USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 100:sc= 0.256 USER MOD Set 1.2: A 53 CYS SG : rot -59:sc= -1.67 USER MOD Set 1.3: A 66 HIS : no HD1:sc= -0.903 X(o=-3.6,f=-3.3) USER MOD Set 1.4: A 70 CYS SG : rot 177:sc= -1.26 USER MOD Set 2.1: A 18 CYS SG : rot 144:sc= 0.468 USER MOD Set 2.2: A 21 CYS SG : rot -48:sc= -0.855 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.19 K(o=-4,f=-7.5!) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -2.45 K(o=-4,f=-2.8) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -1.54 K(o=-1.5,f=-2.1) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.24) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0745 K(o=-0.075,f=-2.8!) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.486 K(o=-0.49,f=-4.4!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -141:sc= 1.07 (180deg=-0.65) USER MOD Single : A 55 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00886) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0133 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.283 X(o=-0.28,f=-0.088) USER MOD Single : A 62 THR OG1 : rot 173:sc= -0.898 USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 69 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.518 3.942 3.425 1.00 0.00 N ATOM 194 CA TYR A 16 -16.553 4.658 2.599 1.00 0.00 C ATOM 195 C TYR A 16 -16.970 4.638 1.131 1.00 0.00 C ATOM 196 O TYR A 16 -16.738 3.659 0.422 1.00 0.00 O ATOM 197 CB TYR A 16 -15.162 4.042 2.754 1.00 0.00 C ATOM 198 CG TYR A 16 -14.732 3.872 4.193 1.00 0.00 C ATOM 199 CD1 TYR A 16 -15.203 2.813 4.959 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.853 4.770 4.787 1.00 0.00 C ATOM 201 CE1 TYR A 16 -14.814 2.653 6.275 1.00 0.00 C ATOM 202 CE2 TYR A 16 -13.457 4.617 6.102 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.940 3.558 6.842 1.00 0.00 C ATOM 204 OH TYR A 16 -13.549 3.402 8.152 1.00 0.00 O ATOM 0 HA TYR A 16 -16.524 5.695 2.935 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -15.148 3.069 2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.436 4.671 2.239 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.886 2.102 4.518 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.473 5.601 4.211 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -15.192 1.825 6.856 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.773 5.323 6.548 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.931 4.122 8.397 1.00 0.00 H new ATOM 214 N ALA A 17 -17.587 5.726 0.683 1.00 0.00 N ATOM 215 CA ALA A 17 -18.034 5.836 -0.700 1.00 0.00 C ATOM 216 C ALA A 17 -17.123 6.760 -1.500 1.00 0.00 C ATOM 217 O ALA A 17 -16.872 7.898 -1.103 1.00 0.00 O ATOM 218 CB ALA A 17 -19.471 6.334 -0.752 1.00 0.00 C ATOM 0 H ALA A 17 -17.789 6.544 1.258 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.988 4.845 -1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.792 6.411 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -20.118 5.634 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.534 7.314 -0.279 1.00 0.00 H new ATOM 224 N CYS A 18 -16.629 6.264 -2.629 1.00 0.00 N ATOM 225 CA CYS A 18 -15.744 7.044 -3.486 1.00 0.00 C ATOM 226 C CYS A 18 -16.479 8.243 -4.078 1.00 0.00 C ATOM 227 O CYS A 18 -17.670 8.168 -4.379 1.00 0.00 O ATOM 228 CB CYS A 18 -15.185 6.169 -4.609 1.00 0.00 C ATOM 229 SG CYS A 18 -13.623 6.779 -5.320 1.00 0.00 S ATOM 0 H CYS A 18 -16.827 5.324 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.919 7.411 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -15.028 5.161 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.929 6.096 -5.402 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.860 5.770 -5.621 1.00 0.00 H new ATOM 234 N SER A 19 -15.759 9.348 -4.243 1.00 0.00 N ATOM 235 CA SER A 19 -16.342 10.565 -4.796 1.00 0.00 C ATOM 236 C SER A 19 -16.211 10.588 -6.316 1.00 0.00 C ATOM 237 O SER A 19 -17.159 10.924 -7.027 1.00 0.00 O ATOM 238 CB SER A 19 -15.666 11.799 -4.195 1.00 0.00 C ATOM 239 OG SER A 19 -16.558 12.899 -4.151 1.00 0.00 O ATOM 0 H SER A 19 -14.771 9.426 -4.002 1.00 0.00 H new ATOM 0 HA SER A 19 -17.401 10.580 -4.540 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.315 11.571 -3.189 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.789 12.061 -4.787 1.00 0.00 H new ATOM 0 HG SER A 19 -16.102 13.674 -3.761 1.00 0.00 H new ATOM 245 N HIS A 20 -15.030 10.229 -6.807 1.00 0.00 N ATOM 246 CA HIS A 20 -14.773 10.208 -8.243 1.00 0.00 C ATOM 247 C HIS A 20 -15.732 9.256 -8.952 1.00 0.00 C ATOM 248 O HIS A 20 -16.265 9.573 -10.015 1.00 0.00 O ATOM 249 CB HIS A 20 -13.328 9.793 -8.518 1.00 0.00 C ATOM 250 CG HIS A 20 -12.328 10.866 -8.215 1.00 0.00 C ATOM 251 ND1 HIS A 20 -12.280 11.530 -7.007 1.00 0.00 N ATOM 252 CD2 HIS A 20 -11.335 11.390 -8.970 1.00 0.00 C ATOM 253 CE1 HIS A 20 -11.301 12.417 -7.034 1.00 0.00 C ATOM 254 NE2 HIS A 20 -10.711 12.351 -8.214 1.00 0.00 N ATOM 0 H HIS A 20 -14.235 9.949 -6.232 1.00 0.00 H new ATOM 0 HA HIS A 20 -14.934 11.214 -8.631 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -13.093 8.910 -7.923 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -13.234 9.506 -9.565 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -11.080 11.105 -9.980 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.029 13.083 -6.228 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -9.920 12.921 -8.515 1.00 0.00 H new ATOM 262 N CYS A 21 -15.946 8.087 -8.357 1.00 0.00 N ATOM 263 CA CYS A 21 -16.838 7.088 -8.931 1.00 0.00 C ATOM 264 C CYS A 21 -17.938 6.708 -7.943 1.00 0.00 C ATOM 265 O CYS A 21 -17.960 7.188 -6.809 1.00 0.00 O ATOM 266 CB CYS A 21 -16.049 5.841 -9.336 1.00 0.00 C ATOM 267 SG CYS A 21 -15.332 4.927 -7.933 1.00 0.00 S ATOM 0 H CYS A 21 -15.513 7.809 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 21 -17.303 7.520 -9.817 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.706 5.173 -9.893 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -15.246 6.136 -10.012 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.713 5.756 -7.146 1.00 0.00 H new ATOM 272 N ASP A 22 -18.847 5.845 -8.381 1.00 0.00 N ATOM 273 CA ASP A 22 -19.948 5.399 -7.535 1.00 0.00 C ATOM 274 C ASP A 22 -19.616 4.070 -6.865 1.00 0.00 C ATOM 275 O ASP A 22 -20.437 3.152 -6.840 1.00 0.00 O ATOM 276 CB ASP A 22 -21.229 5.263 -8.360 1.00 0.00 C ATOM 277 CG ASP A 22 -22.041 6.544 -8.385 1.00 0.00 C ATOM 278 OD1 ASP A 22 -21.431 7.631 -8.465 1.00 0.00 O ATOM 279 OD2 ASP A 22 -23.285 6.459 -8.325 1.00 0.00 O ATOM 0 H ASP A 22 -18.844 5.440 -9.317 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.103 6.147 -6.758 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.972 4.979 -9.381 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.838 4.458 -7.949 1.00 0.00 H new ATOM 284 N LYS