USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 479 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 34 LYS NZ :NH3+ 157:sc= -0.185 (180deg=-2.06!) USER MOD Set 1.2: A 58 ASN : amide:sc= 0.772 K(o=0.42,f=-0.47) USER MOD Set 1.3: A 60 TYR OH : rot 30:sc= -0.169 USER MOD Set 2.1: A 24 HIS : no HD1:sc= -1.8 K(o=-1.6,f=-5.4!) USER MOD Set 2.2: A 43 TYR OH : rot -2:sc= 0.205 USER MOD Set 3.1: A 30 CYS SG : rot 73:sc= -0.213 USER MOD Set 3.2: A 33 CYS SG : rot 131:sc= 0.231 USER MOD Set 3.3: A 63 CYS SG : rot 180:sc= -1.38! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.74 F(o=-3.8!,f=-1.7) USER MOD Single : A 16 CYS SG : rot 72:sc= 0.382 USER MOD Single : A 17 THR OG1 : rot 74:sc= 0.0226 USER MOD Single : A 20 GLN :FLIP amide:sc=-0.00427 F(o=-1.1,f=-0.0043) USER MOD Single : A 21 THR OG1 : rot 159:sc= -0.868! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= -0.277 F(o=-2.2!,f=-0.28) USER MOD Single : A 36 GLN : amide:sc= -1.38! X(o=-1.4!,f=-0.96) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.172 USER MOD Single : A 54 TYR OH : rot 53:sc= 1.3 USER MOD Single : A 65 LYS NZ :NH3+ -147:sc= 1.25 (180deg=0.871) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.366 3.224 -6.795 1.00 0.00 N ATOM 157 CA PRO A 9 64.589 3.915 -7.201 1.00 0.00 C ATOM 158 C PRO A 9 65.784 3.006 -7.019 1.00 0.00 C ATOM 159 O PRO A 9 65.665 1.789 -7.084 1.00 0.00 O ATOM 160 CB PRO A 9 64.699 5.042 -6.189 1.00 0.00 C ATOM 161 CG PRO A 9 64.016 4.547 -4.982 1.00 0.00 C ATOM 162 CD PRO A 9 62.989 3.543 -5.399 1.00 0.00 C ATOM 0 HA PRO A 9 64.563 4.239 -8.241 1.00 0.00 H new ATOM 0 HB2 PRO A 9 65.741 5.283 -5.980 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.230 5.953 -6.561 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.734 4.094 -4.299 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.545 5.372 -4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.012 2.657 -4.764 1.00 0.00 H new ATOM 0 HD3 PRO A 9 61.980 3.952 -5.339 1.00 0.00 H new ATOM 170 N ARG A 10 66.932 3.583 -6.849 1.00 0.00 N ATOM 171 CA ARG A 10 68.054 2.832 -6.405 1.00 0.00 C ATOM 172 C ARG A 10 68.812 3.666 -5.393 1.00 0.00 C ATOM 173 O ARG A 10 69.855 3.283 -4.882 1.00 0.00 O ATOM 174 CB ARG A 10 68.911 2.383 -7.574 1.00 0.00 C ATOM 175 CG ARG A 10 69.977 1.410 -7.166 1.00 0.00 C ATOM 176 CD ARG A 10 70.266 0.433 -8.247 1.00 0.00 C ATOM 177 NE ARG A 10 71.220 -0.590 -7.803 1.00 0.00 N ATOM 178 CZ ARG A 10 71.196 -1.873 -8.184 1.00 0.00 C ATOM 179 NH1 ARG A 10 70.282 -2.293 -9.064 1.00 0.00 N ATOM 180 NH2 ARG A 10 72.076 -2.736 -7.679 1.00 0.00 N ATOM 0 H ARG A 10 67.113 4.573 -7.012 1.00 0.00 H new ATOM 0 HA ARG A 10 67.730 1.912 -5.918 1.00 0.00 H new ATOM 0 HB2 ARG A 10 68.275 1.924 -8.331 1.00 0.00 H new ATOM 0 HB3 ARG A 10 69.376 3.254 -8.035 1.00 0.00 H new ATOM 0 HG2 ARG A 10 70.888 1.952 -6.911 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.661 0.878 -6.268 1.00 0.00 H new ATOM 0 HD2 ARG A 10 69.339 -0.045 -8.565 1.00 0.00 H new ATOM 0 HD3 ARG A 10 70.669 0.956 -9.114 1.00 0.00 H new ATOM 0 HE ARG A 10 71.955 -0.302 -7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 10 69.602 -1.636 -9.446 1.00 0.00 H new ATOM 0 HH12 ARG A 10 70.265 -3.271 -9.354 1.00 0.00 H new ATOM 0 HH21 ARG A 10 72.769 -2.420 -7.001 1.00 0.00 H new ATOM 0 HH22 ARG A 10 72.057 -3.713 -7.970 1.00 0.00 H new ATOM 194 N LYS A 11 68.231 4.808 -5.060 1.00 0.00 N ATOM 195 CA LYS A 11 68.826 5.673 -4.112 1.00 0.00 C ATOM 196 C LYS A 11 67.958 5.690 -2.887 1.00 0.00 C ATOM 197 O LYS A 11 66.724 5.739 -2.999 1.00 0.00 O ATOM 198 CB LYS A 11 68.978 7.105 -4.636 1.00 0.00 C ATOM 199 CG LYS A 11 69.780 7.283 -5.943 1.00 0.00 C ATOM 200 CD LYS A 11 69.020 6.874 -7.202 1.00 0.00 C ATOM 201 CE LYS A 11 69.887 7.029 -8.448 1.00 0.00 C ATOM 202 NZ LYS A 11 69.138 6.760 -9.697 1.00 0.00 N ATOM 0 H LYS A 11 67.346 5.138 -5.445 1.00 0.00 H new ATOM 0 HA LYS A 11 69.827 5.301 -3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 11 67.981 7.519 -4.789 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.456 7.703 -3.860 1.00 0.00 H new ATOM 0 HG2 LYS A 11 70.077 8.328 -6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 11 70.696 6.695 -5.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 68.692 5.838 -7.111 1.00 0.00 H new ATOM 0 HD3 LYS A 11 68.123 7.485 -7.302 1.00 0.00 H new ATOM 0 HE2 LYS A 11 70.292 8.041 -8.482 1.00 0.00 H new ATOM 0 HE3 LYS A 11 70.736 6.348 -8.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 69.771 6.879 -10.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 68.773 5.786 -9.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 68.343 7.426 -9.775 1.00 0.00 H new ATOM 216 N LEU A 12 68.582 5.657 -1.752 1.00 0.00 N ATOM 217 CA LEU A 12 67.918 5.660 -0.468 1.00 0.00 C ATOM 218 C LEU A 12 66.973 6.861 -0.236 1.00 0.00 C ATOM 219 O LEU A 12 65.796 6.651 0.087 1.00 0.00 O ATOM 220 CB LEU A 12 68.933 5.567 0.659 1.00 0.00 C ATOM 221 CG LEU A 12 68.371 5.799 2.050 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.362 4.745 2.400 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.457 5.806 3.061 1.00 0.00 C ATOM 0 H LEU A 12 69.599 5.626 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 12 67.279 4.777 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.396 4.580 0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.723 6.295 0.477 1.00 0.00 H new ATOM 0 HG LEU A 12 67.880 6.772 2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 12 66.973 4.932 3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.543 4.773 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.836 3.764 2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.032 5.974 4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 12 69.974 4.847 3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.164 6.603 2.830 1.00 0.00 H new ATOM 235 N PRO A 13 67.428 8.131 -0.413 1.00 0.00 N ATOM 236 CA PRO A 13 66.593 9.289 -0.093 1.00 0.00 C ATOM 237 C PRO A 13 65.390 9.362 -1.040 1.00 0.00 C ATOM 238 O PRO A 13 64.285 9.720 -0.649 1.00 0.00 O ATOM 239 CB PRO A 13 67.572 10.465 -0.263 1.00 0.00 C ATOM 240 CG PRO A 13 68.523 9.999 -1.302 1.00 0.00 C ATOM 241 CD PRO A 13 68.743 8.555 -0.982 1.00 0.00 C ATOM 0 HA PRO A 13 66.150 9.268 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.054 11.372 -0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.084 10.695 0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.112 10.126 -2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.456 10.561 -1.267 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.002 7.980 -1.871 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.554 8.419 -0.267 1.00 0.00 H new ATOM 249 N GLN A 14 65.621 8.944 -2.261 1.00 0.00 N ATOM 250 CA GLN A 14 64.617 8.883 -3.280 1.00 0.00 C ATOM 251 C GLN A 14 63.595 7.774 -2.969 1.00 0.00 C ATOM 252 O GLN A 14 62.421 7.890 -3.295 1.00 0.00 O ATOM 253 CB GLN A 14 65.294 8.624 -4.603 1.00 0.00 C ATOM 254 CG GLN A 14 64.385 8.715 -5.792 1.00 0.00 C ATOM 255 CD GLN A 14 65.103 8.471 -7.101 1.00 0.00 C ATOM 256 OE1 GLN A 14 66.367 8.798 -7.164 1.00 0.00 O flip ATOM 257 NE2 GLN A 14 64.522 7.960 -8.056 1.00 0.00 N flip ATOM 0 H GLN A 14 66.539 8.630 -2.575 1.00 0.00 H new ATOM 0 HA GLN A 