USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 465 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 45 CYS SG : rot 161:sc= -2.11 USER MOD Set 1.2: A 48 CYS SG : rot -39:sc= 1.15 USER MOD Set 1.3: A 50 ASN : amide:sc= 0.0857 K(o=-4.6,f=-5.6) USER MOD Set 1.4: A 66 CYS SG : rot -133:sc= 0.453 USER MOD Set 1.5: A 69 HIS : no HD1:sc= -4.18! C(o=-4.6!,f=-5.7!) USER MOD Set 2.1: A 34 ASN :FLIP amide:sc= -2.46 F(o=-3.4,f=-2.5) USER MOD Set 2.2: A 57 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 18 CYS SG : rot 149:sc= -0.668 USER MOD Set 3.2: A 21 CYS SG : rot -52:sc= -2.06 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -1.4 K(o=-5.6,f=-7.8!) USER MOD Set 3.4: A 42 CYS SG : rot 179:sc= -1.51! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -133:sc= 1.23 (180deg=-0.303) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 36 GLN :FLIP amide:sc= -2.15! C(o=-2.7!,f=-2.2!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -57:sc= 0.972 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0546) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 85:sc= -1.86! USER MOD Single : A 61 HIS :FLIP no HD1:sc= -1.18 F(o=-2.3!,f=-1.2) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN : amide:sc= -1.78 K(o=-1.8,f=-2.5) USER MOD Single : A 72 GLN : amide:sc= -0.0326 X(o=-0.033,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.599 -4.219 -13.707 1.00 0.00 N ATOM 201 CA GLU A 16 -13.324 -4.088 -13.011 1.00 0.00 C ATOM 202 C GLU A 16 -13.521 -3.486 -11.623 1.00 0.00 C ATOM 203 O GLU A 16 -14.430 -2.685 -11.404 1.00 0.00 O ATOM 204 CB GLU A 16 -12.361 -3.221 -13.824 1.00 0.00 C ATOM 205 CG GLU A 16 -11.758 -3.937 -15.021 1.00 0.00 C ATOM 206 CD GLU A 16 -10.513 -3.250 -15.546 1.00 0.00 C ATOM 207 OE1 GLU A 16 -10.608 -2.069 -15.941 1.00 0.00 O ATOM 208 OE2 GLU A 16 -9.443 -3.894 -15.562 1.00 0.00 O ATOM 0 HA GLU A 16 -12.897 -5.084 -12.898 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.890 -2.333 -14.171 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.556 -2.879 -13.173 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.512 -4.961 -14.741 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.500 -3.994 -15.817 1.00 0.00 H new ATOM 215 N THR A 17 -12.661 -3.877 -10.687 1.00 0.00 N ATOM 216 CA THR A 17 -12.740 -3.378 -9.320 1.00 0.00 C ATOM 217 C THR A 17 -11.366 -2.968 -8.804 1.00 0.00 C ATOM 218 O THR A 17 -10.348 -3.539 -9.197 1.00 0.00 O ATOM 219 CB THR A 17 -13.339 -4.433 -8.371 1.00 0.00 C ATOM 220 OG1 THR A 17 -14.245 -5.278 -9.087 1.00 0.00 O ATOM 221 CG2 THR A 17 -14.066 -3.767 -7.212 1.00 0.00 C ATOM 0 H THR A 17 -11.902 -4.538 -10.851 1.00 0.00 H new ATOM 0 HA THR A 17 -13.393 -2.505 -9.339 1.00 0.00 H new ATOM 0 HB THR A 17 -12.523 -5.034 -7.970 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.620 -5.947 -8.477 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.481 -4.532 -6.555 1.00 0.00 H new ATOM 0 HG22 THR A 17 -13.366 -3.148 -6.651 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.873 -3.144 -7.598 1.00 0.00 H new ATOM 229 N CYS A 18 -11.342 -1.975 -7.921 1.00 0.00 N ATOM 230 CA CYS A 18 -10.092 -1.488 -7.350 1.00 0.00 C ATOM 231 C CYS A 18 -9.548 -2.469 -6.316 1.00 0.00 C ATOM 232 O CYS A 18 -10.260 -2.880 -5.399 1.00 0.00 O ATOM 233 CB CYS A 18 -10.302 -0.115 -6.707 1.00 0.00 C ATOM 234 SG CYS A 18 -8.762 0.694 -6.164 1.00 0.00 S ATOM 0 H CYS A 18 -12.175 -1.492 -7.585 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.364 -1.397 -8.156 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.809 0.535 -7.420 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.965 -0.225 -5.848 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.893 1.984 -6.258 1.00 0.00 H new ATOM 239 N VAL A 19 -8.281 -2.840 -6.470 1.00 0.00 N ATOM 240 CA VAL A 19 -7.640 -3.771 -5.549 1.00 0.00 C ATOM 241 C VAL A 19 -7.130 -3.051 -4.306 1.00 0.00 C ATOM 242 O VAL A 19 -6.314 -3.588 -3.557 1.00 0.00 O ATOM 243 CB VAL A 19 -6.466 -4.506 -6.221 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.965 -5.382 -7.361 1.00 0.00 C ATOM 245 CG2 VAL A 19 -5.429 -3.510 -6.719 1.00 0.00 C ATOM 0 H VAL A 19 -7.678 -2.510 -7.224 1.00 0.00 H new ATOM 0 HA VAL A 19 -8.397 -4.500 -5.258 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.992 -5.150 -5.480 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -6.121 -5.893 -7.823 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.667 -6.120 -6.973 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.465 -4.761 -8.105 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.606 -4.047 -7.191 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.888 -2.839 -7.445 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.049 -2.930 -5.878 1.00 0.00 H new ATOM 255 N GLU A 20 -7.617 -1.833 -4.092 1.00 0.00 N ATOM 256 CA GLU A 20 -7.209 -1.039 -2.939 1.00 0.00 C ATOM 257 C GLU A 20 -8.405 -0.726 -2.044 1.00 0.00 C ATOM 258 O GLU A 20 -8.402 -1.039 -0.853 1.00 0.00 O ATOM 259 CB GLU A 20 -6.546 0.261 -3.396 1.00 0.00 C ATOM 260 CG GLU A 20 -5.152 0.065 -3.969 1.00 0.00 C ATOM 261 CD GLU A 20 -4.089 -0.039 -2.893 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.115 -1.025 -2.127 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.230 0.864 -2.817 1.00 0.00 O ATOM 0 H GLU A 20 -8.294 -1.375 -4.702 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.490 -1.622 -2.364 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.176 0.735 -4.149 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.489 0.947 -2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.137 -0.839 -4.578 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.914 0.898 -4.630 1.00 0.00 H new ATOM 270 N CYS A 21 -9.426 -0.106 -2.626 1.00 0.00 N ATOM 271 CA CYS A 21 -10.629 0.251 -1.883 1.00 0.00 C ATOM 272 C CYS A 21 -11.768 -0.714 -2.196 1.00 0.00 C ATOM 273 O CYS A 21 -12.780 -0.742 -1.496 1.00 0.00 O ATOM 274 CB CYS A 21 -11.052 1.683 -2.216 1.00 0.00 C ATOM 275 SG CYS A 21 -11.386 1.968 -3.984 1.00 0.00 S ATOM 0 H CYS A 21 -9.444 0.160 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.403 0.184 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.947 1.928 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.268 2.367 -1.890 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.370 1.565 -4.688 1.00 0.00 H new ATOM 280 N GLN A 22 -11.595 -1.502 -3.252 1.00 0.00 N ATOM 281 CA GLN A 22 -12.609 -2.468 -3.658 1.00 0.00 C ATOM 282 C GLN A 22 -13.855 -1.762 -4.183 1.00 0.00 C ATOM 283 O GLN A 22 -14.971 -2.042 -3.747 1.00 0.00 O ATOM 284 CB GLN A 22 -12.980 -3.374 -2.482 1.00 0.00 C ATOM 285 CG GLN A 22 -11.780 -4.020 -1.809 1.00 0.00 C ATOM 286 CD GLN A 22 -11.265 -5.228 -2.567 1.00 0.00 C ATOM 287 OE1 GLN A 22 -11.910 -6.277 -2.597 1.00 0.00 O ATOM 288 NE2 GLN A 22 -10.098 -5.087 -3.184 1.00 0.00 N ATOM 0 H GLN A 22 -10.763 -1.491 -3.842 1.00 0.00 H new ATOM 0 HA GLN A 22 -12.193 -3.077 -4.461 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.529 -2.790 -1.744 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.653 -4.156 -2.835 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.980 -3.285 -1.718 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -12.054 -4.320 -0.798 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.598 -4.200 -3.132 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.702 -5.866 -3.710 1.00 0.00 H new ATOM 297 N LYS A 23 -13.656 -0.844 -5.123 1.00 0.00 N ATOM 298 CA LYS A 23 -14.762 -0.097 -5.710 1.00 0.00 C ATOM 299 C LYS A 23 -14.747 -0.208 -7.231 1.00 0.00 C ATOM 300 O LYS A 23 -13.708 -0.025 -7.867 1.00 0.00 O ATOM 301 CB LYS A 23 -14.689 1.374 -5.294 1.00 0.00 C ATOM 302 CG LYS A 23 -15.401 1.672 -3.986 1.00 0.00 C ATOM 303 CD LYS A 23 -14.669 1.063 -2.802 1.00 0.00 C ATOM 304 CE LYS A 23 -15.272 1.518 -1.481 1.00 0.00 C ATOM 305 NZ LYS A 23 -14.371 1.226 -0.331 1.00 0.00 N ATOM 0 H LYS A 23 -12.738 -0.599 -5.495 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.694 -0.526 -5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.643 1.666 -5.203 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.124 1.988 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.479 2.751 -3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.418 1.281 -4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.711 -0.024 -2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.617 1.345 -2.839 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.473 2.589 -1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.229 1.020 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.918 0.784 0.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.617 0.578 -0.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.948 2.112 0.012 1.00 0.00 H new ATOM 319 N THR A 24 -15.905 -0.506 -7.810 1.00 0.00 N ATOM 320 CA THR A 24 -16.025 -0.640 -9.257 1.00 0.00 C ATOM 321 C THR A 24 -15.259 0.464 -9.976 1.00 0.00 C ATOM 322 O THR A 24 -15.712 1.606 -10.042 1.00 0.00 O ATOM 323 CB THR A 24 -17.498 -0.603 -9.704 1.00 0.00 C ATOM 324 OG1 THR A 24 -18.235 -1.645 -9.054 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.610 -0.762 -11.213 1.00 0.00 C ATOM 0 H THR A 24 -16.774 -0.659 -7.299 1.00 0.00 H new ATOM 0 HA THR A 24 -15.597 -1.607 -9.522 1.00 0.00 H new ATOM 0 HB THR A 24 -17.914 0.365 -9.424 1.00 0.00 H new ATOM 0 HG1 THR A 24 -19.171 -1.613 -9.343 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.660 -0.733 -11.505 1.00 0.00 H new ATOM 0 HG22 THR A 24 -17.074 0.049 -11.705 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.177 -1.717 -11.511 1.00 0.00 H new ATOM 333 N VAL A 25 -14.095 0.115 -10.516 1.00 0.00 N ATOM 334 CA VAL A 25 -13.266 1.076 -11.233 1.00 0.00 C ATOM 335 C VAL A 25 -13.871 1.418 -12.591 1.00 0.00 C ATOM 336 O VAL A 25 -14.168 0.530 -13.391 1.00 0.00 O ATOM 337 CB VAL A 25 -11.837 0.541 -11.440 1.00 0.00 C ATOM 338 CG1 VAL A 25 -11.015 1.518 -12.268 1.00 0.00 C ATOM 339 CG2 VAL A 25 -11.170 0.273 -10.099 1.00 0.00 C ATOM 0 H VAL A 25 -13.705 -0.826 -10.470 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.223 1.976 -10.620 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.895 -0.401 -11.986 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.008 1.123 -12.404 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.485 1.655 -13.242 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.962 2.477 -11.752 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.161 -0.105 -10.264 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.122 1.198 -9.525 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.749 -0.467 -9.546 1.00 0.00 H new ATOM 349 N TYR A 26 -14.049 2.710 -12.845 1.00 0.00 N ATOM 350 CA TYR A 26 -14.620 3.169 -14.105 1.00 0.00 C ATOM 351 C TYR A 26 -13.552 3.239 -15.193 1.00 0.00 C ATOM 352 O TYR A 26 -12.352 3.264 -14.921 1.00 0.00 O ATOM 353 CB TYR A 26 -15.270 4.542 -13.924 1.00 0.00 C ATOM 354 CG TYR A 26 -16.724 4.474 -13.516 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.086 4.145 -12.216 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.736 4.737 -14.432 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.414 4.081 -11.839 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.066 4.677 -14.063 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.400 4.349 -12.766 1.00 0.00 C ATOM 360 OH TYR A 26 -20.723 4.286 -12.395 1.00 0.00 O ATOM 0 H TYR A 26 -13.806 3.457 -12.195 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.381 2.452 -14.413 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.715 5.101 -13.170 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.189 5.099 -14.857 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.317 3.936 -11.488 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.478 4.993 -15.449 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.679 3.823 -10.824 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -19.840 4.886 -14.787 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.289 4.503 -13.165 1.00 0.00 H new ATOM 370 N PRO A 27 -13.999 3.271 -16.457 1.00 0.00 N ATOM 371 CA PRO A 27 -13.100 3.340 -17.613 1.00 0.00 C ATOM 372 C PRO A 27 -12.398 4.690 -17.723 1.00 0.00 C ATOM 373 O PRO A 27 -11.671 4.945 -18.682 1.00 0.00 O ATOM 374 CB PRO A 27 -14.037 3.126 -18.805 1.00 0.00 C ATOM 375 CG PRO A 27 -15.372 3.576 -18.322 1.00 0.00 C ATOM 376 CD PRO A 27 -15.416 3.245 -16.856 1.00 0.00 C ATOM 0 HA PRO A 27 -12.296 2.607 -17.548 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.714 3.703 -19.671 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.058 2.080 -19.109 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.505 4.646 -18.485 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.173 3.069 -18.861 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.004 3.973 -16.297 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.866 2.268 -16.678 1.00 0.00 H new ATOM 384 N MET A 28 -12.622 5.549 -16.734 1.00 0.00 N ATOM 385 CA MET A 28 -12.009 6.872 -16.720 1.00 0.00 C ATOM 386 C MET A 28 -10.913 6.952 -15.662 1.00 0.00 C ATOM 387 O MET A 28 -9.966 7.727 -15.795 1.00 0.00 O ATOM 388 CB MET A 28 -13.067 7.945 -16.456 1.00 0.00 C ATOM 389 CG MET A 28 -12.530 9.162 -15.720 1.00 0.00 C ATOM 390 SD MET A 28 -13.465 10.661 -16.080 1.00 0.00 S ATOM 391 CE MET A 28 -13.791 11.262 -14.424 1.00 0.00 C ATOM 0 H MET A 28 -13.222 5.353 -15.933 1.00 0.00 H new ATOM 0 HA MET A 28 -11.560 7.047 -17.698 1.00 0.00 H new ATOM 0 HB2 MET A 28 -13.493 8.265 -17.407 1.00 0.00 H new ATOM 0 HB3 MET A 28 -13.878 7.508 -15.874 1.00 0.00 H new ATOM 0 HG2 MET A 28 -12.554 8.972 -14.647 1.00 0.00 H new ATOM 0 HG3 MET A 28 -11.486 9.315 -15.993 1.00 0.00 H new ATOM 0 HE1 MET A 28 -14.364 12.188 -14.479 1.00 0.00 H new ATOM 0 HE2 MET A 28 -14.361 10.515 -13.871 1.00 0.00 H new ATOM 0 HE3 MET A 28 -12.847 11.450 -13.913 1.00 0.00 H new ATOM 401 N GLU A 29 -11.049 6.148 -14.613 1.00 0.00 N ATOM 402 CA GLU A 29 -10.070 6.130 -13.532 1.00 0.00 C ATOM 403 C GLU A 29 -9.418 4.755 -13.412 1.00 0.00 C ATOM 404 O GLU A 29 -8.955 4.368 -12.339 1.00 0.00 O ATOM 405 CB GLU A 29 -10.733 6.510 -12.207 1.00 0.00 C ATOM 406 CG GLU A 29 -12.005 5.730 -11.917 1.00 0.00 C ATOM 407 CD GLU A 29 -12.752 6.261 -10.709 1.00 0.00 C ATOM 408 OE1 GLU A 29 -12.574 7.451 -10.376 1.00 0.00 O ATOM 409 OE2 GLU A 29 -13.515 5.484 -10.096 1.00 0.00 O ATOM 0 H GLU A 29 -11.827 5.501 -14.488 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.296 6.861 -13.765 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.024 6.347 -11.396 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.965 7.575 -12.219 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.658 5.769 -12.789 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.755 4.682 -11.753 1.00 0.00 H new ATOM 416 N ARG A 30 -9.387 4.022 -14.520 1.00 0.00 N ATOM 417 CA ARG