A 23 -18.406 3.972 -6.324 1.00 0.00 N ATOM 285 CA LYS A 23 -17.964 2.755 -5.654 1.00 0.00 C ATOM 286 C LYS A 23 -17.962 2.938 -4.140 1.00 0.00 C ATOM 287 O LYS A 23 -17.891 4.061 -3.639 1.00 0.00 O ATOM 288 CB LYS A 23 -16.564 2.365 -6.132 1.00 0.00 C ATOM 289 CG LYS A 23 -16.528 1.865 -7.566 1.00 0.00 C ATOM 290 CD LYS A 23 -16.749 0.363 -7.639 1.00 0.00 C ATOM 291 CE LYS A 23 -16.843 -0.117 -9.080 1.00 0.00 C ATOM 292 NZ LYS A 23 -18.219 0.039 -9.627 1.00 0.00 N ATOM 0 H LYS A 23 -17.714 4.721 -6.337 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.663 1.957 -5.906 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.904 3.228 -6.040 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.168 1.590 -5.476 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.294 2.375 -8.149 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.567 2.114 -8.015 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.930 -0.151 -7.136 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.664 0.102 -7.107 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.141 0.445 -9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.547 -1.165 -9.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.242 -0.299 -10.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.885 -0.517 -9.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.492 1.042 -9.599 1.00 0.00 H new ATOM 306 N THR A 24 -18.040 1.827 -3.413 1.00 0.00 N ATOM 307 CA THR A 24 -18.048 1.865 -1.957 1.00 0.00 C ATOM 308 C THR A 24 -17.130 0.796 -1.374 1.00 0.00 C ATOM 309 O THR A 24 -16.870 -0.226 -2.009 1.00 0.00 O ATOM 310 CB THR A 24 -19.469 1.667 -1.396 1.00 0.00 C ATOM 311 OG1 THR A 24 -20.080 0.523 -2.004 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.326 2.899 -1.647 1.00 0.00 C ATOM 0 H THR A 24 -18.099 0.889 -3.810 1.00 0.00 H new ATOM 0 HA THR A 24 -17.685 2.851 -1.665 1.00 0.00 H new ATOM 0 HB THR A 24 -19.393 1.510 -0.320 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.982 0.403 -1.641 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.325 2.736 -1.242 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.873 3.763 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.394 3.082 -2.719 1.00 0.00 H new ATOM 320 N PHE A 25 -16.644 1.037 -0.161 1.00 0.00 N ATOM 321 CA PHE A 25 -15.754 0.094 0.507 1.00 0.00 C ATOM 322 C PHE A 25 -15.977 0.114 2.017 1.00 0.00 C ATOM 323 O PHE A 25 -16.354 1.138 2.586 1.00 0.00 O ATOM 324 CB PHE A 25 -14.295 0.426 0.191 1.00 0.00 C ATOM 325 CG PHE A 25 -14.062 0.798 -1.245 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.533 2.000 -1.749 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.372 -0.055 -2.092 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.320 2.345 -3.070 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.156 0.286 -3.414 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.631 1.486 -3.904 1.00 0.00 C ATOM 0 H PHE A 25 -16.851 1.877 0.379 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.980 -0.906 0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.972 1.249 0.828 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.673 -0.433 0.441 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -15.073 2.675 -1.102 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.999 -0.996 -1.715 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.692 3.285 -3.450 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.616 -0.386 -4.064 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.464 1.753 -4.937 1.00 0.00 H new ATOM 340 N ARG A 26 -15.741 -1.026 2.658 1.00 0.00 N ATOM 341 CA ARG A 26 -15.917 -1.141 4.101 1.00 0.00 C ATOM 342 C ARG A 26 -14.685 -0.629 4.841 1.00 0.00 C ATOM 343 O ARG A 26 -14.783 -0.148 5.970 1.00 0.00 O ATOM 344 CB ARG A 26 -16.190 -2.596 4.488 1.00 0.00 C ATOM 345 CG ARG A 26 -15.047 -3.540 4.153 1.00 0.00 C ATOM 346 CD ARG A 26 -15.006 -4.725 5.105 1.00 0.00 C ATOM 347 NE ARG A 26 -15.803 -5.847 4.618 1.00 0.00 N ATOM 348 CZ ARG A 26 -15.803 -7.049 5.183 1.00 0.00 C ATOM 349 NH1 ARG A 26 -15.052 -7.283 6.251 1.00 0.00 N ATOM 350 NH2 ARG A 26 -16.556 -8.020 4.681 1.00 0.00 N ATOM 0 H ARG A 26 -15.428 -1.883 2.201 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.772 -0.529 4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -16.390 -2.647 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -17.092 -2.936 3.978 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -15.157 -3.898 3.129 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -14.101 -3.000 4.202 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -13.973 -5.046 5.240 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -15.374 -4.417 6.083 1.00 0.00 H new ATOM 0 HE ARG A 26 -16.392 -5.700 3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -14.473 -6.539 6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -15.054 -8.207 6.683 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -17.136 -7.843 3.860 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -16.555 -8.943 5.116 1.00 0.00 H new ATOM 364 N GLN A 27 -13.526 -0.738 4.198 1.00 0.00 N ATOM 365 CA GLN A 27 -12.276 -0.287 4.797 1.00 0.00 C ATOM 366 C GLN A 27 -11.656 0.842 3.979 1.00 0.00 C ATOM 367 O GLN A 27 -11.449 0.707 2.773 1.00 0.00 O ATOM 368 CB GLN A 27 -11.290 -1.451 4.910 1.00 0.00 C ATOM 369 CG GLN A 27 -11.686 -2.485 5.952 1.00 0.00 C ATOM 370 CD GLN A 27 -11.827 -1.890 7.339 1.00 0.00 C ATOM 371 OE1 GLN A 27 -12.937 -1.712 7.842 1.00 0.00 O ATOM 372 NE2 GLN A 27 -10.698 -1.580 7.967 1.00 0.00 N ATOM 0 H GLN A 27 -13.427 -1.134 3.263 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.497 0.091 5.795 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.205 -1.940 3.939 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.304 -1.058 5.157 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.630 -2.946 5.661 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.938 -3.277 5.975 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.800 -1.745 7.512 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.729 -1.178 8.904 1.00 0.00 H new ATOM 381 N LYS A 28 -11.362 1.954 4.643 1.00 0.00 N ATOM 382 CA LYS A 28 -10.765 3.107 3.979 1.00 0.00 C ATOM 383 C LYS A 28 -9.611 2.678 3.078 1.00 0.00 C ATOM 384 O LYS A 28 -9.473 3.168 1.957 1.00 0.00 O ATOM 385 CB LYS A 28 -10.269 4.118 5.015 1.00 0.00 C ATOM 386 CG LYS A 28 -9.494 5.277 4.411 1.00 0.00 C ATOM 387 CD LYS A 28 -10.404 6.208 3.627 1.00 0.00 C ATOM 388 CE LYS A 28 -9.606 7.147 2.736 1.00 0.00 C ATOM 389 NZ LYS A 28 -9.069 8.310 3.496 1.00 0.00 N ATOM 0 H LYS A 28 -11.527 2.082 5.641 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.531 3.576 3.361 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.124 4.511 5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.634 3.604 5.737 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.996 5.836 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.714 4.891 3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.089 5.620 3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.013 6.791 4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.782 6.600 2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.240 7.505 1.