14 64.076 9.828 -3.321 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.107 9.339 -4.727 1.00 0.00 H new ATOM 0 HB3 GLN A 14 65.743 7.631 -4.579 1.00 0.00 H new ATOM 0 HG2 GLN A 14 63.580 7.988 -5.684 1.00 0.00 H new ATOM 0 HG3 GLN A 14 63.923 9.702 -5.815 1.00 0.00 H new ATOM 0 HE21 GLN A 14 63.535 7.714 -7.980 1.00 0.00 H new ATOM 0 HE22 GLN A 14 65.027 7.782 -8.924 1.00 0.00 H new ATOM 266 N LEU A 15 64.047 6.699 -2.345 1.00 0.00 N ATOM 267 CA LEU A 15 63.170 5.636 -1.950 1.00 0.00 C ATOM 268 C LEU A 15 62.299 6.070 -0.819 1.00 0.00 C ATOM 269 O LEU A 15 61.131 5.749 -0.777 1.00 0.00 O ATOM 270 CB LEU A 15 63.968 4.447 -1.531 1.00 0.00 C ATOM 271 CG LEU A 15 63.183 3.297 -0.987 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.275 2.710 -2.042 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.117 2.286 -0.486 1.00 0.00 C ATOM 0 H LEU A 15 65.027 6.549 -2.104 1.00 0.00 H new ATOM 0 HA LEU A 15 62.542 5.373 -2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.542 4.097 -2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.686 4.763 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 15 62.548 3.647 -0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.717 1.875 -1.618 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.579 3.474 -2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.874 2.357 -2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.558 1.440 -0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.756 1.945 -1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.733 2.719 0.302 1.00 0.00 H new ATOM 285 N CYS A 16 62.872 6.804 0.086 1.00 0.00 N ATOM 286 CA CYS A 16 62.130 7.340 1.217 1.00 0.00 C ATOM 287 C CYS A 16 60.948 8.184 0.700 1.00 0.00 C ATOM 288 O CYS A 16 59.866 8.156 1.262 1.00 0.00 O ATOM 289 CB CYS A 16 63.057 8.179 2.093 1.00 0.00 C ATOM 290 SG CYS A 16 64.501 7.291 2.722 1.00 0.00 S ATOM 0 H CYS A 16 63.861 7.055 0.074 1.00 0.00 H new ATOM 0 HA CYS A 16 61.737 6.523 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.398 9.040 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.487 8.565 2.938 1.00 0.00 H new ATOM 0 HG CYS A 16 65.341 7.085 1.751 1.00 0.00 H new ATOM 296 N THR A 17 61.186 8.882 -0.396 1.00 0.00 N ATOM 297 CA THR A 17 60.181 9.647 -1.117 1.00 0.00 C ATOM 298 C THR A 17 58.998 8.749 -1.533 1.00 0.00 C ATOM 299 O THR A 17 57.829 9.121 -1.407 1.00 0.00 O ATOM 300 CB THR A 17 60.853 10.264 -2.352 1.00 0.00 C ATOM 301 OG1 THR A 17 61.735 11.331 -1.962 1.00 0.00 O ATOM 302 CG2 THR A 17 59.870 10.689 -3.430 1.00 0.00 C ATOM 0 H THR A 17 62.111 8.935 -0.823 1.00 0.00 H new ATOM 0 HA THR A 17 59.779 10.431 -0.475 1.00 0.00 H new ATOM 0 HB THR A 17 61.450 9.479 -2.816 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.541 10.955 -1.550 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.415 11.116 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.303 9.822 -3.767 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.186 11.435 -3.025 1.00 0.00 H new ATOM 310 N GLU A 18 59.328 7.568 -1.975 1.00 0.00 N ATOM 311 CA GLU A 18 58.376 6.578 -2.393 1.00 0.00 C ATOM 312 C GLU A 18 57.551 6.081 -1.239 1.00 0.00 C ATOM 313 O GLU A 18 56.324 6.005 -1.315 1.00 0.00 O ATOM 314 CB GLU A 18 59.124 5.486 -3.038 1.00 0.00 C ATOM 315 CG GLU A 18 59.596 5.889 -4.401 1.00 0.00 C ATOM 316 CD GLU A 18 58.460 6.064 -5.373 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.042 5.073 -5.993 1.00 0.00 O ATOM 318 OE2 GLU A 18 57.984 7.197 -5.562 1.00 0.00 O ATOM 0 H GLU A 18 60.296 7.259 -2.057 1.00 0.00 H new ATOM 0 HA GLU A 18 57.669 7.013 -3.099 1.00 0.00 H new ATOM 0 HB2 GLU A 18 59.979 5.212 -2.420 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.490 4.603 -3.115 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.155 6.822 -4.328 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.284 5.134 -4.782 1.00 0.00 H new ATOM 325 N LEU A 19 58.219 5.759 -0.157 1.00 0.00 N ATOM 326 CA LEU A 19 57.570 5.419 1.071 1.00 0.00 C ATOM 327 C LEU A 19 56.905 6.626 1.738 1.00 0.00 C ATOM 328 O LEU A 19 56.318 6.481 2.809 1.00 0.00 O ATOM 329 CB LEU A 19 58.541 4.756 2.025 1.00 0.00 C ATOM 330 CG LEU A 19 58.992 3.334 1.690 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.169 3.337 0.772 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.307 2.600 2.942 1.00 0.00 C ATOM 0 H LEU A 19 59.238 5.728 -0.112 1.00 0.00 H new ATOM 0 HA LEU A 19 56.777 4.713 0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.429 5.384 2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.084 4.741 3.015 1.00 0.00 H new ATOM 0 HG LEU A 19 58.176 2.828 1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.463 2.310 0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.905 3.843 -0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 19 60.999 3.860 1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.628 1.587 2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.106 3.116 3.475 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.419 2.558 3.572 1.00 0.00 H new ATOM 344 N GLN A 20 56.998 7.805 1.094 1.00 0.00 N ATOM 345 CA GLN A 20 56.353 9.039 1.550 1.00 0.00 C ATOM 346 C GLN A 20 56.843 9.415 2.942 1.00 0.00 C ATOM 347 O GLN A 20 56.096 9.962 3.762 1.00 0.00 O ATOM 348 CB GLN A 20 54.843 8.845 1.546 1.00 0.00 C ATOM 349 CG GLN A 20 54.240 8.575 0.173 1.00 0.00 C ATOM 350 CD GLN A 20 52.734 8.370 0.216 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.227 7.871 1.323 1.00 0.00 O flip ATOM 352 NE2 GLN A 20 52.030 8.665 -0.745 1.00 0.00 N flip ATOM 0 H GLN A 20 57.531 7.923 0.232 1.00 0.00 H new ATOM 0 HA GLN A 20 56.612 9.854 0.874 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.595 8.014 2.206 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.375 9.736 1.965 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.469 9.410 -0.489 1.00 0.00 H new ATOM 0 HG3 GLN A 20 54.710 7.690 -0.256 1.00 0.00 H new ATOM 0 HE21 GLN A 20 52.454 9.050 -1.589 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.021 8.525 -0.700 1.00 0.00 H new ATOM 361 N THR A 21 58.094 9.156 3.188 1.00 0.00 N ATOM 362 CA THR A 21 58.662 9.372 4.471 1.00 0.00 C ATOM 363 C THR A 21 60.157 9.763 4.316 1.00 0.00 C ATOM 364 O THR A 21 60.610 10.083 3.210 1.00 0.00 O ATOM 365 CB THR A 21 58.495 8.075 5.320 1.00 0.00 C ATOM 366 OG1 THR A 21 58.791 8.338 6.682 1.00 0.00 O ATOM 367 CG2 THR A 21 59.405 6.952 4.815 1.00 0.00 C ATOM 0 H THR A 21 58.746 8.787 2.495 1.00 0.00 H new ATOM 0 HA THR A 21 58.154 10.189 4.983 1.00 0.00 H new ATOM 0 HB THR A 21 57.459 7.752 5.222 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.380 7.649 7.245 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.262 6.064 5.430 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.156 6.720 3.779 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.445 7.272 4.876 1.00 0.00 H new ATOM 375 N THR A 22 60.902 9.771 5.400 1.00 0.00 N ATOM 376 CA THR A 22 62.308 10.071 5.330 1.00 0.00 C ATOM 377 C THR A 22 63.110 8.878 5.893 1.00 0.00 C ATOM 378 O THR A 22 62.520 7.910 6.393 1.00 0.00 O ATOM 379 CB THR A 22 62.640 11.340 6.128 1.00 0.00 C ATOM 380 OG1 THR A 22 61.473 12.181 6.181 1.00 0.00 O ATOM 381 CG2 THR A 22 63.735 12.120 5.411 1.00 0.00 C ATOM 0 H THR A 22 