A 30 -8.794 2.691 -14.539 1.00 0.00 C ATOM 418 C ARG A 30 -7.297 2.766 -14.825 1.00 0.00 C ATOM 419 O ARG A 30 -6.882 2.992 -15.963 1.00 0.00 O ATOM 420 CB ARG A 30 -9.481 1.818 -15.591 1.00 0.00 C ATOM 421 CG ARG A 30 -8.851 0.444 -15.749 1.00 0.00 C ATOM 422 CD ARG A 30 -9.079 -0.117 -17.144 1.00 0.00 C ATOM 423 NE ARG A 30 -8.582 -1.484 -17.272 1.00 0.00 N ATOM 424 CZ ARG A 30 -7.321 -1.784 -17.560 1.00 0.00 C ATOM 425 NH1 ARG A 30 -6.433 -0.817 -17.748 1.00 0.00 N ATOM 426 NH2 ARG A 30 -6.945 -3.052 -17.660 1.00 0.00 N ATOM 0 H ARG A 30 -9.766 4.328 -15.416 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.937 2.244 -13.555 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.531 1.698 -15.322 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.455 2.333 -16.551 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.781 0.509 -15.552 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.271 -0.237 -15.009 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.144 -0.096 -17.374 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.582 0.519 -17.876 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.240 -2.251 -17.132 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.718 0.159 -17.671 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.465 -1.050 -17.969 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.625 -3.798 -17.516 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.976 -3.281 -17.881 1.00 0.00 H new ATOM 440 N LEU A 31 -6.491 2.577 -13.786 1.00 0.00 N ATOM 441 CA LEU A 31 -5.040 2.624 -13.925 1.00 0.00 C ATOM 442 C LEU A 31 -4.426 1.247 -13.692 1.00 0.00 C ATOM 443 O LEU A 31 -4.433 0.733 -12.573 1.00 0.00 O ATOM 444 CB LEU A 31 -4.446 3.633 -12.940 1.00 0.00 C ATOM 445 CG LEU A 31 -2.920 3.720 -12.907 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.473 5.141 -12.598 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.351 2.746 -11.886 1.00 0.00 C ATOM 0 H LEU A 31 -6.818 2.390 -12.838 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.807 2.938 -14.942 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.841 4.620 -13.180 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.797 3.383 -11.939 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.539 3.447 -13.891 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.384 5.184 -12.579 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.849 5.816 -13.367 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.865 5.443 -11.627 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.264 2.822 -11.877 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.740 2.987 -10.897 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.641 1.730 -12.152 1.00 0.00 H new ATOM 459 N LEU A 32 -3.893 0.656 -14.756 1.00 0.00 N ATOM 460 CA LEU A 32 -3.272 -0.661 -14.668 1.00 0.00 C ATOM 461 C LEU A 32 -1.950 -0.591 -13.910 1.00 0.00 C ATOM 462 O LEU A 32 -1.088 0.231 -14.221 1.00 0.00 O ATOM 463 CB LEU A 32 -3.040 -1.232 -16.068 1.00 0.00 C ATOM 464 CG LEU A 32 -3.106 -2.754 -16.192 1.00 0.00 C ATOM 465 CD1 LEU A 32 -2.072 -3.409 -15.289 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.503 -3.256 -15.859 1.00 0.00 C ATOM 0 H LEU A 32 -3.878 1.068 -15.689 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.949 -1.318 -14.121 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.780 -0.800 -16.742 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.061 -0.901 -16.416 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.881 -3.025 -17.223 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.134 -4.492 -15.391 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.075 -3.074 -15.575 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.265 -3.130 -14.253 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.531 -4.342 -15.953 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.757 -2.973 -14.838 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.222 -2.814 -16.548 1.00 0.00 H new ATOM 478 N ALA A 33 -1.798 -1.458 -12.915 1.00 0.00 N ATOM 479 CA ALA A 33 -0.580 -1.497 -12.115 1.00 0.00 C ATOM 480 C ALA A 33 -0.302 -2.908 -11.607 1.00 0.00 C ATOM 481 O ALA A 33 -1.046 -3.439 -10.784 1.00 0.00 O ATOM 482 CB ALA A 33 -0.682 -0.524 -10.950 1.00 0.00 C ATOM 0 H ALA A 33 -2.503 -2.143 -12.643 1.00 0.00 H new ATOM 0 HA ALA A 33 0.253 -1.198 -12.751 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.235 -0.564 -10.361 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.824 0.487 -11.332 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.529 -0.797 -10.321 1.00 0.00 H new ATOM 488 N ASN A 34 0.775 -3.509 -12.102 1.00 0.00 N ATOM 489 CA ASN A 34 1.151 -4.859 -11.698 1.00 0.00 C ATOM 490 C ASN A 34 0.064 -5.862 -12.076 1.00 0.00 C ATOM 491 O ASN A 34 -0.257 -6.763 -11.303 1.00 0.00 O ATOM 492 CB ASN A 34 1.406 -4.910 -10.191 1.00 0.00 C ATOM 493 CG ASN A 34 2.841 -4.572 -9.835 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.297 -3.402 -10.269 1.00 0.00 O flip ATOM 495 ND2 ASN A 34 3.530 -5.352 -9.178 1.00 0.00 N flip ATOM 0 H ASN A 34 1.403 -3.083 -12.783 1.00 0.00 H new ATOM 0 HA ASN A 34 2.067 -5.127 -12.224 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.736 -4.213 -9.688 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.167 -5.906 -9.818 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.138 -6.240 -8.866 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.493 -5.110 -8.946 1.00 0.00 H new ATOM 502 N GLN A 35 -0.496 -5.697 -13.270 1.00 0.00 N ATOM 503 CA GLN A 35 -1.546 -6.588 -13.750 1.00 0.00 C ATOM 504 C GLN A 35 -2.765 -6.535 -12.834 1.00 0.00 C ATOM 505 O GLN A 35 -3.364 -7.565 -12.524 1.00 0.00 O ATOM 506 CB GLN A 35 -1.024 -8.023 -13.842 1.00 0.00 C ATOM 507 CG GLN A 35 0.202 -8.168 -14.730 1.00 0.00 C ATOM 508 CD GLN A 35 0.306 -9.543 -15.361 1.00 0.00 C ATOM 509 OE1 GLN A 35 -0.084 -10.545 -14.760 1.00 0.00 O ATOM 510 NE2 GLN A 35 0.833 -9.598 -16.578 1.00 0.00 N ATOM 0 H GLN A 35 -0.241 -4.955 -13.922 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.846 -6.254 -14.743 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.781 -8.377 -12.840 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.817 -8.666 -14.224 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.168 -7.413 -15.516 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.098 -7.974 -14.140 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.143 -8.742 -17.039 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.928 -10.496 -17.053 1.00 0.00 H new ATOM 519 N GLN A 36 -3.125 -5.330 -12.405 1.00 0.00 N ATOM 520 CA GLN A 36 -4.272 -5.145 -11.524 1.00 0.00 C ATOM 521 C GLN A 36 -4.869 -3.752 -11.693 1.00 0.00 C ATOM 522 O GLN A 36 -4.157 -2.791 -11.985 1.00 0.00 O ATOM 523 CB GLN A 36 -3.863 -5.364 -10.067 1.00 0.00 C ATOM 524 CG GLN A 36 -3.863 -6.825 -9.647 1.00 0.00 C ATOM 525 CD GLN A 36 -3.954 -7.001 -8.145 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.928 -7.784 -7.698 1.00 0.00 O flip ATOM 527 NE2 GLN A 36 -3.157 -6.439 -7.393 1.00 0.00 N flip ATOM 0 H GLN A 36 -2.640 -4.468 -12.653 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.029 -5.880 -11.796 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.867 -4.950 -9.912 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.543 -4.809 -9.420 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.702 -7.335 -10.120 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.954 -7.303 -10.010 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.423 -5.845 -7.779 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.231 -6.567 -6.384 1.00 0.00 H new ATOM 536 N VAL A 37 -6.181 -3.649 -11.508 1.00 0.00 N ATOM 537 CA VAL A 37 -6.874 -2.373 -11.640 1.00 0.00 C ATOM 538 C VAL A 37 -6.675 -1.509 -10.400 1.00 0.00 C ATOM 539 O VAL A 37 -7.082 -1.880 -9.299 1.00 0.00 O ATOM 540 CB VAL A 37 -8.383 -2.576 -11.873 1.00 0.00 C ATOM 541 CG1 VAL A 37 -9.085 -1.235 -12.027 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.620 -3.454 -13.092 1.00 0.00 C ATOM 0 H VAL A 37 -6.786 -4.434 -11.266 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.445 -1.867 -12.505 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.803 -3.081 -11.003 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.150 -1.399 -12.191 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.944 -0.644 -11.122 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.665 -0.700 -12.879 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.691 -3.587 -13.242 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.187 -2.979 -13.972 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.152 -4.426 -12.937 1.00 0.00 H new ATOM 552 N PHE A 38 -6.045 -0.353 -10.586 1.00 0.00 N ATOM 553 CA PHE A 38 -5.791 0.565 -9.482 1.00 0.00 C ATOM 554 C PHE A 38 -6.372 1.944 -9.777 1.00 0.00 C ATOM 555 O PHE A 38 -6.475 2.353 -10.934 1.00 0.00 O ATOM 556 CB PHE A 38 -4.287 0.678 -9.221 1.00 0.00 C ATOM 557 CG PHE A 38 -3.741 -0.434 -8.372 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.759 -0.341 -6.989 1.00 0.00 C ATOM 559 CD2 PHE A 38 -3.211 -1.573 -8.955 1.00 0.00 C ATOM 560 CE1 PHE A 38 -3.256 -1.362 -6.205 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.707 -2.598 -8.177 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.731 -2.493 -6.800 1.00 0.00 C ATOM 0 H PHE A 38 -5.701 -0.030 -11.491 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.279 0.167 -8.592 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.760 0.688 -10.175 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.081 1.631 -8.734 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.171 0.540 -6.519 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.191 -1.661 -10.031 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.273 -1.276 -5.129 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.295 -3.480 -8.645 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.340 -3.294 -6.190 1.00 0.00 H new ATOM 572 N HIS A 39 -6.751 2.658 -8.722 1.00 0.00 N ATOM 573 CA HIS A 39 -7.322 3.992 -8.866 1.00 0.00 C ATOM 574 C HIS A 39 -6.225 5.051 -8.921 1.00 0.00 C ATOM 575 O HIS A 39 -5.398 5.148 -8.013 1.00 0.00 O ATOM 576 CB HIS A 39 -8.277 4.290 -7.709 1.00 0.00 C ATOM 577 CG HIS A 39 -9.696 3.900 -7.988 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.585 3.539 -6.998 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.378 3.817 -9.154 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.753 3.250 -7.543 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.655 3.411 -8.851 1.00 0.00 N ATOM 0 H HIS A 39 -6.673 2.335 -7.758 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.878 4.022 -9.803 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.932 3.763 -6.819 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.239 5.356 -7.483 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.374 3.501 -6.001 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.990 4.030 -10.139 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.638 2.935 -7.010 1.00 0.00 H new ATOM 589 N ILE A 40 -6.223 5.840 -9.989 1.00 0.00 N ATOM 590 CA ILE A 40 -5.227 6.891 -10.161 1.00 0.00 C ATOM 591 C ILE A 40 -4.937 7.594 -8.839 1.00 0.00 C ATOM 592 O ILE A 40 -3.862 8.163 -8.650 1.00 0.00 O ATOM 593 CB ILE A 40 -5.683 7.935 -11.196 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.629 7.344 -12.607 1.00 0.00 C ATOM 595 CG2 ILE A 40 -4.818 9.183 -11.106 1.00 0.00 C ATOM 596 CD1 ILE A 40 -6.939 6.738 -13.058 1.00 0.00 C ATOM 0 H ILE A 40 -6.900 5.772 -10.749 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.318 6.409 -10.521 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.714 8.214 -10.978 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.339 8.126 -13.309 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.853 6.580 -12.643 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.153 9.912 -11.844 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.902 9.613 -10.108 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -3.778 8.920 -11.302 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.827 6.339 -14.066 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.221 5.934 -12.378 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.714 7.504 -13.055 1.00 0.00 H new ATOM 608 N SER A 41 -5.903 7.550 -7.927 1.00 0.00 N ATOM 609 CA SER A 41 -5.752 8.185 -6.623 1.00 0.00 C ATOM 610 C SER A 41 -5.234 7.189 -5.590 1.00 0.00 C ATOM 611 O SER A 41 -4.228 7.434 -4.924 1.00 0.00 O ATOM 612 CB SER A 41 -7.088 8.768 -6.159 1.00 0.00 C ATOM 613 OG SER A 41 -6.942 9.470 -4.937 1.00 0.00 O ATOM 0 H SER A 41 -6.798 7.081 -8.067 1.00 0.00 H new ATOM 0 HA SER A 41 -5.025 8.991 -6.721 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.480 9.439 -6.923 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.815 7.966 -6.036 1.00 0.00 H new ATOM 0 HG SER A 41 -7.810 9.834 -4.663 1.00 0.00 H new ATOM 619 N CYS A 42 -5.928 6.063 -5.463 1.00 0.00 N ATOM 620 CA CYS A 42 -5.540 5.028 -4.512 1.00 0.00 C ATOM 621 C CYS A 42 -4.066 4.669 -4.670 1.00 0.00 C ATOM 622 O CYS A 42 -3.355 4.469 -3.685 1.00 0.00 O ATOM 623 CB CYS A 42 -6.404 3.780 -4.705 1.00 0.00 C ATOM 624 SG CYS A 42 -8.160 4.019 -4.286 1.00 0.00 S ATOM 0 H CYS A 42 -6.762 5.844 -6.007 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.695 5.417 -3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.330 3.457 -5.743 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.002 2.974 -4.091 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.814 2.918 -4.511 1.00 0.00 H new ATOM 629 N PHE A 43 -3.612 4.589 -5.917 1.00 0.00 N ATOM 630 CA PHE A 43 -2.222 4.254 -6.205 1.00 0.00 C ATOM 631 C PHE A 43 -1.274 5.067 -5.328 1.00 0.00 C ATOM 632 O PHE A 43 -0.992 6.231 -5.613 1.00 0.00 O ATOM 633 CB PHE A 43 -1.910 4.505 -7.682 1.00 0.00 C ATOM 634 CG PHE A 43 -0.838 3.607 -8.228 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.892 2.237 -8.026 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.225 4.132 -8.945 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.094 1.409 -8.527 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.214 3.309 -9.449 1.00 0.00 C ATOM 639 CZ PHE A 43 1.148 1.945 -9.241 1.00 0.00 C ATOM 0 H PHE A 43 -4.187 4.752 -6.744 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.076 3.197 -5.985 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.820 4.368 -8.266 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.603 5.543 -7.809 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.715 1.812 -7.470 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.281 5.198 -9.112 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.041 0.343 -8.360 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.038 3.732 -10.005 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.919 1.299 -9.636 1.00 0.00 H