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.531 8.926 2.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.857 8.847 3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.443 7.970 4.254 1.00 0.00 H new ATOM 403 N GLN A 29 -8.788 1.761 3.574 1.00 0.00 N ATOM 404 CA GLN A 29 -7.647 1.267 2.812 1.00 0.00 C ATOM 405 C GLN A 29 -8.070 0.851 1.407 1.00 0.00 C ATOM 406 O GLN A 29 -7.490 1.297 0.416 1.00 0.00 O ATOM 407 CB GLN A 29 -6.999 0.084 3.534 1.00 0.00 C ATOM 408 CG GLN A 29 -5.768 -0.460 2.827 1.00 0.00 C ATOM 409 CD GLN A 29 -4.522 0.353 3.117 1.00 0.00 C ATOM 410 OE1 GLN A 29 -4.601 1.542 3.428 1.00 0.00 O ATOM 411 NE2 GLN A 29 -3.362 -0.285 3.017 1.00 0.00 N ATOM 0 H GLN A 29 -8.889 1.345 4.500 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.920 2.075 2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.722 0.392 4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.733 -0.716 3.635 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.603 -1.493 3.135 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.947 -0.473 1.752 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.343 -1.271 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.490 0.211 3.201 1.00 0.00 H new ATOM 420 N LEU A 30 -9.082 -0.005 1.328 1.00 0.00 N ATOM 421 CA LEU A 30 -9.583 -0.482 0.044 1.00 0.00 C ATOM 422 C LEU A 30 -9.914 0.686 -0.879 1.00 0.00 C ATOM 423 O LEU A 30 -9.468 0.732 -2.026 1.00 0.00 O ATOM 424 CB LEU A 30 -10.823 -1.353 0.249 1.00 0.00 C ATOM 425 CG LEU A 30 -10.647 -2.569 1.159 1.00 0.00 C ATOM 426 CD1 LEU A 30 -11.991 -3.218 1.450 1.00 0.00 C ATOM 427 CD2 LEU A 30 -9.694 -3.574 0.527 1.00 0.00 C ATOM 0 H LEU A 30 -9.572 -0.383 2.138 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.801 -1.080 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.617 -0.729 0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.163 -1.701 -0.726 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.217 -2.233 2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -11.845 -4.082 2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -12.643 -2.498 1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -12.450 -3.540 0.515 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.580 -4.433 1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.096 -3.904 -0.431 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -8.722 -3.105 0.371 1.00 0.00 H new ATOM 439 N LEU A 31 -10.698 1.631 -0.370 1.00 0.00 N ATOM 440 CA LEU A 31 -11.088 2.802 -1.148 1.00 0.00 C ATOM 441 C LEU A 31 -9.868 3.635 -1.527 1.00 0.00 C ATOM 442 O LEU A 31 -9.826 4.242 -2.597 1.00 0.00 O ATOM 443 CB LEU A 31 -12.078 3.658 -0.356 1.00 0.00 C ATOM 444 CG LEU A 31 -12.290 5.084 -0.866 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.697 5.072 -2.331 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.337 5.800 -0.025 1.00 0.00 C ATOM 0 H LEU A 31 -11.076 1.609 0.577 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.567 2.456 -2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.042 3.149 -0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.736 3.710 0.678 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.348 5.626 -0.777 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.843 6.095 -2.676 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.914 4.598 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.626 4.514 -2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.475 6.813 -0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.282 5.259 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.005 5.841 1.012 1.00 0.00 H new ATOM 458 N ASP A 32 -8.876 3.658 -0.643 1.00 0.00 N ATOM 459 CA ASP A 32 -7.652 4.414 -0.887 1.00 0.00 C ATOM 460 C ASP A 32 -6.844 3.790 -2.020 1.00 0.00 C ATOM 461 O ASP A 32 -6.384 4.486 -2.923 1.00 0.00 O ATOM 462 CB ASP A 32 -6.806 4.477 0.385 1.00 0.00 C ATOM 463 CG ASP A 32 -5.805 5.616 0.358 1.00 0.00 C ATOM 464 OD1 ASP A 32 -6.189 6.734 -0.043 1.00 0.00 O ATOM 465 OD2 ASP A 32 -4.637 5.388 0.738 1.00 0.00 O ATOM 0 H ASP A 32 -8.895 3.162 0.248 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.931 5.426 -1.180 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.461 4.593 1.248 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.275 3.533 0.512 1.00 0.00 H new ATOM 470 N MET A 33 -6.676 2.472 -1.964 1.00 0.00 N ATOM 471 CA MET A 33 -5.923 1.755 -2.986 1.00 0.00 C ATOM 472 C MET A 33 -6.705 1.694 -4.295 1.00 0.00 C ATOM 473 O MET A 33 -6.125 1.760 -5.379 1.00 0.00 O ATOM 474 CB MET A 33 -5.595 0.339 -2.509 1.00 0.00 C ATOM 475 CG MET A 33 -6.826 -0.502 -2.211 1.00 0.00 C ATOM 476 SD MET A 33 -6.445 -2.258 -2.050 1.00 0.00 S ATOM 477 CE MET A 33 -7.251 -2.914 -3.508 1.00 0.00 C ATOM 0 H MET A 33 -7.051 1.880 -1.223 1.00 0.00 H new ATOM 0 HA MET A 33 -4.993 2.296 -3.163 1.00 0.00 H new ATOM 0 HB2 MET A 33 -4.998 -0.163 -3.270 1.00 0.00 H new ATOM 0 HB3 MET A 33 -4.981 0.400 -1.611 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.288 -0.148 -1.289 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.557 -0.364 -3.008 1.00 0.00 H new ATOM 0 HE1 MET A 33 -7.105 -3.993 -3.550 1.00 0.00 H new ATOM 0 HE2 MET A 33 -8.318 -2.694 -3.464 1.00 0.00 H new ATOM 0 HE3 MET A 33 -6.822 -2.455 -4.399 1.00 0.00 H new ATOM 487 N HIS A 34 -8.024 1.568 -4.186 1.00 0.00 N ATOM 488 CA HIS A 34 -8.884 1.499 -5.361 1.00 0.00 C ATOM 489 C HIS A 34 -8.660 2.703 -6.271 1.00 0.00 C ATOM 490 O HIS A 34 -8.562 2.563 -7.490 1.00 0.00 O ATOM 491 CB HIS A 34 -10.353 1.430 -4.941 1.00 0.00 C ATOM 492 CG HIS A 34 -11.289 2.053 -5.930 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.853 1.355 -6.976 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.761 3.318 -6.026 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.630 2.164 -7.675 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.592 3.361 -7.118 1.00 0.00 N ATOM 0 H HIS A 34 -8.520 1.512 -3.296 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.628 0.595 -5.914 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.632 0.386 -4.797 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.471 1.928 -3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.527 4.141 -5.366 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.199 1.893 -8.552 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -13.098 