60.554 9.573 6.338 1.00 0.00 H new ATOM 0 HA THR A 22 62.577 10.244 4.288 1.00 0.00 H new ATOM 0 HB THR A 22 62.964 11.057 7.130 1.00 0.00 H new ATOM 0 HG1 THR A 22 61.678 12.993 6.691 1.00 0.00 H new ATOM 0 HG21 THR A 22 63.971 13.021 5.978 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.628 11.500 5.327 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.391 12.398 4.415 1.00 0.00 H new ATOM 389 N ILE A 23 64.448 8.975 5.855 1.00 0.00 N ATOM 390 CA ILE A 23 65.379 7.927 6.304 1.00 0.00 C ATOM 391 C ILE A 23 65.136 7.525 7.765 1.00 0.00 C ATOM 392 O ILE A 23 65.388 6.404 8.211 1.00 0.00 O ATOM 393 CB ILE A 23 66.815 8.449 6.230 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.052 9.073 4.873 1.00 0.00 C ATOM 395 CG2 ILE A 23 67.802 7.308 6.479 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.496 9.308 4.517 1.00 0.00 C ATOM 0 H ILE A 23 64.925 9.805 5.502 1.00 0.00 H new ATOM 0 HA ILE A 23 65.218 7.067 5.654 1.00 0.00 H new ATOM 0 HB ILE A 23 66.968 9.206 6.999 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.607 8.430 4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.525 10.026 4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 23 68.821 7.690 6.424 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.626 6.884 7.468 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.663 6.535 5.723 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.558 9.758 3.526 1.00 0.00 H new ATOM 0 HD12 ILE A 23 68.947 9.978 5.249 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.030 8.358 4.518 1.00 0.00 H new ATOM 408 N HIS A 24 64.587 8.453 8.455 1.00 0.00 N ATOM 409 CA HIS A 24 64.439 8.458 9.878 1.00 0.00 C ATOM 410 C HIS A 24 63.292 7.557 10.285 1.00 0.00 C ATOM 411 O HIS A 24 63.147 7.200 11.464 1.00 0.00 O ATOM 412 CB HIS A 24 64.116 9.913 10.308 1.00 0.00 C ATOM 413 CG HIS A 24 64.866 10.964 9.528 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.041 10.708 8.870 1.00 0.00 N ATOM 415 CD2 HIS A 24 64.474 12.160 9.130 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.309 11.716 8.069 1.00 0.00 C ATOM 417 NE2 HIS A 24 65.387 12.656 8.193 1.00 0.00 N ATOM 0 H HIS A 24 64.200 9.290 8.020 1.00 0.00 H new ATOM 0 HA HIS A 24 65.352 8.099 10.353 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.046 10.085 10.194 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.347 10.028 11.367 1.00 0.00 H new ATOM 0 HD2 HIS A 24 63.589 12.674 9.473 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.160 11.769 7.405 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.349 13.553 7.708 1.00 0.00 H new ATOM 425 N ASP A 25 62.504 7.184 9.299 1.00 0.00 N ATOM 426 CA ASP A 25 61.276 6.458 9.522 1.00 0.00 C ATOM 427 C ASP A 25 61.200 5.199 8.652 1.00 0.00 C ATOM 428 O ASP A 25 60.632 4.184 9.065 1.00 0.00 O ATOM 429 CB ASP A 25 60.130 7.393 9.193 1.00 0.00 C ATOM 430 CG ASP A 25 58.761 6.803 9.441 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.298 6.805 10.595 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.104 6.373 8.471 1.00 0.00 O ATOM 0 H ASP A 25 62.700 7.378 8.317 1.00 0.00 H new ATOM 0 HA ASP A 25 61.227 6.129 10.560 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.235 8.302 9.786 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.203 7.686 8.146 1.00 0.00 H new ATOM 437 N ILE A 26 61.769 5.289 7.449 1.00 0.00 N ATOM 438 CA ILE A 26 61.795 4.191 6.469 1.00 0.00 C ATOM 439 C ILE A 26 62.386 2.903 7.019 1.00 0.00 C ATOM 440 O ILE A 26 63.414 2.905 7.720 1.00 0.00 O ATOM 441 CB ILE A 26 62.588 4.594 5.185 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.680 3.426 4.192 1.00 0.00 C ATOM 443 CG2 ILE A 26 63.989 5.040 5.555 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.289 3.777 2.863 1.00 0.00 C ATOM 0 H ILE A 26 62.232 6.136 7.119 1.00 0.00 H new ATOM 0 HA ILE A 26 60.749 4.005 6.224 1.00 0.00 H new ATOM 0 HB ILE A 26 62.049 5.414 4.710 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.267 2.627 4.645 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.678 3.030 4.024 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.533 5.318 4.652 1.00 0.00 H new ATOM 0 HG22 ILE A 26 63.933 5.899 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.510 4.224 6.055 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.313 2.891 2.228 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.692 4.552 2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.305 4.143 3.013 1.00 0.00 H new ATOM 456 N ILE A 27 61.729 1.820 6.738 1.00 0.00 N ATOM 457 CA ILE A 27 62.241 0.563 7.069 1.00 0.00 C ATOM 458 C ILE A 27 62.796 -0.117 5.851 1.00 0.00 C ATOM 459 O ILE A 27 62.088 -0.425 4.890 1.00 0.00 O ATOM 460 CB ILE A 27 61.228 -0.290 7.821 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.852 0.380 9.152 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.750 -1.686 8.036 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.982 0.481 10.170 1.00 0.00 C ATOM 0 H ILE A 27 60.822 1.802 6.271 1.00 0.00 H new ATOM 0 HA ILE A 27 63.070 0.705 7.763 1.00 0.00 H new ATOM 0 HB ILE A 27 60.326 -0.371 7.215 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.482 1.384 8.943 1.00 0.00 H new ATOM 0 HG13 ILE A 27 60.029 -0.176 9.601 1.00 0.00 H new ATOM 0 HG21 ILE A 27 61.007 -2.273 8.575 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.951 -2.152 7.071 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.671 -1.645 8.617 1.00 0.00 H new ATOM 0 HD11 ILE A 27 61.615 0.968 11.073 1.00 0.00 H new ATOM 0 HD12 ILE A 27 62.340 -0.519 10.417 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.800 1.066 9.749 1.00 0.00 H new ATOM 475 N LEU A 28 64.072 -0.315 5.911 1.00 0.00 N ATOM 476 CA LEU A 28 64.818 -0.900 4.873 1.00 0.00 C ATOM 477 C LEU A 28 65.475 -2.099 5.415 1.00 0.00 C ATOM 478 O LEU A 28 65.917 -2.050 6.588 1.00 0.00 O ATOM 479 CB LEU A 28 65.883 0.074 4.475 1.00 0.00 C ATOM 480 CG LEU A 28 65.956 0.300 3.011 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.563 0.630 2.542 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.890 1.433 2.716 1.00 0.00 C ATOM 0 H LEU A 28 64.635 -0.059 6.722 1.00 0.00 H new ATOM 0 HA LEU A 28 64.184 -1.154 4.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.699 1.026 4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.848 -0.290 4.828 1.00 0.00 H new ATOM 0 HG LEU A 28 66.332 -0.584 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.573 0.804 1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.896 -0.202 2.769 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.211 1.527 3.051 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.939 1.593 1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.528 2.339 3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.884 1.192 3.092 1.00 0.00 H new ATOM 494 N GLU A 29 65.578 -3.188 4.681 1.00 0.00 N ATOM 495 CA GLU A 29 66.331 -4.258 5.353 1.00 0.00 C ATOM 496 C GLU A 29 67.552 -4.666 4.653 1.00 0.00 C ATOM 497 O GLU A 29 67.943 -4.012 3.769 1.00 0.00 O ATOM 498 CB GLU A 29 65.549 -5.437 5.804 1.00 0.00 C ATOM 499 CG GLU A 29 64.781 -6.139 4.837 1.00 0.00 C ATOM 500 CD GLU A 29 64.132 -7.381 5.363 1.00 0.00 C ATOM 501 OE1 GLU A 29 63.022 -7.293 5.917 1.00 0.00 O ATOM 502 OE2 GLU A 29 64.701 -8.475 5.190 1.00 0.00 O ATOM 