409 -11.264 1.00 0.00 C ATOM 929 CD GLN A 56 -1.239 -0.702 -12.157 1.00 0.00 C ATOM 930 OE1 GLN A 56 -0.504 -1.531 -12.693 1.00 0.00 O ATOM 931 NE2 GLN A 56 -2.548 -0.765 -12.296 1.00 0.00 N ATOM 0 H GLN A 56 -1.568 -0.996 -7.850 1.00 0.00 H new ATOM 0 HA GLN A 56 0.789 -0.357 -9.239 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.869 -0.590 -9.766 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -1.798 1.151 -9.575 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -0.976 1.380 -11.666 1.00 0.00 H new ATOM 0 HG3 GLN A 56 0.402 0.374 -11.267 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -3.143 -0.070 -11.845 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -2.966 -1.509 -12.855 1.00 0.00 H new ATOM 940 N ASN A 57 0.082 1.873 -7.045 1.00 0.00 N ATOM 941 CA ASN A 57 0.583 3.079 -6.385 1.00 0.00 C ATOM 942 C ASN A 57 1.724 2.780 -5.411 1.00 0.00 C ATOM 943 O ASN A 57 2.388 3.716 -4.964 1.00 0.00 O ATOM 944 CB ASN A 57 -0.539 3.793 -5.611 1.00 0.00 C ATOM 945 CG ASN A 57 -1.679 4.406 -6.414 1.00 0.00 C ATOM 946 OD1 ASN A 57 -2.646 4.869 -5.812 1.00 0.00 O ATOM 947 ND2 ASN A 57 -1.615 4.466 -7.734 1.00 0.00 N ATOM 0 H ASN A 57 -0.564 1.342 -6.461 1.00 0.00 H new ATOM 0 HA ASN A 57 0.959 3.721 -7.181 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.970 3.078 -4.911 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.084 4.586 -5.017 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.372 4.899 -8.262 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.808 4.079 -8.224 1.00 0.00 H new ATOM 954 N ARG A 58 1.981 1.513 -5.071 1.00 0.00 N ATOM 955 CA ARG A 58 3.189 1.109 -4.356 1.00 0.00 C ATOM 956 C ARG A 58 4.286 0.660 -5.325 1.00 0.00 C ATOM 957 O ARG A 58 5.437 0.602 -4.906 1.00 0.00 O ATOM 958 CB ARG A 58 2.846 0.010 -3.333 1.00 0.00 C ATOM 959 CG ARG A 58 2.054 0.498 -2.103 1.00 0.00 C ATOM 960 CD ARG A 58 2.734 1.630 -1.306 1.00 0.00 C ATOM 961 NE ARG A 58 2.242 1.678 0.084 1.00 0.00 N ATOM 962 CZ ARG A 58 1.664 2.682 0.758 1.00 0.00 C ATOM 963 NH1 ARG A 58 1.569 3.901 0.240 1.00 0.00 N ATOM 964 NH2 ARG A 58 1.177 2.456 1.970 1.00 0.00 N ATOM 0 H ARG A 58 1.353 0.739 -5.286 1.00 0.00 H new ATOM 0 HA ARG A 58 3.582 1.970 -3.816 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.269 -0.767 -3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.773 -0.451 -2.992 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.074 0.842 -2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.887 -0.348 -1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 58 3.814 1.480 -1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.544 2.586 -1.794 1.00 0.00 H new ATOM 0 HE ARG A 58 2.360 0.814 0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.941 4.090 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.124 4.648 0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 58 1.244 1.525 2.381 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.735 3.213 2.491 1.00 0.00 H new