4.184 -7.446 1.00 0.00 H new ATOM 504 N PHE A 35 -8.579 3.886 -5.670 1.00 0.00 N ATOM 505 CA PHE A 35 -8.368 5.114 -6.426 1.00 0.00 C ATOM 506 C PHE A 35 -7.025 5.083 -7.150 1.00 0.00 C ATOM 507 O PHE A 35 -6.963 5.204 -8.374 1.00 0.00 O ATOM 508 CB PHE A 35 -8.431 6.328 -5.496 1.00 0.00 C ATOM 509 CG PHE A 35 -8.306 7.641 -6.214 1.00 0.00 C ATOM 510 CD1 PHE A 35 -7.113 8.004 -6.820 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.381 8.512 -6.285 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.996 9.212 -7.481 1.00 0.00 C ATOM 513 CE2 PHE A 35 -9.269 9.722 -6.945 1.00 0.00 C ATOM 514 CZ PHE A 35 -8.075 10.071 -7.544 1.00 0.00 C ATOM 0 H PHE A 35 -8.656 4.019 -4.662 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.160 5.194 -7.170 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.375 6.310 -4.951 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.634 6.250 -4.756 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.266 7.335 -6.775 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.318 8.243 -5.819 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.061 9.484 -7.948 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -10.114 10.393 -6.992 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.985 11.015 -8.061 1.00 0.00 H new ATOM 524 N LYS A 36 -5.951 4.922 -6.385 1.00 0.00 N ATOM 525 CA LYS A 36 -4.608 4.874 -6.951 1.00 0.00 C ATOM 526 C LYS A 36 -4.454 3.680 -7.887 1.00 0.00 C ATOM 527 O LYS A 36 -3.438 3.539 -8.568 1.00 0.00 O ATOM 528 CB LYS A 36 -3.564 4.798 -5.834 1.00 0.00 C ATOM 529 CG LYS A 36 -3.402 6.097 -5.064 1.00 0.00 C ATOM 530 CD LYS A 36 -2.002 6.234 -4.489 1.00 0.00 C ATOM 531 CE LYS A 36 -1.586 7.693 -4.377 1.00 0.00 C ATOM 532 NZ LYS A 36 -0.110 7.859 -4.494 1.00 0.00 N ATOM 0 H LYS A 36 -5.984 4.822 -5.370 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.451 5.786 -7.526 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.844 4.006 -5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.603 4.518 -6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.610 6.940 -5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.133 6.136 -4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.964 5.767 -3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.293 5.700 -5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.080 8.272 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.922 8.094 -3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.134 8.867 -4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.360 7.327 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.208 7.499 -5.417 1.00 0.00 H new ATOM 546 N ARG A 37 -5.469 2.822 -7.916 1.00 0.00 N ATOM 547 CA ARG A 37 -5.446 1.640 -8.769 1.00 0.00 C ATOM 548 C ARG A 37 -6.174 1.904 -10.084 1.00 0.00 C ATOM 549 O ARG A 37 -5.575 1.852 -11.158 1.00 0.00 O ATOM 550 CB ARG A 37 -6.086 0.452 -8.048 1.00 0.00 C ATOM 551 CG ARG A 37 -6.179 -0.801 -8.903 1.00 0.00 C ATOM 552 CD ARG A 37 -6.762 -1.967 -8.121 1.00 0.00 C ATOM 553 NE ARG A 37 -7.243 -3.030 -8.999 1.00 0.00 N ATOM 554 CZ ARG A 37 -8.128 -3.947 -8.627 1.00 0.00 C ATOM 555 NH1 ARG A 37 -8.627 -3.932 -7.398 1.00 0.00 N ATOM 556 NH2 ARG A 37 -8.517 -4.883 -9.484 1.00 0.00 N ATOM 0 H ARG A 37 -6.317 2.924 -7.359 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.406 1.403 -8.991 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.508 0.228 -7.151 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.087 0.733 -7.720 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.799 -0.601 -9.777 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.188 -1.067 -9.270 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.003 -2.368 -7.449 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.583 -1.611 -7.499 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.879 -3.070 -9.951 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.331 -3.215 -6.736 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.307 -4.638 -7.115 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.136 -4.898 -10.430 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.197 -5.587 -9.197 1.00 0.00 H new ATOM 570 N TYR A 38 -7.469 2.186 -9.990 1.00 0.00 N ATOM 571 CA TYR A 38 -8.280 2.455 -11.172 1.00 0.00 C ATOM 572 C TYR A 38 -7.996 3.849 -11.722 1.00 0.00 C ATOM 573 O TYR A 38 -7.446 3.998 -12.814 1.00 0.00 O ATOM 574 CB TYR A 38 -9.766 2.319 -10.837 1.00 0.00 C ATOM 575 CG TYR A 38 -10.246 0.886 -10.779 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.745 0.004 -9.830 1.00 0.00 C ATOM 577 CD2 TYR A 38 -11.199 0.415 -11.674 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.179 -1.307 -9.774 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.640 -0.893 -11.624 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.127 -1.750 -10.672 1.00 0.00 C ATOM 581 OH TYR A 38 -11.563 -3.054 -10.620 1.00 0.00 O ATOM 0 H TYR A 38 -7.979 2.234 -9.108 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.018 1.723 -11.936 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.958 2.797 -9.876 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.349 2.858 -11.584 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.004 0.348 -9.124 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.602 1.083 -12.421 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.778 -1.981 -9.031 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.382 -1.243 -12.326 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.232 -3.204 -11.321 1.00 0.00 H new ATOM 591 N HIS A 39 -8.374 4.868 -10.957 1.00 0.00 N ATOM 592 CA HIS A 39 -8.159 6.252 -11.365 1.00 0.00 C ATOM 593 C HIS A 39 -6.693 6.495 -11.710 1.00 0.00 C ATOM 594 O HIS A 39 -6.361 7.449 -12.414 1.00 0.00 O ATOM 595 CB HIS A 39 -8.600 7.208 -10.257 1.00 0.00 C ATOM 596 CG HIS A 39 -10.053 7.093 -9.910 1.00 0.00 C ATOM 597 ND1 HIS A 39 -11.059 7.174 -10.849 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.666 6.900 -8.719 1.00 0.00 C ATOM 599 CE1 HIS A 39 -12.229 7.038 -10.250 1.00 0.00 C ATOM 600 NE2 HIS A 39 -12.018 6.870 -8.957 1.00 0.00 N ATOM 0 H HIS A 39 -8.831 4.762 -10.051 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.759 6.439 -12.255 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -8.005 7.015 -9.364 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.389 8.232 -10.566 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.182 6.790 -7.760 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -13.194 7.060 -10.735 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.742 6.739 -8.250 1.00 0.00 H new ATOM 608 N ASP A 40 -5.821 5.628 -11.208 1.00 0.00 N ATOM 609 CA ASP A 40 -4.390 5.749 -11.463 1.00 0.00 C ATOM 610 C ASP A 40 -3.782 4.392 -11.803 1.00 0.00 C ATOM 611 O ASP A 40 -3.780 