0 H GLU A 29 65.211 -3.361 3.745 1.00 0.00 H new ATOM 0 HA GLU A 29 66.630 -3.755 6.273 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.244 -6.145 6.256 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.872 -5.107 6.592 1.00 0.00 H new ATOM 0 HG2 GLU A 29 64.009 -5.475 4.448 1.00 0.00 H new ATOM 0 HG3 GLU A 29 65.425 -6.405 3.999 1.00 0.00 H new ATOM 509 N CYS A 30 68.262 -5.632 5.184 1.00 0.00 N ATOM 510 CA CYS A 30 69.267 -6.262 4.473 1.00 0.00 C ATOM 511 C CYS A 30 68.703 -7.055 3.330 1.00 0.00 C ATOM 512 O CYS A 30 67.704 -7.779 3.444 1.00 0.00 O ATOM 513 CB CYS A 30 69.983 -7.240 5.338 1.00 0.00 C ATOM 514 SG CYS A 30 70.830 -6.604 6.771 1.00 0.00 S ATOM 0 H CYS A 30 68.131 -5.982 6.133 1.00 0.00 H new ATOM 0 HA CYS A 30 69.935 -5.478 4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 30 69.260 -7.982 5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 30 70.713 -7.764 4.721 1.00 0.00 H new ATOM 0 HG CYS A 30 69.959 -6.258 7.672 1.00 0.00 H new ATOM 519 N VAL A 31 69.371 -6.933 2.277 1.00 0.00 N ATOM 520 CA VAL A 31 69.168 -7.712 1.101 1.00 0.00 C ATOM 521 C VAL A 31 69.893 -9.071 1.315 1.00 0.00 C ATOM 522 O VAL A 31 69.560 -10.070 0.762 1.00 0.00 O ATOM 523 CB VAL A 31 69.767 -6.910 -0.106 1.00 0.00 C ATOM 524 CG1 VAL A 31 71.075 -6.360 0.245 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.901 -7.700 -1.370 1.00 0.00 C ATOM 0 H VAL A 31 70.125 -6.253 2.181 1.00 0.00 H new ATOM 0 HA VAL A 31 68.116 -7.908 0.896 1.00 0.00 H new ATOM 0 HB VAL A 31 69.046 -6.117 -0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.477 -5.806 -0.604 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.971 -5.690 1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.754 -7.173 0.502 1.00 0.00 H new ATOM 0 HG21 VAL A 31 70.323 -7.068 -2.151 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.558 -8.552 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.919 -8.056 -1.682 1.00 0.00 H new ATOM 535 N TYR A 32 70.822 -9.097 2.198 1.00 0.00 N ATOM 536 CA TYR A 32 71.624 -10.295 2.378 1.00 0.00 C ATOM 537 C TYR A 32 71.380 -11.028 3.726 1.00 0.00 C ATOM 538 O TYR A 32 71.206 -12.251 3.734 1.00 0.00 O ATOM 539 CB TYR A 32 73.105 -10.006 2.155 1.00 0.00 C ATOM 540 CG TYR A 32 73.351 -9.250 0.871 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.812 -9.690 -0.340 1.00 0.00 C ATOM 542 CD2 TYR A 32 74.066 -8.060 0.880 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.993 -8.985 -1.482 1.00 0.00 C ATOM 544 CE2 TYR A 32 74.258 -7.321 -0.271 1.00 0.00 C ATOM 545 CZ TYR A 32 73.717 -7.796 -1.466 1.00 0.00 C ATOM 546 OH TYR A 32 73.890 -7.092 -2.635 1.00 0.00 O ATOM 0 H TYR A 32 71.061 -8.319 2.813 1.00 0.00 H new ATOM 0 HA TYR A 32 71.288 -10.992 1.610 1.00 0.00 H new ATOM 0 HB2 TYR A 32 73.491 -9.428 2.995 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.658 -10.945 2.133 1.00 0.00 H new ATOM 0 HD1 TYR A 32 72.242 -10.607 -0.366 1.00 0.00 H new ATOM 0 HD2 TYR A 32 74.483 -7.703 1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.574 -9.347 -2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.815 -6.396 -0.246 1.00 0.00 H new ATOM 0 HH TYR A 32 74.416 -6.285 -2.456 1.00 0.00 H new ATOM 556 N CYS A 33 71.360 -10.293 4.857 1.00 0.00 N ATOM 557 CA CYS A 33 71.149 -10.925 6.191 1.00 0.00 C ATOM 558 C CYS A 33 69.651 -11.120 6.428 1.00 0.00 C ATOM 559 O CYS A 33 69.218 -11.945 7.242 1.00 0.00 O ATOM 560 CB CYS A 33 71.670 -10.029 7.316 1.00 0.00 C ATOM 561 SG CYS A 33 73.316 -9.312 7.082 1.00 0.00 S ATOM 0 H CYS A 33 71.484 -9.281 4.883 1.00 0.00 H new ATOM 0 HA CYS A 33 71.685 -11.874 6.195 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.960 -9.214 7.459 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.679 -10.610 8.238 1.00 0.00 H new ATOM 0 HG CYS A 33 73.271 -8.035 7.322 1.00 0.00 H new ATOM 566 N LYS A 34 68.895 -10.350 5.683 1.00 0.00 N ATOM 567 CA LYS A 34 67.457 -10.277 5.718 1.00 0.00 C ATOM 568 C LYS A 34 66.898 -9.841 7.074 1.00 0.00 C ATOM 569 O LYS A 34 65.924 -10.416 7.598 1.00 0.00 O ATOM 570 CB LYS A 34 66.842 -11.561 5.200 1.00 0.00 C ATOM 571 CG LYS A 34 67.430 -11.976 3.869 1.00 0.00 C ATOM 572 CD LYS A 34 67.336 -10.895 2.788 1.00 0.00 C ATOM 573 CE LYS A 34 65.940 -10.638 2.210 1.00 0.00 C ATOM 574 NZ LYS A 34 64.936 -10.157 3.187 1.00 0.00 N ATOM 0 H LYS A 34 69.296 -9.717 4.991 1.00 0.00 H new ATOM 0 HA LYS A 34 67.161 -9.477 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.997 -12.357 5.929 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.765 -11.430 5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 34 68.477 -12.243 4.012 1.00 0.00 H new ATOM 0 HG3 LYS A 34 66.917 -12.872 3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 34 67.712 -9.960 3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 34 68.001 -11.170 1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.025 -9.905 1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 34 65.574 -11.561 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 64.178 -9.652 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 64.533 -10.968 3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 65.392 -9.513 3.864 1.00 0.00 H new ATOM 588 N GLN A 35 67.521 -8.832 7.640 1.00 0.00 N ATOM 589 CA GLN A 35 67.077 -8.211 8.800 1.00 0.00 C ATOM 590 C GLN A 35 67.171 -6.720 8.619 1.00 0.00 C ATOM 591 O GLN A 35 68.007 -6.253 7.874 1.00 0.00 O ATOM 592 CB GLN A 35 67.880 -8.648 9.951 1.00 0.00 C ATOM 593 CG GLN A 35 69.369 -8.584 9.807 1.00 0.00 C ATOM 594 CD GLN A 35 70.018 -9.403 10.865 1.00 0.00 C ATOM 595 OE1 GLN A 35 69.443 -10.544 11.129 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 71.091 -9.069 11.366 1.00 0.00 N flip ATOM 0 H GLN A 35 68.381 -8.430 7.266 1.00 0.00 H new ATOM 0 HA GLN A 35 66.040 -8.486 8.993 1.00 0.00 H new ATOM 0 HB2 GLN A 35 67.597 -8.041 10.811 1.00 0.00 H new ATOM 0 HB3 GLN A 35 67.606 -9.677 10.183 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.663 -8.947 8.822 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.705 -7.550 9.879 1.00 0.00 H new ATOM 0 HE21 GLN A 35 71.505 -8.167 11.131 1.00 0.00 H new ATOM 0 HE22 GLN A 35 71.567 -9.694 12.016 1.00 0.00 H new ATOM 605 N GLN A 36 66.321 -5.992 9.258 1.00 0.00 N ATOM 606 CA GLN A 36 66.250 -4.592 9.148 1.00 0.00 C ATOM 607 C GLN A 36 67.490 -3.930 9.643 1.00 0.00 C ATOM 608 O GLN A 36 68.094 -4.355 10.637 1.00 0.00 O ATOM 609 CB GLN A 36 65.037 -4.138 9.889 1.00 0.00 C ATOM 610 CG GLN A 36 63.790 -4.672 9.240 1.00 0.00 C ATOM 611 CD GLN A 36 62.521 -4.547 10.066 1.00 0.00 C ATOM 612 OE1 GLN A 36 61.426 -4.447 9.511 1.00 0.00 O ATOM 613 NE2 GLN A 36 62.641 -4.540 11.372 1.00 0.00 N ATOM 0 H GLN A 36 65.629 -6.383 9.898 1.00 0.00 H new ATOM 0 HA GLN A 36 66.169 -4.306 8.099 1.00 0.00 H new ATOM 0 HB2 GLN A 36 65.088 -4.476 10.924 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.004 -3.049 9.911 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.641 -4.150 8.295 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.946 -5.724 9.002 1.00 0.00 H new ATOM 0 HE21 GLN A 36 63.563 -4.625 11.800 1.00 0.00 H new ATOM 0 HE22 GLN A 36 61.812 -4.450 11.960 1.00 0.00 H new ATOM 622 N LEU A 37 67.900 -2.951 8.910 1.00 0.00 N ATOM 623 CA LEU A 37 69.061 -2.177 