new ATOM 649 N ARG A 44 -0.786 4.445 -4.260 1.00 0.00 N ATOM 650 CA ARG A 44 0.129 5.110 -3.340 1.00 0.00 C ATOM 651 C ARG A 44 1.059 4.100 -2.674 1.00 0.00 C ATOM 652 O ARG A 44 0.794 2.898 -2.679 1.00 0.00 O ATOM 653 CB ARG A 44 -0.654 5.878 -2.275 1.00 0.00 C ATOM 654 CG ARG A 44 -1.430 7.063 -2.826 1.00 0.00 C ATOM 655 CD ARG A 44 -2.329 7.682 -1.767 1.00 0.00 C ATOM 656 NE ARG A 44 -3.308 8.597 -2.347 1.00 0.00 N ATOM 657 CZ ARG A 44 -4.459 8.909 -1.761 1.00 0.00 C ATOM 658 NH1 ARG A 44 -4.773 8.382 -0.586 1.00 0.00 N ATOM 659 NH2 ARG A 44 -5.298 9.751 -2.352 1.00 0.00 N ATOM 0 H ARG A 44 -1.009 3.481 -4.010 1.00 0.00 H new ATOM 0 HA ARG A 44 0.734 5.813 -3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.349 5.196 -1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.039 6.231 -1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.733 7.814 -3.198 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.034 6.741 -3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.848 6.891 -1.225 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.718 8.218 -1.041 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.097 9.020 -3.251 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.130 7.735 -0.129 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.657 8.623 -0.139 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.059 10.159 -3.256 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.182 9.990 -1.902 1.00 0.00 H new ATOM 673 N CYS A 45 2.151 4.597 -2.101 1.00 0.00 N ATOM 674 CA CYS A 45 3.121 3.740 -1.431 1.00 0.00 C ATOM 675 C CYS A 45 2.511 3.091 -0.192 1.00 0.00 C ATOM 676 O CYS A 45 1.753 3.725 0.543 1.00 0.00 O ATOM 677 CB CYS A 45 4.361 4.546 -1.040 1.00 0.00 C ATOM 678 SG CYS A 45 5.447 3.707 0.158 1.00 0.00 S ATOM 0 H CYS A 45 2.386 5.590 -2.088 1.00 0.00 H new ATOM 0 HA CYS A 45 3.412 2.952 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.935 4.769 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.043 5.500 -0.620 1.00 0.00 H new ATOM 0 HG CYS A 45 6.628 4.250 0.128 1.00 0.00 H new ATOM 683 N SER A 46 2.846 1.825 0.032 1.00 0.00 N ATOM 684 CA SER A 46 2.328 1.089 1.180 1.00 0.00 C ATOM 685 C SER A 46 3.148 1.388 2.431 1.00 0.00 C ATOM 686 O SER A 46 3.254 0.554 3.331 1.00 0.00 O ATOM 687 CB SER A 46 2.339 -0.414 0.896 1.00 0.00 C ATOM 688 OG SER A 46 1.293 -1.072 1.590 1.00 0.00 O ATOM 0 H SER A 46 3.474 1.287 -0.566 1.00 0.00 H new ATOM 0 HA SER A 46 1.301 1.411 1.354 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.233 -0.586 -0.175 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.299 -0.836 1.193 1.00 0.00 H new ATOM 0 HG SER A 46 1.374 -0.892 2.550 1.00 0.00 H new ATOM 694 N TYR A 47 3.726 2.582 2.481 1.00 0.00 N ATOM 695 CA TYR A 47 4.539 2.991 3.620 1.00 0.00 C ATOM 696 C TYR A 47 4.190 4.411 4.057 1.00 0.00 C ATOM 697 O TYR A 47 3.923 4.664 5.232 1.00 0.00 O ATOM 698 CB TYR A 47 6.026 2.904 3.270 1.00 0.00 C ATOM 699 CG TYR A 47 6.931 2.867 4.480 1.00 0.00 C ATOM 700 CD1 TYR A 47 6.948 3.916 5.392 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.771 1.785 4.712 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.774 3.887 6.499 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.600 1.747 5.816 1.00 0.00 C ATOM 704 CZ TYR A 47 8.598 2.800 6.707 1.00 0.00 C ATOM 705 OH TYR A 47 9.423 2.766 7.808 1.00 0.00 O ATOM 0 H TYR A 47 3.647 3.284 1.746 1.00 0.00 H new ATOM 0 HA TYR A 47 4.327 2.313 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.198 2.010 2.671 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.296 3.760 2.651 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.304 4.768 5.232 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.776 0.959 4.017 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.775 4.711 7.198 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.246 0.898 5.981 1.00 0.00 H new ATOM 0 HH TYR A 47 9.936 1.931 7.806 1.00 0.00 H new ATOM 715 N CYS A 48 4.195 5.335 3.101 1.00 0.00 N ATOM 716 CA CYS A 48 3.879 6.730 3.384 1.00 0.00 C ATOM 717 C CYS A 48 2.534 7.117 2.776 1.00 0.00 C ATOM 718 O CYS A 48 1.947 8.134 3.141 1.00 0.00 O ATOM 719 CB CYS A 48 4.979 7.643 2.839 1.00 0.00 C ATOM 720 SG CYS A 48 5.521 7.230 1.150 1.00 0.00 S ATOM 0 H CYS A 48 4.414 5.142 2.124 1.00 0.00 H new ATOM 0 HA CYS A 48 3.817 6.851 4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.621 8.673 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.839 7.596 3.507 1.00 0.00 H new ATOM 0 HG CYS A 48 5.554 5.938 1.009 1.00 0.00 H new ATOM 725 N ASN A 49 2.052 6.297 1.848 1.00 0.00 N ATOM 726 CA ASN A 49 0.776 6.553 1.189 1.00 0.00 C ATOM 727 C ASN A 49 0.836 7.838 0.369 1.00 0.00 C ATOM 728 O ASN A 49 -0.030 8.703 0.487 1.00 0.00 O ATOM 729 CB ASN A 49 -0.346 6.648 2.225 1.00 0.00 C ATOM 730 CG ASN A 49 -1.002 5.307 2.492 1.00 0.00 C ATOM 731 OD1 ASN A 49 -0.382 4.400 3.048 1.00 0.00 O ATOM 732 ND2 ASN A 49 -2.262 5.176 2.095 1.00 0.00 N ATOM 0 H ASN A 49 2.526 5.449 1.535 1.00 0.00 H new ATOM 0 HA ASN A 49 0.570 5.722 0.515 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.057 7.044 3.157 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.099 7.355 1.877 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.756 4.296 2.247 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.736 5.955 1.638 1.00 0.00 H new ATOM 739 N ASN A 50 1.865 7.954 -0.464 1.00 0.00 N ATOM 740 CA ASN A 50 2.039 9.133 -1.305 1.00 0.00 C ATOM 741 C ASN A 50 1.671 8.826 -2.754 1.00 0.00 C ATOM 742 O ASN A 50 2.018 7.771 -3.285 1.00 0.00 O ATOM 743 CB ASN A 50 3.483 9.632 -1.228 1.00 0.00 C ATOM 744 CG ASN A 50 3.706 10.580 -0.066 1.00 0.00 C ATOM 745 OD1 ASN A 50 2.879 11.450 0.207 1.00 0.00 O ATOM 746 ND2 ASN A 50 4.828 10.414 0.625 1.00 0.00 N ATOM 0 H ASN A 50 2.591 7.246 -0.575 1.00 0.00 H new ATOM 0 HA ASN A 50 1.373 9.913 -0.937 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.155 8.779 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.740 10.136 -2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.033 11.021 1.418 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.485 9.679 0.362 1.00 0.00 H new ATOM 753 N LYS A 51 0.967 9.757 -3.390 1.00 0.00 N ATOM 754 CA LYS A 51 0.553 9.589 -4.777 1.00 0.00 C ATOM 755 C LYS A 51 1.745 9.236 -5.662 1.00 0.00 C ATOM 756 O LYS A 51 2.829 9.803 -5.515 1.00 0.00 O ATOM 757 CB LYS A 51 -0.115 10.867 -5.290 1.00 0.00 C ATOM 758 CG LYS A 51 -1.617 10.898 -5.070 1.00 0.00 C ATOM 759 CD LYS A 51 -2.364 10.252 -6.225 1.00 0.00 C ATOM 760 CE LYS A 51 -2.526 11.215 -7.391 1.00 0.00 C ATOM 761 NZ LYS A 51 -3.573 12.239 -7.124 1.00 0.00 N ATOM 0 H LYS A 51 0.671 10.636 -2.966 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.164 8.769 -4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.334 11.727 -4.793 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.090 10.972 -6.355 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.860 10.379 -4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.947 11.930 -4.954 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.826 9.364 -6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.346 9.921 -5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.575 11.711 -7.587 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.786 10.656 -8.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.785 12.756 -8.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.436 11.772 -6.