3.464 -10.994 1.00 0.00 O ATOM 612 CB ASP A 40 -3.682 6.347 -10.246 1.00 0.00 C ATOM 613 CG ASP A 40 -4.228 7.711 -9.872 1.00 0.00 C ATOM 614 OD1 ASP A 40 -4.404 8.549 -10.780 1.00 0.00 O ATOM 615 OD2 ASP A 40 -4.478 7.941 -8.670 1.00 0.00 O ATOM 0 H ASP A 40 -6.080 4.834 -10.622 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.253 6.413 -12.316 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.789 5.671 -9.398 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.615 6.430 -10.454 1.00 0.00 H new ATOM 620 N PRO A 41 -3.254 4.271 -13.030 1.00 0.00 N ATOM 621 CA PRO A 41 -2.634 3.030 -13.507 1.00 0.00 C ATOM 622 C PRO A 41 -1.314 2.735 -12.803 1.00 0.00 C ATOM 623 O PRO A 41 -0.643 1.751 -13.110 1.00 0.00 O ATOM 624 CB PRO A 41 -2.398 3.301 -14.995 1.00 0.00 C ATOM 625 CG PRO A 41 -2.300 4.783 -15.100 1.00 0.00 C ATOM 626 CD PRO A 41 -3.222 5.335 -14.047 1.00 0.00 C ATOM 0 HA PRO A 41 -3.261 2.160 -13.313 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.486 2.818 -15.345 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.216 2.915 -15.602 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.276 5.119 -14.937 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.593 5.124 -16.093 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.847 6.272 -13.636 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.215 5.537 -14.448 1.00 0.00 H new ATOM 634 N ASN A 42 -0.948 3.594 -11.857 1.00 0.00 N ATOM 635 CA ASN A 42 0.293 3.424 -11.110 1.00 0.00 C ATOM 636 C ASN A 42 0.207 2.218 -10.180 1.00 0.00 C ATOM 637 O ASN A 42 0.945 1.245 -10.338 1.00 0.00 O ATOM 638 CB ASN A 42 0.602 4.686 -10.301 1.00 0.00 C ATOM 639 CG ASN A 42 0.588 5.939 -11.156 1.00 0.00 C ATOM 640 OD1 ASN A 42 -0.461 6.545 -11.370 1.00 0.00 O ATOM 641 ND2 ASN A 42 1.757 6.332 -11.648 1.00 0.00 N ATOM 0 H ASN A 42 -1.493 4.414 -11.590 1.00 0.00 H new ATOM 0 HA ASN A 42 1.098 3.252 -11.824 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.129 4.788 -9.499 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.579 4.582 -9.830 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.810 7.168 -12.230 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.602 5.798 -11.444 1.00 0.00 H new ATOM 708 N ALA A 47 -1.396 -10.115 -8.226 1.00 0.00 N ATOM 709 CA ALA A 47 -2.275 -11.271 -8.351 1.00 0.00 C ATOM 710 C ALA A 47 -1.501 -12.501 -8.815 1.00 0.00 C ATOM 711 O ALA A 47 -1.103 -12.595 -9.977 1.00 0.00 O ATOM 712 CB ALA A 47 -3.413 -10.967 -9.314 1.00 0.00 C ATOM 0 HA ALA A 47 -2.694 -11.487 -7.368 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.062 -11.839 -9.398 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.989 -10.121 -8.940 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.004 -10.723 -10.295 1.00 0.00 H new ATOM 718 N PHE A 48 -1.290 -13.441 -7.900 1.00 0.00 N ATOM 719 CA PHE A 48 -0.561 -14.664 -8.215 1.00 0.00 C ATOM 720 C PHE A 48 -1.339 -15.894 -7.755 1.00 0.00 C ATOM 721 O PHE A 48 -1.300 -16.264 -6.582 1.00 0.00 O ATOM 722 CB PHE A 48 0.820 -14.645 -7.558 1.00 0.00 C ATOM 723 CG PHE A 48 1.702 -13.532 -8.048 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.624 -12.269 -7.485 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.610 -13.750 -9.072 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.433 -11.243 -7.935 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.422 -12.729 -9.526 1.00 0.00 C ATOM 728 CZ PHE A 48 3.335 -11.474 -8.956 1.00 0.00 C ATOM 0 H PHE A 48 -1.613 -13.379 -6.935 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.439 -14.716 -9.297 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.699 -14.553 -6.479 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.315 -15.598 -7.743 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.923 -12.084 -6.685 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.684 -14.730 -9.520 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.360 -10.262 -7.489 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.124 -12.912 -10.326 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.971 -10.675 -9.308 1.00 0.00 H new ATOM 738 N VAL A 49 -2.045 -16.524 -8.689 1.00 0.00 N ATOM 739 CA VAL A 49 -2.832 -17.712 -8.380 1.00 0.00 C ATOM 740 C VAL A 49 -2.125 -18.977 -8.854 1.00 0.00 C ATOM 741 O VAL A 49 -1.541 -19.006 -9.937 1.00 0.00 O ATOM 742 CB VAL A 49 -4.228 -17.644 -9.027 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.115 -17.656 -10.544 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.097 -18.794 -8.540 1.00 0.00 C ATOM 0 H VAL A 49 -2.088 -16.232 -9.665 1.00 0.00 H new ATOM 0 HA VAL A 49 -2.944 -17.746 -7.296 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.702 -16.709 -8.729 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.111 -17.607 -10.983 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.531 -16.796 -10.872 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.621 -18.573 -10.865 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.080 -18.731 -9.007 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.629 -19.742 -8.806 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.206 -18.735 -7.457 1.00 0.00 H new ATOM 754 N CYS A 50 -2.183 -20.022 -8.035 1.00 0.00 N ATOM 755 CA CYS A 50 -1.549 -21.291 -8.369 1.00 0.00 C ATOM 756 C CYS A 50 -2.107 -21.852 -9.674 1.00 0.00 C ATOM 757 O CYS A 50 -3.211 -21.501 -10.090 1.00 0.00 O ATOM 758 CB CYS A 50 -1.755 -22.301 -7.238 1.00 0.00 C ATOM 759 SG CYS A 50 -0.795 -23.838 -7.429 1.00 0.00 S ATOM 0 H CYS A 50 -2.663 -20.014 -7.135 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.482 -21.112 -8.498 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.484 -21.831 -6.292 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.814 -22.552 -7.178 1.00 0.00 H new ATOM 0 HG CYS A 50 0.269 -23.781 -6.684 1.00 0.00 H new ATOM 764 N SER A 51 -1.336 -22.725 -10.314 1.00 0.00 N ATOM 765 CA SER A 51 -1.751 -23.331 -11.574 1.00 0.00 C ATOM 766 C SER A 51 -2.146 -24.791 -11.369 1.00 0.00 C ATOM 767 O SER A 51 -2.910 -25.355 -12.152 1.00 0.00 O ATOM 768 CB SER A 51 -0.626 -23.235 -12.606 1.00 0.00 C ATOM 769 OG SER A 51 -0.226 -21.890 -12.801 1.00 0.00 O ATOM 0 H SER A 51 -0.421 -23.029 -9.981 1.00 0.00 H new ATOM 0 HA SER A 51 -2.619 -22.785 -11.943 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.227 -23.827 -12.275 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.960 -23.659 -13.553 1.00 0.00 H new ATOM 0 HG SER A 51 0.495 -21.856 -13.464 1.00 0.00 H new ATOM 775 N LYS A 52 -1.618 -25.397 -10.312 1.00 0.00 N ATOM 776 CA LYS A 52 -1.914 -26.791 -10.001 1.00 0.00 C ATOM 777 C LYS A 52 -3.311 -26.930 -9.405 1.00 0.00 C ATOM 778 O LYS A 52 -4.105 -27.763 -9.844 1.00 0.00 O ATOM 779 CB LYS A 52 -0.875 -27.350 -9.027 1.00 0.00 C ATOM 780 CG LYS A 52 0.491 -27.570 -9.655 1.00 0.00 C ATOM 781 CD LYS A 52 1.532 -27.939 -8.612 1.00 0.00 C ATOM 782 CE LYS A 52 1.583 -29.441 -8.382 1.00 0.00 C ATOM 783 NZ LYS A 52 2.942 -29.893 -7.971 1.00 0.00 N ATOM 0 H LYS A 52 -0.982 -24.945 -9.655 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.875 -27.360 -10.930 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.773 -26.665 -8.185 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.238 -28.296 -8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.426 -28.362 -10.401 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.802 -26.665 -10.177 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.512 -27.586 -8.934 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.303 -27.434 -7.674 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.861 -29.715 -7.613 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.289 -29.959 -9.