9.230 1.00 0.00 C ATOM 624 C LEU A 37 68.886 -1.351 10.445 1.00 0.00 C ATOM 625 O LEU A 37 67.780 -0.908 10.779 1.00 0.00 O ATOM 626 CB LEU A 37 69.487 -1.279 8.090 1.00 0.00 C ATOM 627 CG LEU A 37 70.581 -1.797 7.186 1.00 0.00 C ATOM 628 CD1 LEU A 37 70.103 -2.950 6.336 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.167 -0.670 6.357 1.00 0.00 C ATOM 0 H LEU A 37 67.431 -2.657 8.053 1.00 0.00 H new ATOM 0 HA LEU A 37 69.842 -2.914 9.418 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.610 -1.070 7.477 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.816 -0.329 8.511 1.00 0.00 H new ATOM 0 HG LEU A 37 71.382 -2.192 7.811 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.918 -3.295 5.699 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.775 -3.766 6.980 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.270 -2.623 5.714 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.953 -1.063 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.384 -0.224 5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.586 0.089 7.018 1.00 0.00 H new ATOM 641 N LEU A 38 69.984 -1.165 11.115 1.00 0.00 N ATOM 642 CA LEU A 38 70.083 -0.310 12.223 1.00 0.00 C ATOM 643 C LEU A 38 69.972 1.068 11.621 1.00 0.00 C ATOM 644 O LEU A 38 70.660 1.323 10.638 1.00 0.00 O ATOM 645 CB LEU A 38 71.473 -0.511 12.765 1.00 0.00 C ATOM 646 CG LEU A 38 71.635 -0.668 14.257 1.00 0.00 C ATOM 647 CD1 LEU A 38 73.080 -0.979 14.567 1.00 0.00 C ATOM 648 CD2 LEU A 38 71.189 0.573 14.994 1.00 0.00 C ATOM 0 H LEU A 38 70.861 -1.631 10.882 1.00 0.00 H new ATOM 0 HA LEU A 38 69.345 -0.472 13.008 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.893 -1.397 12.288 1.00 0.00 H new ATOM 0 HB3 LEU A 38 72.080 0.338 12.451 1.00 0.00 H new ATOM 0 HG LEU A 38 71.003 -1.489 14.594 1.00 0.00 H new ATOM 0 HD11 LEU A 38 73.205 -1.094 15.644 1.00 0.00 H new ATOM 0 HD12 LEU A 38 73.368 -1.904 14.068 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.712 -0.164 14.214 1.00 0.00 H new ATOM 0 HD21 LEU A 38 71.319 0.426 16.066 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.788 1.424 14.669 1.00 0.00 H new ATOM 0 HD23 LEU A 38 70.138 0.766 14.779 1.00 0.00 H new ATOM 660 N ARG A 39 69.120 1.938 12.149 1.00 0.00 N ATOM 661 CA ARG A 39 68.887 3.245 11.509 1.00 0.00 C ATOM 662 C ARG A 39 70.185 4.039 11.324 1.00 0.00 C ATOM 663 O ARG A 39 70.335 4.764 10.342 1.00 0.00 O ATOM 664 CB ARG A 39 67.816 4.055 12.216 1.00 0.00 C ATOM 665 CG ARG A 39 67.427 5.322 11.479 1.00 0.00 C ATOM 666 CD ARG A 39 66.292 6.032 12.186 1.00 0.00 C ATOM 667 NE ARG A 39 66.654 6.428 13.540 1.00 0.00 N ATOM 668 CZ ARG A 39 65.895 7.137 14.368 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.668 7.528 14.007 1.00 0.00 N ATOM 670 NH2 ARG A 39 66.359 7.446 15.564 1.00 0.00 N ATOM 0 H ARG A 39 68.584 1.776 13.002 1.00 0.00 H new ATOM 0 HA ARG A 39 68.504 3.034 10.511 1.00 0.00 H new ATOM 0 HB2 ARG A 39 66.930 3.434 12.347 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.170 4.319 13.213 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.289 5.986 11.409 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.129 5.077 10.459 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.005 6.915 11.615 1.00 0.00 H new ATOM 0 HD3 ARG A 39 65.421 5.378 12.220 1.00 0.00 H new ATOM 0 HE ARG A 39 67.569 6.136 13.882 1.00 0.00 H new ATOM 0 HH11 ARG A 39 64.305 7.282 13.086 1.00 0.00 H new ATOM 0 HH12 ARG A 39 64.096 8.072 14.653 1.00 0.00 H new ATOM 0 HH21 ARG A 39 67.291 7.141 15.844 1.00 0.00 H new ATOM 0 HH22 ARG A 39 65.785 7.990 16.209 1.00 0.00 H new ATOM 684 N ARG A 40 71.128 3.851 12.252 1.00 0.00 N ATOM 685 CA ARG A 40 72.462 4.397 12.152 1.00 0.00 C ATOM 686 C ARG A 40 73.089 4.026 10.809 1.00 0.00 C ATOM 687 O ARG A 40 73.535 4.891 10.055 1.00 0.00 O ATOM 688 CB ARG A 40 73.318 3.818 13.262 1.00 0.00 C ATOM 689 CG ARG A 40 72.979 4.298 14.647 1.00 0.00 C ATOM 690 CD ARG A 40 73.931 3.711 15.674 1.00 0.00 C ATOM 691 NE ARG A 40 73.722 4.286 17.002 1.00 0.00 N ATOM 692 CZ ARG A 40 74.626 4.282 17.992 1.00 0.00 C ATOM 693 NH1 ARG A 40 75.750 3.570 17.873 1.00 0.00 N ATOM 694 NH2 ARG A 40 74.389 4.958 19.113 1.00 0.00 N ATOM 0 H ARG A 40 70.973 3.307 13.100 1.00 0.00 H new ATOM 0 HA ARG A 40 72.406 5.482 12.236 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.229 2.732 13.239 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.362 4.057 13.057 1.00 0.00 H new ATOM 0 HG2 ARG A 40 73.028 5.386 14.681 1.00 0.00 H new ATOM 0 HG3 ARG A 40 71.955 4.017 14.893 1.00 0.00 H new ATOM 0 HD2 ARG A 40 73.794 2.631 15.720 1.00 0.00 H new ATOM 0 HD3 ARG A 40 74.959 3.889 15.359 1.00 0.00 H new ATOM 0 HE ARG A 40 72.820 4.723 17.189 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.923 3.027 17.027 1.00 0.00 H new ATOM 0 HH12 ARG A 40 76.436 3.569 18.628 1.00 0.00 H new ATOM 0 HH21 ARG A 40 73.519 5.480 19.220 1.00 0.00 H new ATOM 0 HH22 ARG A 40 75.077 4.955 19.866 1.00 0.00 H new ATOM 708 N GLU A 41 73.038 2.737 10.504 1.00 0.00 N ATOM 709 CA GLU A 41 73.608 2.177 9.279 1.00 0.00 C ATOM 710 C GLU A 41 72.781 2.598 8.065 1.00 0.00 C ATOM 711 O GLU A 41 73.300 2.723 6.958 1.00 0.00 O ATOM 712 CB GLU A 41 73.646 0.646 9.368 1.00 0.00 C ATOM 713 CG GLU A 41 74.398 0.087 10.571 1.00 0.00 C ATOM 714 CD GLU A 41 75.748 0.726 10.827 1.00 0.00 C ATOM 715 OE1 GLU A 41 76.748 0.365 10.178 1.00 0.00 O ATOM 716 OE2 GLU A 41 75.838 1.573 11.734 1.00 0.00 O ATOM 0 H GLU A 41 72.596 2.040 11.104 1.00 0.00 H new ATOM 0 HA GLU A 41 74.623 2.557 9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.622 0.273 9.394 1.00 0.00 H new ATOM 0 HB3 GLU A 41 74.104 0.256 8.459 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.778 0.211 11.459 1.00 0.00 H new ATOM 0 HG3 GLU A 41 74.540 -0.984 10.428 1.00 0.00 H new ATOM 723 N VAL A 42 71.487 2.798 8.279 1.00 0.00 N ATOM 724 CA VAL A 42 70.608 3.270 7.206 1.00 0.00 C ATOM 725 C VAL A 42 71.052 4.685 6.779 1.00 0.00 C ATOM 726 O VAL A 42 71.061 5.003 5.606 1.00 0.00 O ATOM 727 CB VAL A 42 69.093 3.291 7.602 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.229 3.469 6.371 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.687 2.013 8.277 1.00 0.00 C ATOM 0 H VAL A 42 71.022 2.644 9.174 1.00 0.00 H new ATOM 0 HA VAL A 42 70.701 2.563 6.382 1.00 0.00 H new ATOM 0 HB VAL A 42 68.952 4.125 8.290 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.179 3.482 6.662 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.481 4.410 5.882 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.404 2.644 5.681 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.630 2.060 8.539 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.857 1.175 7.601 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.279 1.875 9.182 1.00 0.00 H new ATOM 739 N TYR A 43 71.447 5.525 7.750 1.00 0.00 N ATOM 740 CA TYR A 43 71.992 6.850 7.430 1.00 0.00 C ATOM 741 C TYR A 43 73.248 6.746 6.611 1.00 0.00 C ATOM 742 O TYR A 43 73.430 7.506 5.658 1.00 0.00 O ATOM 743 CB TYR A 43 72.272 7.682 8.673 1.00 0.00 C ATOM 744 CG TYR A 43 71.036 8.090 9.400 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.045 8.776 8.746 1.00 0.00 C ATOM 746 CD2 TYR A 43 70.846 7.769 10.732 1.00 0.00 C ATOM 747 CE1 TYR A 43 68.894 9.132 