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.230 12.906 -6.403 1.00 0.00 H new ATOM 775 N LEU A 52 1.538 8.298 -6.580 1.00 0.00 N ATOM 776 CA LEU A 52 2.595 7.871 -7.489 1.00 0.00 C ATOM 777 C LEU A 52 2.101 7.860 -8.932 1.00 0.00 C ATOM 778 O LEU A 52 0.962 8.235 -9.211 1.00 0.00 O ATOM 779 CB LEU A 52 3.098 6.480 -7.100 1.00 0.00 C ATOM 780 CG LEU A 52 3.696 6.350 -5.699 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.678 4.899 -5.243 1.00 0.00 C ATOM 782 CD2 LEU A 52 5.114 6.902 -5.671 1.00 0.00 C ATOM 0 H LEU A 52 0.648 7.819 -6.714 1.00 0.00 H new ATOM 0 HA LEU A 52 3.417 8.583 -7.411 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.268 5.778 -7.186 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.852 6.172 -7.825 1.00 0.00 H new ATOM 0 HG LEU A 52 3.086 6.934 -5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.108 4.826 -4.244 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.650 4.536 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.263 4.293 -5.935 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.524 6.801 -4.666 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.735 6.346 -6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.100 7.955 -5.953 1.00 0.00 H new ATOM 794 N SER A 53 2.964 7.427 -9.845 1.00 0.00 N ATOM 795 CA SER A 53 2.616 7.369 -11.260 1.00 0.00 C ATOM 796 C SER A 53 3.344 6.220 -11.952 1.00 0.00 C ATOM 797 O SER A 53 4.365 5.733 -11.464 1.00 0.00 O ATOM 798 CB SER A 53 2.960 8.692 -11.946 1.00 0.00 C ATOM 799 OG SER A 53 2.088 9.727 -11.525 1.00 0.00 O ATOM 0 H SER A 53 3.910 7.111 -9.630 1.00 0.00 H new ATOM 0 HA SER A 53 1.543 7.196 -11.338 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.990 8.966 -11.719 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.893 8.573 -13.027 1.00 0.00 H new ATOM 0 HG SER A 53 2.330 10.562 -11.977 1.00 0.00 H new ATOM 805 N LEU A 54 2.811 5.791 -13.090 1.00 0.00 N ATOM 806 CA LEU A 54 3.408 4.699 -13.851 1.00 0.00 C ATOM 807 C LEU A 54 4.853 5.019 -14.220 1.00 0.00 C ATOM 808 O LEU A 54 5.112 5.797 -15.137 1.00 0.00 O ATOM 809 CB LEU A 54 2.594 4.428 -15.117 1.00 0.00 C ATOM 810 CG LEU A 54 1.109 4.127 -14.909 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.387 4.057 -16.245 1.00 0.00 C ATOM 812 CD2 LEU A 54 0.932 2.829 -14.135 1.00 0.00 C ATOM 0 H LEU A 54 1.966 6.183 -13.507 1.00 0.00 H new ATOM 0 HA LEU A 54 3.401 3.807 -13.225 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.680 5.295 -15.773 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.045 3.586 -15.641 1.00 0.00 H new ATOM 0 HG LEU A 54 0.671 4.937 -14.325 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.668 3.842 -16.077 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.485 5.011 -16.762 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.826 3.267 -16.855 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.131 2.630 -13.996 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.385 2.009 -14.692 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.415 2.917 -13.162 1.00 0.00 H new ATOM 824 N GLY A 55 5.792 4.411 -13.500 1.00 0.00 N ATOM 825 CA GLY A 55 7.199 4.643 -13.769 1.00 0.00 C ATOM 826 C GLY A 55 8.003 4.860 -12.502 1.00 0.00 C ATOM 827 O GLY A 55 9.131 4.380 -12.383 1.00 0.00 O ATOM 0 H GLY A 55 5.603 3.762 -12.736 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.607 3.791 -14.313 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.303 5.514 -14.416 1.00 0.00 H new ATOM 831 N THR A 56 7.423 5.587 -11.552 1.00 0.00 N ATOM 832 CA THR A 56 8.093 5.869 -10.289 1.00 0.00 C ATOM 833 C THR A 56 7.661 4.888 -9.206 1.00 0.00 C ATOM 834 O THR A 56 8.410 4.616 -8.267 1.00 0.00 O ATOM 835 CB THR A 56 7.806 7.305 -9.810 1.00 0.00 C ATOM 836 OG1 THR A 56 8.497 7.558 -8.581 1.00 0.00 O ATOM 837 CG2 THR A 56 6.313 7.521 -9.612 1.00 0.00 C ATOM 0 H THR A 56 6.490 5.991 -11.634 1.00 0.00 H new ATOM 0 HA THR A 56 9.163 5.760 -10.467 1.00 0.00 H new ATOM 0 HB THR A 56 8.159 7.997 -10.574 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.311 8.473 -8.284 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.135 8.542 -9.274 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.793 7.355 -10.556 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.940 6.821 -8.865 1.00 0.00 H new ATOM 845 N TYR A 57 6.451 4.358 -9.343 1.00 0.00 N ATOM 846 CA TYR A 57 5.919 3.407 -8.374 1.00 0.00 C ATOM 847 C TYR A 57 6.686 2.089 -8.426 1.00 0.00 C ATOM 848 O TYR A 57 7.070 1.624 -9.499 1.00 0.00 O ATOM 849 CB TYR A 57 4.433 3.156 -8.637 1.00 0.00 C ATOM 850 CG TYR A 57 4.174 2.089 -9.677 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.164 0.743 -9.331 1.00 0.00 C ATOM 852 CD2 TYR A 57 3.941 2.426 -11.004 1.00 0.00 C ATOM 853 CE1 TYR A 57 3.929 -0.236 -10.278 1.00 0.00 C ATOM 854 CE2 TYR A 57 3.704 1.454 -11.957 1.00 0.00 C ATOM 855 CZ TYR A 57 3.699 0.125 -11.589 1.00 0.00 C ATOM 856 OH TYR A 57 3.464 -0.846 -12.535 1.00 0.00 O ATOM 0 H TYR A 57 5.820 4.571 -10.116 1.00 0.00 H new ATOM 0 HA TYR A 57 6.038 3.836 -7.379 1.00 0.00 H new ATOM 0 HB2 TYR A 57 3.951 2.866 -7.703 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.967 4.087 -8.960 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.343 0.457 -8.305 1.00 0.00 H new ATOM 0 HD2 TYR A 57 3.945 3.466 -11.296 1.00 0.00 H new ATOM 0 HE1 TYR A 57 3.926 -1.278 -9.993 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.524 1.734 -12.984 1.00 0.00 H new ATOM 0 HH TYR A 57 3.320 -0.424 -13.408 1.00 0.00 H new ATOM 866 N ALA A 58 6.904 1.493 -7.259 1.00 0.00 N ATOM 867 CA ALA A 58 7.623 0.228 -7.170 1.00 0.00 C ATOM 868 C ALA A 58 6.840 -0.791 -6.349 1.00 0.00 C ATOM 869 O ALA A 58 6.898 -0.788 -5.119 1.00 0.00 O ATOM 870 CB ALA A 58 9.003 0.445 -6.569 1.00 0.00 C ATOM 0 H ALA A 58 6.593 1.866 -6.362 1.00 0.00 H new ATOM 0 HA ALA A 58 7.738 -0.168 -8.179 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.528 -0.508 -6.509 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.570 1.132 -7.197 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.902 0.867 -5.569 1.00 0.00 H new ATOM 876 N SER A 59 6.109 -1.663 -7.036 1.00 0.00 N ATOM 877 CA SER A 59 5.311 -2.685 -6.369 1.00 0.00 C ATOM 878 C SER A 59 6.115 -3.969 -6.188 1.00 0.00 C ATOM 879 O SER A 59 6.462 -4.640 -7.160 1.00 0.00 O ATOM 880 CB SER A 59 4.040 -2.974 -7.171 1.00 0.00 C ATOM 881 OG SER A 59 3.287 -1.791 -7.377 1.00 0.00 O ATOM 0 H SER A 59 6.053 -1.682 -8.054 1.00 0.00 H new ATOM 0 HA SER A 59 5.033 -2.309 -5.384 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.305 -3.412 -8.133 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.432 -3.709 -6.643 1.00 0.00 H new ATOM 0 HG SER A 59 3.628 -1.319 -8.165 1.00 0.00 H new ATOM 887 N LEU A 60 6.407 -4.304 -4.936 1.00 0.00 N ATOM 888 CA LEU A 60 7.170 -5.508 -4.625 1.00 0.00 C ATOM 889 C LEU A 60 6.308 -6.522 -3.881 1.00 0.00 C ATOM 890 O LEU A 60 5.755 -6.224 -2.821 1.00 0.00 O ATOM 891 CB LEU A 60 8.400 -5.154 -3.787 1.00 0.00 C ATOM 892 CG LEU A 60 9.249 -6.333 -3.310 1.00 0.00 C ATOM 893 CD1 LEU A 60 10.285 -6.704 -4.359 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.923 -6.003 -1.986 1.00 0.00 C ATOM 0 H LEU A 60 6.127 -3.759 -4.120 1.00 0.00 H new ATOM 0 HA LEU A 60 7.495 -5.955 -5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.034 -4.489 -4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 60 8.070 -4.593 -2.913 1.00 0.00 H new