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.158 -30.802 -8.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.646 -29.184 -8.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.972 -30.009 -6.938 1.00 0.00 H new ATOM 797 N CYS A 53 -3.607 -26.109 -8.403 1.00 0.00 N ATOM 798 CA CYS A 53 -4.908 -26.139 -7.747 1.00 0.00 C ATOM 799 C CYS A 53 -5.763 -24.951 -8.179 1.00 0.00 C ATOM 800 O CYS A 53 -6.937 -25.105 -8.511 1.00 0.00 O ATOM 801 CB CYS A 53 -4.737 -26.133 -6.227 1.00 0.00 C ATOM 802 SG CYS A 53 -3.997 -24.604 -5.568 1.00 0.00 S ATOM 0 H CYS A 53 -2.962 -25.414 -8.027 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.416 -27.056 -8.045 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.711 -26.282 -5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.113 -26.979 -5.939 1.00 0.00 H new ATOM 0 HG CYS A 53 -2.826 -24.423 -6.103 1.00 0.00 H new ATOM 807 N GLY A 54 -5.163 -23.764 -8.171 1.00 0.00 N ATOM 808 CA GLY A 54 -5.883 -22.566 -8.563 1.00 0.00 C ATOM 809 C GLY A 54 -6.211 -21.674 -7.383 1.00 0.00 C ATOM 810 O GLY A 54 -7.251 -21.016 -7.361 1.00 0.00 O ATOM 0 H GLY A 54 -4.192 -23.611 -7.900 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.286 -22.006 -9.283 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.807 -22.850 -9.068 1.00 0.00 H new ATOM 814 N LYS A 55 -5.321 -21.650 -6.396 1.00 0.00 N ATOM 815 CA LYS A 55 -5.520 -20.833 -5.205 1.00 0.00 C ATOM 816 C LYS A 55 -4.887 -19.456 -5.379 1.00 0.00 C ATOM 817 O LYS A 55 -3.794 -19.328 -5.933 1.00 0.00 O ATOM 818 CB LYS A 55 -4.924 -21.528 -3.979 1.00 0.00 C ATOM 819 CG LYS A 55 -5.669 -21.230 -2.689 1.00 0.00 C ATOM 820 CD LYS A 55 -5.070 -21.983 -1.513 1.00 0.00 C ATOM 821 CE LYS A 55 -5.462 -21.348 -0.187 1.00 0.00 C ATOM 822 NZ LYS A 55 -6.935 -21.387 0.032 1.00 0.00 N ATOM 0 H LYS A 55 -4.454 -22.188 -6.398 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.592 -20.705 -5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.922 -22.605 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.884 -21.221 -3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.639 -20.159 -2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.718 -21.504 -2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.405 -23.020 -1.534 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.984 -21.997 -1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.960 -21.869 0.628 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.118 -20.314 -0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.157 -20.991 0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.410 -20.826 -0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.267 -22.371 -0.015 1.00 0.00 H new ATOM 836 N THR A 56 -5.580 -18.426 -4.902 1.00 0.00 N ATOM 837 CA THR A 56 -5.086 -17.059 -5.005 1.00 0.00 C ATOM 838 C THR A 56 -4.106 -16.743 -3.882 1.00 0.00 C ATOM 839 O THR A 56 -4.377 -17.016 -2.712 1.00 0.00 O ATOM 840 CB THR A 56 -6.241 -16.040 -4.965 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.126 -16.344 -3.881 1.00 0.00 O ATOM 842 CG2 THR A 56 -7.015 -16.048 -6.275 1.00 0.00 C ATOM 0 H THR A 56 -6.485 -18.513 -4.440 1.00 0.00 H new ATOM 0 HA THR A 56 -4.574 -16.979 -5.964 1.00 0.00 H new ATOM 0 HB THR A 56 -5.815 -15.047 -4.818 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.856 -15.691 -3.862 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.825 -15.321 -6.223 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.346 -15.788 -7.095 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.429 -17.041 -6.447 1.00 0.00 H new ATOM 850 N PHE A 57 -2.965 -16.165 -4.244 1.00 0.00 N ATOM 851 CA PHE A 57 -1.943 -15.811 -3.265 1.00 0.00 C ATOM 852 C PHE A 57 -1.646 -14.315 -3.305 1.00 0.00 C ATOM 853 O PHE A 57 -2.220 -13.577 -4.107 1.00 0.00 O ATOM 854 CB PHE A 57 -0.661 -16.605 -3.526 1.00 0.00 C ATOM 855 CG PHE A 57 -0.788 -18.068 -3.213 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.400 -18.931 -4.108 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.295 -18.581 -2.024 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.518 -20.279 -3.823 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.409 -19.928 -1.735 1.00 0.00 C ATOM 860 CZ PHE A 57 -1.022 -20.777 -2.635 1.00 0.00 C ATOM 0 H PHE A 57 -2.725 -15.932 -5.208 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.322 -16.061 -2.274 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.378 -16.489 -4.572 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.147 -16.182 -2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.789 -18.546 -5.039 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.184 -17.921 -1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.997 -20.941 -4.529 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.019 -20.316 -0.806 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.113 -21.829 -2.410 1.00 0.00 H new ATOM 870 N THR A 58 -0.744 -13.873 -2.434 1.00 0.00 N ATOM 871 CA THR A 58 -0.371 -12.466 -2.368 1.00 0.00 C ATOM 872 C THR A 58 1.090 -12.266 -2.751 1.00 0.00 C ATOM 873 O THR A 58 1.443 -11.279 -3.397 1.00 0.00 O ATOM 874 CB THR A 58 -0.604 -11.889 -0.959 1.00 0.00 C ATOM 875 OG1 THR A 58 -1.986 -12.010 -0.602 1.00 0.00 O ATOM 876 CG2 THR A 58 -0.185 -10.428 -0.896 1.00 0.00 C ATOM 0 H THR A 58 -0.258 -14.470 -1.764 1.00 0.00 H new ATOM 0 HA THR A 58 -1.006 -11.937 -3.079 1.00 0.00 H new ATOM 0 HB THR A 58 0.004 -12.456 -0.254 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.125 -11.642 0.296 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.359 -10.043 0.109 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.874 -10.342 -1.139 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.770 -9.851 -1.612 1.00 0.00 H new ATOM 884 N ARG A 59 1.937 -13.209 -2.350 1.00 0.00 N ATOM 885 CA ARG A 59 3.361 -13.135 -2.652 1.00 0.00 C ATOM 886 