9.382 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.692 8.127 11.386 1.00 0.00 C ATOM 749 CZ TYR A 43 68.713 8.810 10.701 1.00 0.00 C ATOM 750 OH TYR A 43 67.538 9.164 11.330 1.00 0.00 O ATOM 0 H TYR A 43 71.400 5.313 8.747 1.00 0.00 H new ATOM 0 HA TYR A 43 71.221 7.355 6.848 1.00 0.00 H new ATOM 0 HB2 TYR A 43 72.910 7.111 9.348 1.00 0.00 H new ATOM 0 HB3 TYR A 43 72.828 8.575 8.387 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.179 9.039 7.707 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.615 7.230 11.265 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.124 9.668 8.846 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.554 7.875 12.427 1.00 0.00 H new ATOM 0 HH TYR A 43 66.971 9.665 10.707 1.00 0.00 H new ATOM 760 N ASP A 44 74.095 5.770 6.949 1.00 0.00 N ATOM 761 CA ASP A 44 75.353 5.534 6.267 1.00 0.00 C ATOM 762 C ASP A 44 75.160 5.315 4.837 1.00 0.00 C ATOM 763 O ASP A 44 75.986 5.654 4.054 1.00 0.00 O ATOM 764 CB ASP A 44 76.045 4.316 6.796 1.00 0.00 C ATOM 765 CG ASP A 44 76.775 4.580 8.088 1.00 0.00 C ATOM 766 OD1 ASP A 44 77.901 5.135 8.039 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.268 4.271 9.165 1.00 0.00 O ATOM 0 H ASP A 44 73.917 5.119 7.714 1.00 0.00 H new ATOM 0 HA ASP A 44 75.953 6.427 6.441 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.312 3.525 6.952 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.752 3.952 6.051 1.00 0.00 H new ATOM 772 N PHE A 45 74.072 4.757 4.512 1.00 0.00 N ATOM 773 CA PHE A 45 73.765 4.397 3.188 1.00 0.00 C ATOM 774 C PHE A 45 73.746 5.628 2.248 1.00 0.00 C ATOM 775 O PHE A 45 74.418 5.635 1.213 1.00 0.00 O ATOM 776 CB PHE A 45 72.456 3.726 3.216 1.00 0.00 C ATOM 777 CG PHE A 45 72.326 2.720 2.211 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.936 1.493 2.370 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.592 2.971 1.103 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.774 0.549 1.395 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.435 2.039 0.156 1.00 0.00 C ATOM 782 CZ PHE A 45 72.013 0.827 0.290 1.00 0.00 C ATOM 0 H PHE A 45 73.338 4.527 5.182 1.00 0.00 H new ATOM 0 HA PHE A 45 74.531 3.731 2.791 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.306 3.274 4.197 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.670 4.469 3.083 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.530 1.283 3.247 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.126 3.938 0.981 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.246 -0.417 1.496 1.00 0.00 H new ATOM 0 HE2 PHE A 45 70.843 2.258 -0.720 1.00 0.00 H new ATOM 0 HZ PHE A 45 71.876 0.076 -0.474 1.00 0.00 H new ATOM 792 N ALA A 46 73.029 6.677 2.641 1.00 0.00 N ATOM 793 CA ALA A 46 72.983 7.915 1.843 1.00 0.00 C ATOM 794 C ALA A 46 74.199 8.782 2.170 1.00 0.00 C ATOM 795 O ALA A 46 74.543 9.706 1.446 1.00 0.00 O ATOM 796 CB ALA A 46 71.687 8.695 2.098 1.00 0.00 C ATOM 0 H ALA A 46 72.475 6.703 3.497 1.00 0.00 H new ATOM 0 HA ALA A 46 73.004 7.645 0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.684 9.603 1.495 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.831 8.077 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.624 8.961 3.153 1.00 0.00 H new ATOM 802 N ARG A 47 74.839 8.467 3.280 1.00 0.00 N ATOM 803 CA ARG A 47 76.029 9.168 3.743 1.00 0.00 C ATOM 804 C ARG A 47 77.304 8.579 3.134 1.00 0.00 C ATOM 805 O ARG A 47 78.409 9.077 3.356 1.00 0.00 O ATOM 806 CB ARG A 47 76.074 9.150 5.271 1.00 0.00 C ATOM 807 CG ARG A 47 75.563 10.414 5.980 1.00 0.00 C ATOM 808 CD ARG A 47 74.095 10.754 5.710 1.00 0.00 C ATOM 809 NE ARG A 47 73.834 11.295 4.357 1.00 0.00 N ATOM 810 CZ ARG A 47 72.681 11.871 3.976 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.676 11.988 4.835 1.00 0.00 N ATOM 812 NH2 ARG A 47 72.544 12.335 2.746 1.00 0.00 N ATOM 0 H ARG A 47 74.546 7.708 3.896 1.00 0.00 H new ATOM 0 HA ARG A 47 75.975 10.204 3.408 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.488 8.300 5.621 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.104 8.976 5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.701 10.292 7.054 1.00 0.00 H new ATOM 0 HG3 ARG A 47 76.179 11.259 5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.494 9.856 5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.760 11.481 6.450 1.00 0.00 H new ATOM 0 HE ARG A 47 74.581 11.226 3.666 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.777 11.640 5.789 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.803 12.426 4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 47 73.315 12.257 2.083 1.00 0.00 H new ATOM 0 HH22 ARG A 47 71.668 12.772 2.460 1.00 0.00 H new ATOM 826 N ARG A 48 77.139 7.505 2.413 1.00 0.00 N ATOM 827 CA ARG A 48 78.179 6.867 1.667 1.00 0.00 C ATOM 828 C ARG A 48 77.735 6.783 0.219 1.00 0.00 C ATOM 829 O ARG A 48 76.789 7.470 -0.172 1.00 0.00 O ATOM 830 CB ARG A 48 78.398 5.489 2.212 1.00 0.00 C ATOM 831 CG ARG A 48 78.994 5.432 3.589 1.00 0.00 C ATOM 832 CD ARG A 48 78.916 4.025 4.070 1.00 0.00 C ATOM 833 NE ARG A 48 79.628 3.803 5.332 1.00 0.00 N ATOM 834 CZ ARG A 48 79.409 2.784 6.190 1.00 0.00 C ATOM 835 NH1 ARG A 48 78.370 1.975 6.034 1.00 0.00 N ATOM 836 NH2 ARG A 48 80.194 2.618 7.232 1.00 0.00 N ATOM 0 H ARG A 48 76.238 7.034 2.328 1.00 0.00 H new ATOM 0 HA ARG A 48 79.109 7.430 1.741 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.442 4.965 2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.050 4.945 1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.030 5.770 3.569 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.455 6.096 4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 48 77.869 3.750 4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.328 3.364 3.307 1.00 0.00 H new ATOM 0 HE ARG A 48 80.351 4.477 5.584 1.00 0.00 H new ATOM 0 HH11 ARG A 48 77.724 2.119 5.258 1.00 0.00 H new ATOM 0 HH12 ARG A 48 78.217 1.209 6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 48 80.970 3.260 7.393 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.027 1.847 7.879 1.00 0.00 H new ATOM 850 N ASP A 49 78.360 5.925 -0.558 1.00 0.00 N ATOM 851 CA ASP A 49 78.067 5.871 -1.992 1.00 0.00 C ATOM 852 C ASP A 49 77.183 4.690 -2.355 1.00 0.00 C ATOM 853 O ASP A 49 76.806 4.527 -3.517 1.00 0.00 O ATOM 854 CB ASP A 49 79.353 5.815 -2.839 1.00 0.00 C ATOM 855 CG ASP A 49 80.144 4.517 -2.676 1.00 0.00 C ATOM 856 OD1 ASP A 49 79.821 3.509 -3.343 1.00 0.00 O ATOM 857 OD2 ASP A 49 81.124 4.501 -1.888 1.00 0.00 O ATOM 0 H ASP A 49 79.065 5.261 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 49 77.530 6.792 -2.218 1.00 0.00 H new ATOM 0 HB2 ASP A 49 79.091 5.940 -3.890 1.00 0.00 H new ATOM 0 HB3 ASP A 49 79.992 6.655 -2.568 1.00 0.00 H new ATOM 862 N LEU A 50 76.863 3.881 -1.369 1.00 0.00 N ATOM 863 CA LEU A 50 76.082 2.668 -1.566 1.00 0.00 C ATOM 864 C LEU A 50 74.728 2.947 -2.175 1.00 0.00 C ATOM 865 O LEU A 50 74.076 3.948 -1.860 1.00 0.00 O ATOM 866 CB LEU A 50 75.871 1.916 -0.259 1.00 0.00 C ATOM 867 CG LEU A 50 77.088 1.252 0.418 1.00 0.00 C ATOM 868 CD1 LEU A 50 78.161 2.243 0.838 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.625 0.455 1.605 1.00 0.00 C ATOM 0 H LEU A 50 77.137 4.043 -0.400 1.00 0.00 H new ATOM 0 HA LEU A 