ATOM 0 HG LEU A 60 8.593 -7.190 -3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.880 -7.545 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.782 -6.983 -5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.938 -5.851 -4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.523 -6.853 -1.661 1.00 0.00 H new ATOM 0 HD22 LEU A 60 10.566 -5.132 -2.112 1.00 0.00 H new ATOM 0 HD23 LEU A 60 9.163 -5.787 -1.235 1.00 0.00 H new ATOM 906 N HIS A 61 6.199 -7.723 -4.441 1.00 0.00 N ATOM 907 CA HIS A 61 5.406 -8.783 -3.828 1.00 0.00 C ATOM 908 C HIS A 61 3.927 -8.407 -3.798 1.00 0.00 C ATOM 909 O HIS A 61 3.171 -8.891 -2.956 1.00 0.00 O ATOM 910 CB HIS A 61 5.902 -9.065 -2.410 1.00 0.00 C ATOM 911 CG HIS A 61 7.303 -9.590 -2.358 1.00 0.00 C ATOM 912 ND1 HIS A 61 8.416 -9.089 -1.772 1.00 0.00 N flip ATOM 913 CD2 HIS A 61 7.688 -10.769 -2.963 1.00 0.00 C flip ATOM 914 CE1 HIS A 61 9.441 -9.966 -2.028 1.00 0.00 C flip ATOM 915 NE2 HIS A 61 8.976 -10.971 -2.748 1.00 0.00 N flip ATOM 0 H HIS A 61 6.649 -7.986 -5.317 1.00 0.00 H new ATOM 0 HA HIS A 61 5.521 -9.684 -4.430 1.00 0.00 H new ATOM 0 HB2 HIS A 61 5.845 -8.147 -1.825 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.235 -9.786 -1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 61 7.038 -11.424 -3.524 1.00 0.00 H new ATOM 0 HE1 HIS A 61 10.462 -9.852 -1.695 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.519 -11.768 -3.081 1.00 0.00 H new ATOM 924 N GLY A 62 3.523 -7.540 -4.721 1.00 0.00 N ATOM 925 CA GLY A 62 2.137 -7.114 -4.781 1.00 0.00 C ATOM 926 C GLY A 62 1.904 -5.797 -4.067 1.00 0.00 C ATOM 927 O GLY A 62 1.010 -5.034 -4.434 1.00 0.00 O ATOM 0 H GLY A 62 4.130 -7.125 -5.428 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.835 -7.017 -5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 62 1.504 -7.882 -4.336 1.00 0.00 H new ATOM 931 N ARG A 63 2.708 -5.531 -3.044 1.00 0.00 N ATOM 932 CA ARG A 63 2.584 -4.298 -2.275 1.00 0.00 C ATOM 933 C ARG A 63 3.243 -3.132 -3.005 1.00 0.00 C ATOM 934 O ARG A 63 4.347 -3.264 -3.536 1.00 0.00 O ATOM 935 CB ARG A 63 3.214 -4.469 -0.891 1.00 0.00 C ATOM 936 CG ARG A 63 2.377 -5.310 0.059 1.00 0.00 C ATOM 937 CD ARG A 63 2.578 -4.883 1.505 1.00 0.00 C ATOM 938 NE ARG A 63 1.615 -3.864 1.913 1.00 0.00 N ATOM 939 CZ ARG A 63 0.397 -4.143 2.364 1.00 0.00 C ATOM 940 NH1 ARG A 63 -0.005 -5.402 2.463 1.00 0.00 N ATOM 941 NH2 ARG A 63 -0.423 -3.160 2.716 1.00 0.00 N ATOM 0 H ARG A 63 3.453 -6.152 -2.728 1.00 0.00 H new ATOM 0 HA ARG A 63 1.523 -4.078 -2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.195 -4.930 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.372 -3.485 -0.449 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.323 -5.220 -0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 63 2.644 -6.361 -0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.484 -5.752 2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.590 -4.497 1.632 1.00 0.00 H new ATOM 0 HE ARG A 63 1.893 -2.885 1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 63 0.621 -6.160 2.193 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -0.941 -5.613 2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.118 -2.190 2.640 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -1.358 -3.375 3.062 1.00 0.00 H new ATOM 955 N ILE A 64 2.560 -1.993 -3.028 1.00 0.00 N ATOM 956 CA ILE A 64 3.080 -0.804 -3.693 1.00 0.00 C ATOM 957 C ILE A 64 4.022 -0.030 -2.777 1.00 0.00 C ATOM 958 O ILE A 64 3.951 -0.148 -1.554 1.00 0.00 O ATOM 959 CB ILE A 64 1.943 0.129 -4.149 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.745 -0.691 -4.634 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.432 1.063 -5.246 1.00 0.00 C ATOM 962 CD1 ILE A 64 0.980 -1.374 -5.963 1.00 0.00 C ATOM 0 H ILE A 64 1.645 -1.868 -2.594 1.00 0.00 H new ATOM 0 HA ILE A 64 3.630 -1.147 -4.569 1.00 0.00 H new ATOM 0 HB ILE A 64 1.626 0.734 -3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.503 -1.445 -3.885 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.123 -0.037 -4.719 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.617 1.716 -5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.257 1.667 -4.869 1.00 0.00 H new ATOM 0 HG23 ILE A 64 2.773 0.476 -6.099 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.090 -1.937 -6.245 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.192 -0.624 -6.725 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.828 -2.054 -5.878 1.00 0.00 H new ATOM 974 N TYR A 65 4.902 0.764 -3.377 1.00 0.00 N ATOM 975 CA TYR A 65 5.858 1.558 -2.616 1.00 0.00 C ATOM 976 C TYR A 65 6.415 2.699 -3.462 1.00 0.00 C ATOM 977 O TYR A 65 6.361 2.660 -4.691 1.00 0.00 O ATOM 978 CB TYR A 65 7.002 0.675 -2.115 1.00 0.00 C ATOM 979 CG TYR A 65 6.623 -0.200 -0.942 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.089 -1.468 -1.139 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.799 0.240 0.364 1.00 0.00 C ATOM 982 CE1 TYR A 65 5.741 -2.270 -0.070 1.00 0.00 C ATOM 983 CE2 TYR A 65 6.455 -0.556 1.439 1.00 0.00 C ATOM 984 CZ TYR A 65 5.925 -1.810 1.217 1.00 0.00 C ATOM 985 OH TYR A 65 5.581 -2.607 2.284 1.00 0.00 O ATOM 0 H TYR A 65 4.973 0.875 -4.389 1.00 0.00 H new ATOM 0 HA TYR A 65 5.336 1.986 -1.760 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.346 0.042 -2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.841 1.310 -1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.944 -1.832 -2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.212 1.222 0.542 1.00 0.00 H new ATOM 0 HE1 TYR A 65 5.327 -3.253 -0.241 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.600 -0.199 2.448 1.00 0.00 H new ATOM 0 HH TYR A 65 5.775 -2.135 3.121 1.00 0.00 H new ATOM 995 N CYS A 66 6.950 3.716 -2.794 1.00 0.00 N ATOM 996 CA CYS A 66 7.518 4.869 -3.482 1.00 0.00 C ATOM 997 C CYS A 66 9.004 4.661 -3.758 1.00 0.00 C ATOM 998 O CYS A 66 9.634 3.770 -3.187 1.00 0.00 O ATOM 999 CB CYS A 66 7.315 6.136 -2.649 1.00 0.00 C ATOM 1000 SG CYS A 66 8.195 6.126 -1.054 1.00 0.00 S ATOM 0 H CYS A 66 7.002 3.765 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 66 7.002 4.982 -4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.647 6.997 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.249 6.269 -2.463 1.00 0.00 H new ATOM 0 HG CYS A 66 7.386 6.504 -0.110 1.00 0.00 H new ATOM 1005 N LYS A 67 9.558 5.489 -4.636 1.00 0.00 N ATOM 1006 CA LYS A 67 10.971 5.399 -4.988 1.00 0.00 C ATOM 1007 C LYS A 67 11.848 5.485 -3.743 1.00 0.00 C ATOM 1008 O LYS A 67 12.721 4.649 -3.511 1.00 0.00 O ATOM 1009 CB LYS A 67 11.346 6.513 -5.967 1.00 0.00 C ATOM 1010 CG LYS A 67 11.132 6.140 -7.424 1.00 0.00 C ATOM 1011 CD LYS A 67 12.081 5.038 -7.863 1.00 0.00 C ATOM 1012 CE LYS A 67 11.437 4.125 -8.895 1.00 0.00 C ATOM 1013 NZ LYS A 67 12.441 3.561 -9.840 1.00 0.00 N ATOM 0 H LYS A 67 9.050 6.231 -5.118 1.00 0.00 H new ATOM 0 HA LYS A 67 11.140 4.433 -5.464 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.756 7.401 -5.738 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.393 6.779 -5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.102 5.814 -7.569 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.279 7.019 -8.051 1.00 0.00 H new ATOM 0 HD2 LYS A 67 12.985 5.480 -8.281 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.385 4.451 -6.996 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.919 3.311 -8.387 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.685 4.682 -9.