C ARG A 59 3.760 -14.208 -3.661 1.00 0.00 C ATOM 887 O ARG A 59 3.422 -15.382 -3.500 1.00 0.00 O ATOM 888 CB ARG A 59 4.184 -13.293 -1.372 1.00 0.00 C ATOM 889 CG ARG A 59 5.582 -12.704 -1.470 1.00 0.00 C ATOM 890 CD ARG A 59 6.237 -12.592 -0.102 1.00 0.00 C ATOM 891 NE ARG A 59 7.640 -12.197 -0.197 1.00 0.00 N ATOM 892 CZ ARG A 59 8.455 -12.125 0.849 1.00 0.00 C ATOM 893 NH1 ARG A 59 8.010 -12.419 2.062 1.00 0.00 N ATOM 894 NH2 ARG A 59 9.719 -11.758 0.681 1.00 0.00 N ATOM 0 H ARG A 59 1.661 -14.033 -1.815 1.00 0.00 H new ATOM 0 HA ARG A 59 3.564 -12.157 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.654 -12.815 -0.548 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.262 -14.353 -1.128 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.196 -13.328 -2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.531 -11.718 -1.932 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.695 -11.863 0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.164 -13.549 0.414 1.00 0.00 H new ATOM 0 HE ARG A 59 8.014 -11.964 -1.117 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.039 -12.702 2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.639 -12.363 2.863 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.065 -11.531 -0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.345 -11.703 1.484 1.00 0.00 H new ATOM 908 N ARG A 60 4.478 -13.798 -4.701 1.00 0.00 N ATOM 909 CA ARG A 60 4.921 -14.724 -5.737 1.00 0.00 C ATOM 910 C ARG A 60 5.755 -15.852 -5.137 1.00 0.00 C ATOM 911 O ARG A 60 5.398 -17.025 -5.243 1.00 0.00 O ATOM 912 CB ARG A 60 5.734 -13.983 -6.799 1.00 0.00 C ATOM 913 CG ARG A 60 6.370 -14.901 -7.830 1.00 0.00 C ATOM 914 CD ARG A 60 6.651 -14.167 -9.132 1.00 0.00 C ATOM 915 NE ARG A 60 7.843 -13.328 -9.041 1.00 0.00 N ATOM 916 CZ ARG A 60 9.076 -13.779 -9.242 1.00 0.00 C ATOM 917 NH1 ARG A 60 9.279 -15.054 -9.545 1.00 0.00 N ATOM 918 NH2 ARG A 60 10.110 -12.953 -9.142 1.00 0.00 N ATOM 0 H ARG A 60 4.766 -12.831 -4.849 1.00 0.00 H new ATOM 0 HA ARG A 60 4.037 -15.158 -6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.085 -13.271 -7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.517 -13.405 -6.308 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.300 -15.308 -7.432 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.709 -15.746 -8.023 1.00 0.00 H new ATOM 0 HD2 ARG A 60 6.778 -14.891 -9.936 1.00 0.00 H new ATOM 0 HD3 ARG A 60 5.792 -13.549 -9.393 1.00 0.00 H new ATOM 0 HE ARG A 60 7.722 -12.342 -8.810 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.487 -15.692 -9.624 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.227 -15.397 -9.699 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.958 -11.971 -8.911 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.057 -13.300 -9.296 1.00 0.00 H new ATOM 932 N ASN A 61 6.868 -15.488 -4.508 1.00 0.00 N ATOM 933 CA ASN A 61 7.754 -16.470 -3.893 1.00 0.00 C ATOM 934 C ASN A 61 6.955 -17.510 -3.113 1.00 0.00 C ATOM 935 O ASN A 61 7.197 -18.712 -3.230 1.00 0.00 O ATOM 936 CB ASN A 61 8.752 -15.775 -2.964 1.00 0.00 C ATOM 937 CG ASN A 61 9.599 -14.748 -3.690 1.00 0.00 C ATOM 938 OD1 ASN A 61 10.619 -15.083 -4.293 1.00 0.00 O ATOM 939 ND2 ASN A 61 9.179 -13.490 -3.636 1.00 0.00 N ATOM 0 H ASN A 61 7.178 -14.521 -4.411 1.00 0.00 H new ATOM 0 HA ASN A 61 8.300 -16.978 -4.687 1.00 0.00 H new ATOM 0 HB2 ASN A 61 8.211 -15.288 -2.153 1.00 0.00 H new ATOM 0 HB3 ASN A 61 9.402 -16.522 -2.509 1.00 0.00 H new ATOM 0 HD21 ASN A 61 9.708 -12.755 -4.106 1.00 0.00 H new ATOM 0 HD22 ASN A 61 8.328 -13.258 -3.124 1.00 0.00 H new ATOM 946 N THR A 62 6.000 -17.039 -2.316 1.00 0.00 N ATOM 947 CA THR A 62 5.166 -17.927 -1.516 1.00 0.00 C ATOM 948 C THR A 62 4.397 -18.903 -2.399 1.00 0.00 C ATOM 949 O THR A 62 4.312 -20.093 -2.098 1.00 0.00 O ATOM 950 CB THR A 62 4.165 -17.133 -0.655 1.00 0.00 C ATOM 951 OG1 THR A 62 4.857 -16.136 0.106 1.00 0.00 O ATOM 952 CG2 THR A 62 3.406 -18.059 0.284 1.00 0.00 C ATOM 0 H THR A 62 5.785 -16.048 -2.208 1.00 0.00 H new ATOM 0 HA THR A 62 5.836 -18.484 -0.861 1.00 0.00 H new ATOM 0 HB THR A 62 3.449 -16.650 -1.320 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.206 -15.563 0.563 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.705 -17.476 0.882 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.858 -18.799 -0.299 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.111 -18.566 0.943 1.00 0.00 H new ATOM 960 N MET A 63 3.839 -18.391 -3.491 1.00 0.00 N ATOM 961 CA MET A 63 3.078 -19.219 -4.420 1.00 0.00 C ATOM 962 C MET A 63 3.990 -20.209 -5.138 1.00 0.00 C ATOM 963 O MET A 63 3.770 -21.419 -5.088 1.00 0.00 O ATOM 964 CB MET A 63 2.352 -18.342 -5.442 1.00 0.00 C ATOM 965 CG MET A 63 1.284 -19.084 -6.230 1.00 0.00 C ATOM 966 SD MET A 63 1.932 -19.848 -7.728 1.00 0.00 S ATOM 967 CE MET A 63 1.906 -18.457 -8.857 1.00 0.00 C ATOM 0 H MET A 63 3.899 -17.407 -3.754 1.00 0.00 H new ATOM 0 HA MET A 63 2.341 -19.781 -3.847 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.891 -17.501 -4.924 1.00 0.00 H new ATOM 0 HB3 MET A 63 3.082 -17.927 -6.137 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.840 -19.853 -5.598 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.487 -18.390 -6.496 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.280 -18.772 -9.831 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.884 -18.092 -8.961 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.538 -17.660 -8.466 1.00 0.00 H new ATOM 977 N ALA A 64 5.013 -19.687 -5.806 1.00 0.00 N ATOM 978 CA ALA A 64 5.959 -20.525 -6.533 1.00 0.00 C ATOM 979 C ALA A 64 6.331 -21.762 -5.723 1.00 0.00 C ATOM 980 O ALA A 64 6.233 -22.888 -6.211 1.00 0.00 O ATOM 981 CB ALA A 64 7.206 -19.729 -6.887 1.00 0.00 C ATOM 0 H ALA A 64 5.208 -18.687 -5.859 1.00 0.00 H new ATOM 0 HA ALA A 64 5.480 -20.856 -7.454 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.903 -20.367 -7.429 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.930 -18.880 -7.512 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.679 -19.369 -5.974 1.00 0.00 H new ATOM 987 N ARG A 65 6.758 -21.546 -4.483 1.00 0.00 N ATOM 988 CA ARG A 65 7.147 -22.643 -3.606 1.00 0.00 C ATOM 989 C ARG A 65 5.951 -23.535 -3.288 1.00 0.00 C ATOM 990 O ARG A 65 6.038 -24.761 -3.368 1.00 0.00 O ATOM 991 CB ARG A 65 7.750 -22.100 -2.310 1.00 0.00 C ATOM 992 CG ARG A 65 9.005 -21.269 -2.523 1.00 0.00 C ATOM 993 CD ARG A 65 9.486 -20.643 -1.224 1.00 0.00 C ATOM 994 NE ARG A 65 10.533 -19.649 -1.450 1.00 0.00 N ATOM 995 CZ ARG A 65 11.829 -19.938 -1.466 1.00 0.00 C ATOM 996 NH1 ARG A 65 12.237 -21.185 -1.271 1.00 0.00 N ATOM 997 NH2 ARG A 65 12.721 -18.979 -1.678 1.00 0.00 N ATOM 0 H ARG A 65 6.843 -20.620 -4.063 1.00 0.00 H new ATOM 0 HA ARG A 65 