50 76.664 2.056 -2.255 1.00 0.00 H new ATOM 0 HB2 LEU A 50 75.434 2.613 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.129 1.139 -0.441 1.00 0.00 H new ATOM 0 HG LEU A 50 77.550 0.600 -0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.987 1.708 1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 50 78.526 2.777 -0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 50 77.741 2.955 1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.483 -0.015 2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 50 76.129 1.116 2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 50 75.927 -0.315 1.276 1.00 0.00 H new ATOM 881 N CYS A 51 74.305 2.046 -2.992 1.00 0.00 N ATOM 882 CA CYS A 51 73.051 2.147 -3.666 1.00 0.00 C ATOM 883 C CYS A 51 72.165 1.028 -3.179 1.00 0.00 C ATOM 884 O CYS A 51 72.662 0.067 -2.579 1.00 0.00 O ATOM 885 CB CYS A 51 73.249 2.064 -5.179 1.00 0.00 C ATOM 886 SG CYS A 51 73.974 0.515 -5.772 1.00 0.00 S ATOM 0 H CYS A 51 74.829 1.200 -3.217 1.00 0.00 H new ATOM 0 HA CYS A 51 72.585 3.108 -3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.284 2.205 -5.665 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.887 2.890 -5.493 1.00 0.00 H new ATOM 0 HG CYS A 51 74.092 0.558 -7.066 1.00 0.00 H new ATOM 892 N ILE A 52 70.889 1.136 -3.423 1.00 0.00 N ATOM 893 CA ILE A 52 69.950 0.153 -2.953 1.00 0.00 C ATOM 894 C ILE A 52 69.898 -1.056 -3.806 1.00 0.00 C ATOM 895 O ILE A 52 69.900 -1.004 -5.035 1.00 0.00 O ATOM 896 CB ILE A 52 68.555 0.752 -2.702 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.694 1.604 -1.488 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.443 -0.307 -2.535 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.457 2.015 -0.883 1.00 0.00 C ATOM 0 H ILE A 52 70.471 1.903 -3.950 1.00 0.00 H new ATOM 0 HA ILE A 52 70.327 -0.182 -1.987 1.00 0.00 H new ATOM 0 HB ILE A 52 68.235 1.327 -3.571 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.279 1.059 -0.747 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.264 2.495 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.489 0.191 -2.361 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.377 -0.911 -3.440 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.677 -0.949 -1.686 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.667 2.630 -0.008 1.00 0.00 H new ATOM 0 HD12 ILE A 52 66.875 2.592 -1.601 1.00 0.00 H new ATOM 0 HD13 ILE A 52 66.890 1.135 -0.580 1.00 0.00 H new ATOM 911 N VAL A 53 69.843 -2.121 -3.121 1.00 0.00 N ATOM 912 CA VAL A 53 69.882 -3.417 -3.633 1.00 0.00 C ATOM 913 C VAL A 53 68.591 -4.124 -3.316 1.00 0.00 C ATOM 914 O VAL A 53 68.150 -4.226 -2.165 1.00 0.00 O ATOM 915 CB VAL A 53 71.078 -4.162 -3.036 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.350 -3.783 -3.780 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.218 -3.756 -1.580 1.00 0.00 C ATOM 0 H VAL A 53 69.763 -2.105 -2.104 1.00 0.00 H new ATOM 0 HA VAL A 53 69.998 -3.387 -4.716 1.00 0.00 H new ATOM 0 HB VAL A 53 70.921 -5.237 -3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 53 73.197 -4.317 -3.349 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.250 -4.050 -4.832 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.516 -2.709 -3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 53 72.066 -4.277 -1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.380 -2.680 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.308 -4.019 -1.040 1.00 0.00 H new ATOM 927 N TYR A 54 67.966 -4.533 -4.325 1.00 0.00 N ATOM 928 CA TYR A 54 66.753 -5.219 -4.241 1.00 0.00 C ATOM 929 C TYR A 54 67.015 -6.668 -4.261 1.00 0.00 C ATOM 930 O TYR A 54 67.542 -7.206 -5.230 1.00 0.00 O ATOM 931 CB TYR A 54 65.858 -4.805 -5.395 1.00 0.00 C ATOM 932 CG TYR A 54 65.533 -3.345 -5.340 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.426 -2.378 -5.800 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.355 -2.924 -4.794 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.128 -1.043 -5.699 1.00 0.00 C ATOM 936 CE2 TYR A 54 64.064 -1.608 -4.688 1.00 0.00 C ATOM 937 CZ TYR A 54 64.947 -0.672 -5.134 1.00 0.00 C ATOM 938 OH TYR A 54 64.655 0.647 -4.982 1.00 0.00 O ATOM 0 H TYR A 54 68.295 -4.396 -5.281 1.00 0.00 H new ATOM 0 HA TYR A 54 66.243 -4.974 -3.310 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.351 -5.034 -6.340 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.936 -5.385 -5.368 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.363 -2.684 -6.241 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.643 -3.655 -4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.820 -0.298 -6.062 1.00 0.00 H new ATOM 0 HE2 TYR A 54 63.128 -1.298 -4.248 1.00 0.00 H new ATOM 0 HH TYR A 54 64.757 1.106 -5.842 1.00 0.00 H new ATOM 948 N ARG A 55 66.683 -7.301 -3.192 1.00 0.00 N ATOM 949 CA ARG A 55 66.863 -8.750 -3.148 1.00 0.00 C ATOM 950 C ARG A 55 65.592 -9.248 -3.766 1.00 0.00 C ATOM 951 O ARG A 55 64.500 -8.889 -3.252 1.00 0.00 O ATOM 952 CB ARG A 55 66.990 -9.311 -1.713 1.00 0.00 C ATOM 953 CG ARG A 55 68.050 -10.431 -1.518 1.00 0.00 C ATOM 954 CD ARG A 55 67.733 -11.704 -2.266 1.00 0.00 C ATOM 955 NE ARG A 55 66.439 -12.318 -1.905 1.00 0.00 N ATOM 956 CZ ARG A 55 65.847 -13.282 -2.641 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.375 -13.640 -3.811 1.00 0.00 N ATOM 958 NH2 ARG A 55 64.716 -13.853 -2.230 1.00 0.00 N ATOM 0 H ARG A 55 66.296 -6.876 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 55 67.781 -9.056 -3.649 1.00 0.00 H new ATOM 0 HB2 ARG A 55 67.231 -8.487 -1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 55 66.018 -9.699 -1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 55 69.022 -10.060 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 55 68.136 -10.656 -0.455 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.735 -11.493 -3.335 1.00 0.00 H new ATOM 0 HD3 ARG A 55 68.528 -12.427 -2.082 1.00 0.00 H new ATOM 0 HE ARG A 55 65.970 -11.998 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 55 67.224 -13.186 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.930 -14.368 -4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 55 64.288 -13.563 -1.351 1.00 0.00 H new ATOM 0 HH22 ARG A 55 64.278 -14.581 -2.795 1.00 0.00 H new ATOM 972 N ASP A 56 65.694 -9.976 -4.869 1.00 0.00 N ATOM 973 CA ASP A 56 64.533 -10.361 -5.709 1.00 0.00 C ATOM 974 C ASP A 56 63.944 -9.104 -6.367 1.00 0.00 C ATOM 975 O ASP A 56 64.176 -8.840 -7.543 1.00 0.00 O ATOM 976 CB ASP A 56 63.440 -11.146 -4.931 1.00 0.00 C ATOM 977 CG ASP A 56 62.204 -11.450 -5.775 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.315 -10.570 -5.886 1.00 0.00 O ATOM 979 OD2 ASP A 56 62.091 -12.566 -6.335 1.00 0.00 O ATOM 0 H ASP A 56 66.585 -10.326 -5.222 1.00 0.00 H new ATOM 0 HA ASP A 56 64.897 -11.047 -6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.863 -12.082 -4.567 1.00 0.00 H new ATOM 0 HB3 ASP A 56 63.142 -10.570 -4.055 1.00 0.00 H new ATOM 984 N GLY A 57 63.236 -8.317 -5.584 1.00 0.00 N ATOM 985 CA GLY A 57 62.663 -7.100 -6.064 1.00 0.00 C ATOM 986 C GLY A 57 62.060 -6.288 -4.954 1.00 0.00 C ATOM 987 O GLY A 57 61.022 -5.677 -5.114 1.00 0.00 O ATOM 0 H GLY A 57 63.048 -8.512 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 57 63.430 -6.512 -6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.897 -7.327 -6.805 1.00 0.00 H new ATOM 991 N ASN A 58 62.701 -6.289 -3.823 1.00 0.00 N ATOM 992 CA ASN A 58 62.197 -5.561 -2.666 1.00 0.00 C ATOM 993 C ASN A 58 63.343 -4.733 -2.178 1.00 0.00 C ATOM 994 O ASN A 58 64.489 -5.172 -2.309 1.00 0.00 O ATOM 995 CB ASN A 58 61.811 -6.541 -1.572 1.00 0.00 C ATOM 996 CG ASN A 58 61.100 -7.789 -2.059 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.889 -7.837 -2.179 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.876 -8.809 -2.380 1.00 0.00 N ATOM 0 H ASN A 58 63.579 -6.784 -3.663 1.00 0.00 H new ATOM 0 HA ASN A 58 61.325 -4.960 -2.923 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.712 -6.839 -1.036 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.168 -6.030 -0.856 1.00 0.00 H new ATOM 0 HD21 ASN A 58 61.464 -9.670 -2.741 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.887 -8.736 -2.267 1.00 0.00 H new ATOM 1005 N PRO A 59 63.104 -3.530 -1.661 1.00 0.00 N ATOM 1006 CA PRO A 59 64.180 -2.630 -1.296 1.00 0.00 C ATOM 1007 C PRO A 59 64.905 -2.878 0.063 1.00 0.00 C ATOM 1008 O PRO A 59 64.363 -2.859 1.295 1.00 0.00 O ATOM 1009 CB PRO A 59 63.564 -1.231 -1.420 1.00 0.00 C ATOM 1010 CG PRO A 59 62.118 -1.457 -1.842 1.00 0.00 C ATOM 1011 CD PRO A 59 61.796 -2.873 -1.480 1.00 0.00 C ATOM 0 HA PRO A 59 65.024 -2.795 -1.965 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.617 -0.694 -0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.098 -0.631 -2.157 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.450 -0.763 -1.332 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.994 -1.290 -2.912 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.431 -2.962 -0.457 1.00 0.00 H new ATOM 0 HD3 PRO A 59 61.031 -3.298 -2.129 1.00 0.00 H new ATOM 1019 N TYR A 60 66.138 -3.066 -0.103 1.00 0.00 N ATOM 1020 CA TYR A 60 66.901 -3.312 0.963 1.00 0.00 C ATOM 1021 C TYR A 60 68.131 -2.530 0.851 1.00 0.00 C ATOM 1022 O TYR A 60 68.562 -2.112 -0.228 1.00 0.00 O ATOM 1023 CB TYR A 60 67.195 -4.782 1.146 1.00 0.00 C ATOM 1024 CG TYR A 60 66.054 -5.716 0.978 1.00 0.00 C ATOM 1025 CD1 TYR A 60 65.086 -5.805 1.906 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.981 -6.519 -0.097 1.00 0.00 C ATOM 1027 CE1 TYR A 60 64.046 -6.709 1.776 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.950 -7.413 -0.250 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.994 -7.506 0.697 1.00 0.00 C ATOM 1030 OH TYR A 60 62.982 -8.426 0.567 1.00 0.00 O ATOM 0 H TYR A 60 66.623 -3.048 -1.000 1.00 0.00 H new ATOM 0 HA TYR A 60 66.352 -3.012 1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.973 -5.064 0.437 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.607 -4.925 2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 60 65.120 -5.158 2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.748 -6.460 -0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.282 -6.773 2.537 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.905 -8.041 -1.128 1.00 0.00 H new ATOM 0 HH TYR A 60 62.177 -8.093 1.017 1.00 0.00 H new ATOM 1040 N ALA A 61 68.637 -2.317 1.928 1.00 0.00 N ATOM 1041 CA ALA A 61 69.779 -1.630 2.135 1.00 0.00 C ATOM 1042 C ALA A 61 70.881 -2.644 2.341 1.00 0.00 C ATOM 1043 O ALA A 61 70.649 -3.862 2.289 1.00 0.00 O ATOM 1044 CB ALA A 61 69.566 -0.879 3.381 1.00 0.00 C ATOM 0 H ALA A 61 68.221 -2.655 2.796 1.00 0.00 H new ATOM 0 HA ALA A 61 70.040 -0.966 1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.458 -0.296 3.611 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.715 -0.209 3.261 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.367 -1.575 4.196 1.00 0.00 H new ATOM 1050 N VAL A 62 72.019 -2.170 2.604 1.00 0.00 N ATOM 1051 CA VAL A 62 73.145 -2.982 2.872 1.00 0.00 C ATOM 1052 C VAL A 62 73.632 -2.558 4.218 1.00 0.00 C ATOM 1053 O VAL A 62 74.068 -1.411 4.389 1.00 0.00 O ATOM 1054 CB VAL A 62 74.237 -2.760 1.762 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.571 -3.328 2.088 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.753 -3.234 0.425 1.00 0.00 C ATOM 0 H VAL A 62 72.214 -1.170 2.643 1.00 0.00 H new ATOM 0 HA VAL A 62 72.907 -4.046 2.865 1.00 0.00 H new ATOM 0 HB VAL A 62 74.391 -1.682 1.720 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.261 -3.129 1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.949 -2.868 3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.482 -4.405 2.234 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.529 -3.068 -0.323 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.522 -4.298 0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.856 -2.681 0.146 1.00 0.00 H new ATOM 1066 N CYS A 63 73.458 -3.427 5.209 1.00 0.00 N ATOM 1067 CA CYS A 63 73.952 -3.103 6.525 1.00 0.00 C ATOM 1068 C CYS A 63 75.484 -3.154 6.591 1.00 0.00 C ATOM 1069 O CYS A 63 76.175 -3.385 5.599 1.00 0.00 O ATOM 1070 CB CYS A 63 73.387 -4.063 7.546 1.00 0.00 C ATOM 1071 SG CYS A 63 74.216 -5.678 7.601 1.00 0.00 S ATOM 0 H CYS A 63 72.993 -4.331 5.124 1.00 0.00 H new ATOM 0 HA CYS A 63 73.630 -2.085 6.746 1.00 0.00 H new ATOM 0 HB2 CYS A 63 73.449 -3.603 8.532 1.00 0.00 H new ATOM 0 HB3 CYS A 63 72.329 -4.219 7.333 1.00 0.00 H new ATOM 0 HG CYS A 63 73.657 -6.422 8.509 1.00 0.00 H new ATOM 1076 N ASP A 64 75.974 -3.006 7.794 1.00 0.00 N ATOM 1077 CA ASP A 64 77.392 -3.085 8.112 1.00 0.00 C ATOM 1078 C ASP A 64 77.937 -4.452 7.746 1.00 0.00 C ATOM 1079 O ASP A 64 79.038 -4.585 7.213 1.00 0.00 O ATOM 1080 CB ASP A 64 77.562 -2.884 9.605 1.00 0.00 C ATOM 1081 CG ASP A 64 78.996 -3.008 10.058 1.00 0.00 C ATOM 1082 OD1 ASP A 64 79.759 -2.013 9.949 1.00 0.00 O ATOM 1083 OD2 ASP A 64 79.377 -4.082 10.554 1.00 0.00 O ATOM 0 H ASP A 64 75.388 -2.822 8.609 1.00 0.00 H new ATOM 0 HA ASP A 64 77.930 -2.321 7.551 1.00 0.00 H new ATOM 0 HB2 ASP A 64 77.184 -1.899 9.879 1.00 0.00 H new ATOM 0 HB3 ASP A 64 76.955 -3.617 10.136 1.00 0.00 H new ATOM 1088 N LYS A 65 77.146 -5.447 8.009 1.00 0.00 N ATOM 1089 CA LYS A 65 77.511 -6.803 7.756 1.00 0.00 C ATOM 1090 C LYS A 65 77.356 -7.154 6.302 1.00 0.00 C ATOM 1091 O LYS A 65 78.176 -7.858 5.759 1.00 0.00 O ATOM 1092 CB LYS A 65 76.736 -7.732 8.636 1.00 0.00 C ATOM 1093 CG LYS A 65 77.011 -7.502 10.081 1.00 0.00 C ATOM 1094 CD LYS A 65 78.476 -7.623 10.424 1.00 0.00 C ATOM 1095 CE LYS A 65 78.682 -7.332 11.877 1.00 0.00 C ATOM 1096 NZ LYS A 65 78.378 -5.921 12.219 1.00 0.00 N ATOM 0 H LYS A 65 76.215 -5.336 8.411 1.00 0.00 H new ATOM 0 HA LYS A 65 78.567 -6.919 7.999 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.670 -7.604 8.446 1.00 0.00 H new ATOM 0 HB3 LYS A 65 76.984 -8.762 8.381 1.00 0.00 H new ATOM 0 HG2 LYS A 65 76.658 -6.509 10.360 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.443 -8.220 10.673 1.00 0.00 H new ATOM 0 HD2 LYS A 65 78.832 -8.627 10.191 1.00 0.00 H new ATOM 0 HD3 LYS A 65 79.059 -6.929 9.819 1.00 0.00 H new ATOM 0 HE2 LYS A 65 78.049 -7.992 12.470 1.00 0.00 H new ATOM 0 HE3 LYS A 65 79.715 -7.554 12.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 79.006 -5.607 12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 78.526 -5.321 11.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 77.388 -5.844 12.529 1.00 0.00 H new