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.963 2.944 -10.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.918 4.336 -10.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 13.144 3.008 -9.310 1.00 0.00 H new ATOM 1027 N PRO A 68 11.612 6.519 -2.922 1.00 0.00 N ATOM 1028 CA PRO A 68 12.369 6.737 -1.686 1.00 0.00 C ATOM 1029 C PRO A 68 12.484 5.470 -0.845 1.00 0.00 C ATOM 1030 O PRO A 68 13.579 4.944 -0.643 1.00 0.00 O ATOM 1031 CB PRO A 68 11.546 7.796 -0.948 1.00 0.00 C ATOM 1032 CG PRO A 68 10.820 8.528 -2.023 1.00 0.00 C ATOM 1033 CD PRO A 68 10.586 7.554 -3.136 1.00 0.00 C ATOM 0 HA PRO A 68 13.397 7.039 -1.886 1.00 0.00 H new ATOM 0 HB2 PRO A 68 10.852 7.338 -0.243 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.186 8.467 -0.375 1.00 0.00 H new ATOM 0 HG2 PRO A 68 9.874 8.922 -1.650 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.404 9.379 -2.372 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.581 7.135 -3.095 1.00 0.00 H new ATOM 0 HD3 PRO A 68 10.694 8.028 -4.111 1.00 0.00 H new ATOM 1041 N HIS A 69 11.347 4.984 -0.357 1.00 0.00 N ATOM 1042 CA HIS A 69 11.320 3.777 0.462 1.00 0.00 C ATOM 1043 C HIS A 69 11.803 2.569 -0.335 1.00 0.00 C ATOM 1044 O HIS A 69 12.648 1.804 0.128 1.00 0.00 O ATOM 1045 CB HIS A 69 9.908 3.524 0.989 1.00 0.00 C ATOM 1046 CG HIS A 69 9.507 4.449 2.097 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.226 4.938 2.244 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.227 4.973 3.117 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.176 5.723 3.304 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.377 5.761 3.852 1.00 0.00 N ATOM 0 H HIS A 69 10.432 5.407 -0.514 1.00 0.00 H new ATOM 0 HA HIS A 69 11.993 3.926 1.306 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.199 3.626 0.167 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.840 2.495 1.343 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.275 4.803 3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.301 6.246 3.662 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.632 6.290 4.686 1.00 0.00 H new ATOM 1058 N PHE A 70 11.258 2.403 -1.536 1.00 0.00 N ATOM 1059 CA PHE A 70 11.632 1.287 -2.397 1.00 0.00 C ATOM 1060 C PHE A 70 13.148 1.189 -2.534 1.00 0.00 C ATOM 1061 O PHE A 70 13.678 0.169 -2.972 1.00 0.00 O ATOM 1062 CB PHE A 70 10.993 1.446 -3.779 1.00 0.00 C ATOM 1063 CG PHE A 70 11.443 0.409 -4.769 1.00 0.00 C ATOM 1064 CD1 PHE A 70 10.812 -0.822 -4.837 1.00 0.00 C ATOM 1065 CD2 PHE A 70 12.495 0.667 -5.632 1.00 0.00 C ATOM 1066 CE1 PHE A 70 11.224 -1.778 -5.747 1.00 0.00 C ATOM 1067 CE2 PHE A 70 12.911 -0.284 -6.545 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.274 -1.508 -6.602 1.00 0.00 C ATOM 0 H PHE A 70 10.556 3.027 -1.935 1.00 0.00 H new ATOM 0 HA PHE A 70 11.267 0.368 -1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.909 1.394 -3.678 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.230 2.436 -4.169 1.00 0.00 H new ATOM 0 HD1 PHE A 70 9.989 -1.038 -4.172 1.00 0.00 H new ATOM 0 HD2 PHE A 70 12.996 1.623 -5.591 1.00 0.00 H new ATOM 0 HE1 PHE A 70 10.725 -2.735 -5.789 1.00 0.00 H new ATOM 0 HE2 PHE A 70 13.733 -0.070 -7.212 1.00 0.00 H new ATOM 0 HZ PHE A 70 12.597 -2.253 -7.314 1.00 0.00 H new ATOM 1078 N ASN A 71 13.841 2.258 -2.155 1.00 0.00 N ATOM 1079 CA ASN A 71 15.297 2.294 -2.236 1.00 0.00 C ATOM 1080 C ASN A 71 15.923 2.053 -0.866 1.00 0.00 C ATOM 1081 O ASN A 71 17.086 1.661 -0.765 1.00 0.00 O ATOM 1082 CB ASN A 71 15.764 3.640 -2.794 1.00 0.00 C ATOM 1083 CG ASN A 71 15.243 3.898 -4.194 1.00 0.00 C ATOM 1084 OD1 ASN A 71 14.900 2.967 -4.922 1.00 0.00 O ATOM 1085 ND2 ASN A 71 15.180 5.168 -4.577 1.00 0.00 N ATOM 0 H ASN A 71 13.418 3.111 -1.789 1.00 0.00 H new ATOM 0 HA ASN A 71 15.619 1.499 -2.908 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.431 4.440 -2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 71 16.854 3.668 -2.804 1.00 0.00 H new ATOM 0 HD21 ASN A 71 14.836 5.403 -5.508 1.00 0.00 H new ATOM 0 HD22 ASN A 71 15.475 5.908 -3.940 1.00 0.00 H new ATOM 1092 N GLN A 72 15.145 2.290 0.185 1.00 0.00 N ATOM 1093 CA GLN A 72 15.624 2.099 1.549 1.00 0.00 C ATOM 1094 C GLN A 72 15.359 0.675 2.025 1.00 0.00 C ATOM 1095 O GLN A 72 16.172 0.085 2.737 1.00 0.00 O ATOM 1096 CB GLN A 72 14.953 3.098 2.493 1.00 0.00 C ATOM 1097 CG GLN A 72 15.185 2.796 3.964 1.00 0.00 C ATOM 1098 CD GLN A 72 15.127 4.038 4.832 1.00 0.00 C ATOM 1099 OE1 GLN A 72 15.747 5.055 4.521 1.00 0.00 O ATOM 1100 NE2 GLN A 72 14.381 3.961 5.927 1.00 0.00 N ATOM 0 H GLN A 72 14.180 2.615 0.118 1.00 0.00 H new ATOM 0 HA GLN A 72 16.700 2.270 1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.325 4.099 2.273 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.881 3.106 2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.436 2.083 4.307 1.00 0.00 H new ATOM 0 HG3 GLN A 72 16.158 2.319 4.084 1.00 0.00 H new ATOM 0 HE21 GLN A 72 13.884 3.098 6.146 1.00 0.00 H new ATOM 0 HE22 GLN A 72 14.305 4.765 6.550 1.00 0.00 H new ATOM 1109 N LEU A 73 14.215 0.127 1.627 1.00 0.00 N ATOM 1110 CA LEU A 73 13.842 -1.229 2.013 1.00 0.00 C ATOM 1111 C LEU A 73 14.511 -2.257 1.106 1.00 0.00 C ATOM 1112 O LEU A 73 14.919 -3.327 1.558 1.00 0.00 O ATOM 1113 CB LEU A 73 12.322 -1.396 1.958 1.00 0.00 C ATOM 1114 CG LEU A 73 11.505 -0.350 2.717 1.00 0.00 C ATOM 1115 CD1 LEU A 73 10.060 -0.354 2.242 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.575 -0.604 4.216 1.00 0.00 C ATOM 0 H LEU A 73 13.531 0.601 1.038 1.00 0.00 H new ATOM 0 HA LEU A 73 14.183 -1.396 3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 73 12.012 -1.382 0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.070 -2.381 2.352 1.00 0.00 H new ATOM 0 HG LEU A 73 11.931 0.633 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.494 0.397 2.793 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.026 -0.124 1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.623 -1.337 2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.988 0.150 4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 73 11.175 -1.594 4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.612 -0.550 4.546 1.00 0.00 H new ATOM 1128 N PHE A 74 14.621 -1.924 -0.176 1.00 0.00 N ATOM 1129 CA PHE A 74 15.242 -2.818 -1.147 1.00 0.00 C ATOM 1130 C PHE A 74 16.762 -2.692 -1.108 1.00 0.00 C ATOM 1131 O PHE A 74 17.470 -3.655 -0.815 1.00 0.00 O ATOM 1132 CB PHE A 74 14.729 -2.511 -2.555 1.00 0.00 C ATOM 1133 CG PHE A 74 13.243 -2.675 -2.700 1.00 0.00 C ATOM 1134 CD1 PHE A 74 12.371 -1.881 -1.972 1.00 0.00 C ATOM 1135 CD2 PHE A 74 12.718 -3.622 -3.564 1.00 0.00 C ATOM 1136 CE1 PHE A 74 11.003 -2.029 -2.104 1.00 0.00 C ATOM 1137 CE2 PHE A 74 11.351 -3.774 -3.701 1.00 0.00 C ATOM 1138 CZ PHE A 74 10.493 -2.977 -2.969 1.00 0.00 C ATOM 0 H PHE A 74 14.289 -1.042 -0.567 1.00 0.00 H new ATOM 0 HA PHE A 74 14.973 -3.841 -0.885 1.00 0.00 H new ATOM 0 HB2 PHE A 74 15.001 -1.489 -2.817 1.00 0.00 H new ATOM 0 HB3 PHE A 74 15.230 -3.167 -3.267 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.765 -1.138 -1.294 1.00 0.00 H new ATOM 0 HD2 PHE A 74 13.385 -4.249 -4.137 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.334 -1.404 -1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 74 10.955 -4.515 -4.379 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.425 -3.095 -3.073 1.00 0.00 H new