7.897 -23.240 -4.125 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.004 -21.491 -1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.985 -22.936 -1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.793 -21.898 -2.939 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.804 -20.485 -3.253 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.645 -20.174 -0.714 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.864 -21.424 -0.563 1.00 0.00 H new ATOM 0 HE ARG A 65 10.253 -18.680 -1.604 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.555 -21.925 -1.108 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.233 -21.404 -1.284 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.411 -18.019 -1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.716 -19.202 -1.690 1.00 0.00 H new ATOM 1011 N HIS A 66 4.833 -22.912 -2.928 1.00 0.00 N ATOM 1012 CA HIS A 66 3.619 -23.649 -2.598 1.00 0.00 C ATOM 1013 C HIS A 66 3.332 -24.720 -3.646 1.00 0.00 C ATOM 1014 O HIS A 66 2.996 -25.855 -3.311 1.00 0.00 O ATOM 1015 CB HIS A 66 2.430 -22.693 -2.490 1.00 0.00 C ATOM 1016 CG HIS A 66 1.120 -23.322 -2.851 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.381 -24.081 -1.968 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.416 -23.301 -4.007 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.719 -24.501 -2.565 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.722 -24.041 -3.804 1.00 0.00 N ATOM 0 H HIS A 66 4.743 -21.898 -2.858 1.00 0.00 H new ATOM 0 HA HIS A 66 3.771 -24.138 -1.636 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.372 -22.313 -1.470 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.603 -21.836 -3.141 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.697 -22.796 -4.919 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.486 -25.116 -2.117 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.452 -24.209 -4.497 1.00 0.00 H new ATOM 1028 N ALA A 67 3.465 -24.349 -4.915 1.00 0.00 N ATOM 1029 CA ALA A 67 3.221 -25.278 -6.012 1.00 0.00 C ATOM 1030 C ALA A 67 3.936 -26.604 -5.777 1.00 0.00 C ATOM 1031 O ALA A 67 3.367 -27.674 -5.993 1.00 0.00 O ATOM 1032 CB ALA A 67 3.663 -24.664 -7.332 1.00 0.00 C ATOM 0 H ALA A 67 3.740 -23.412 -5.209 1.00 0.00 H new ATOM 0 HA ALA A 67 2.150 -25.476 -6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.475 -25.369 -8.142 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.103 -23.746 -7.512 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.728 -24.437 -7.289 1.00 0.00 H new ATOM 1038 N ASP A 68 5.186 -26.526 -5.335 1.00 0.00 N ATOM 1039 CA ASP A 68 5.980 -27.721 -5.070 1.00 0.00 C ATOM 1040 C ASP A 68 5.209 -28.703 -4.193 1.00 0.00 C ATOM 1041 O ASP A 68 4.981 -29.848 -4.579 1.00 0.00 O ATOM 1042 CB ASP A 68 7.300 -27.344 -4.396 1.00 0.00 C ATOM 1043 CG ASP A 68 8.087 -28.558 -3.945 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.373 -29.429 -4.793 1.00 0.00 O ATOM 1045 OD2 ASP A 68 8.419 -28.637 -2.744 1.00 0.00 O ATOM 0 H ASP A 68 5.672 -25.648 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 68 6.193 -28.204 -6.024 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.905 -26.760 -5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.096 -26.707 -3.536 1.00 0.00 H new ATOM 1050 N ASN A 69 4.810 -28.245 -3.011 1.00 0.00 N ATOM 1051 CA ASN A 69 4.065 -29.083 -2.078 1.00 0.00 C ATOM 1052 C ASN A 69 2.635 -29.298 -2.563 1.00 0.00 C ATOM 1053 O ASN A 69 1.900 -30.122 -2.017 1.00 0.00 O ATOM 1054 CB ASN A 69 4.054 -28.448 -0.686 1.00 0.00 C ATOM 1055 CG ASN A 69 5.452 -28.210 -0.148 1.00 0.00 C ATOM 1056 OD1 ASN A 69 6.388 -28.940 -0.476 1.00 0.00 O ATOM 1057 ND2 ASN A 69 5.600 -27.185 0.683 1.00 0.00 N ATOM 0 H ASN A 69 4.990 -27.298 -2.676 1.00 0.00 H new ATOM 0 HA ASN A 69 4.561 -30.052 -2.023 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.517 -27.500 -0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 69 3.508 -29.095 0.001 1.00 0.00 H new ATOM 0 HD21 ASN A 69 6.517 -26.976 1.077 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.796 -26.606 0.927 1.00 0.00 H new ATOM 1064 N CYS A 70 2.246 -28.552 -3.591 1.00 0.00 N ATOM 1065 CA CYS A 70 0.904 -28.660 -4.151 1.00 0.00 C ATOM 1066 C CYS A 70 0.807 -29.844 -5.109 1.00 0.00 C ATOM 1067 O CYS A 70 1.809 -30.280 -5.676 1.00 0.00 O ATOM 1068 CB CYS A 70 0.527 -27.368 -4.879 1.00 0.00 C ATOM 1069 SG CYS A 70 -1.133 -27.395 -5.628 1.00 0.00 S ATOM 0 H CYS A 70 2.842 -27.865 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 70 0.207 -28.823 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.583 -26.537 -4.175 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.263 -27.175 -5.659 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.387 -26.238 -6.163 1.00 0.00 H new ATOM 1074 N ALA A 71 -0.405 -30.359 -5.284 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.633 -31.490 -6.175 1.00 0.00 C ATOM 1076 C ALA A 71 -1.762 -31.196 -7.157 1.00 0.00 C ATOM 1077 O ALA A 71 -1.697 -31.579 -8.324 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.945 -32.742 -5.368 1.00 0.00 C ATOM 0 H ALA A 71 -1.244 -30.011 -4.821 1.00 0.00 H new ATOM 0 HA ALA A 71 0.278 -31.659 -6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -1.113 -33.579 -6.046 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.106 -32.970 -4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.840 -32.575 -4.769 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.797 -30.514 -6.676 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.926 -30.182 -7.525 1.00 0.00 C ATOM 1086 C GLY A 72 -5.203 -29.970 -6.736 1.00 0.00 C ATOM 1087 O GLY A 72 -5.202 -29.959 -5.505 1.00 0.00 O ATOM 0 H GLY A 72 -2.874 -30.186 -5.713 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -3.698 -29.279 -8.091 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -4.079 -30.982 -8.250 1.00 0.00 H new ATOM 1091 N PRO A 73 -6.323 -29.796 -7.451 1.00 0.00 N ATOM 1092 CA PRO A 73 -7.633 -29.579 -6.831 1.00 0.00 C ATOM 1093 C PRO A 73 -8.158 -30.829 -6.132 1.00 0.00 C ATOM 1094 O PRO A 73 -8.657 -31.750 -6.778 1.00 0.00 O ATOM 1095 CB PRO A 73 -8.531 -29.212 -8.015 1.00 0.00 C ATOM 1096 CG PRO A 73 -7.876 -29.842 -9.196 1.00 0.00 C ATOM 1097 CD PRO A 73 -6.398 -29.797 -8.922 1.00 0.00 C ATOM 0 HA PRO A 73 -7.594 -28.814 -6.055 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -9.544 -29.590 -7.876 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -8.607 -28.131 -8.134 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -8.217 -30.869 -9.330 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -8.120 -29.303 -10.111 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -5.884 -30.658 -9.350 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.937 -28.906 -9.348 1.00 0.00 H new