USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=21 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 154:sc= 0.208 USER MOD Set 1.2: A 48 CYS SG : rot -43:sc= 0.333 USER MOD Set 1.3: A 50 ASN : amide:sc= 0.309 K(o=-2.4,f=-3.8) USER MOD Set 1.4: A 66 CYS SG : rot -132:sc= 0.37 USER MOD Set 1.5: A 69 HIS : no HD1:sc= -3.6! C(o=-2.4!,f=-2.8!) USER MOD Set 2.1: A 34 ASN : amide:sc= -0.657 K(o=-0.87,f=-2.6!) USER MOD Set 2.2: A 59 SER OG : rot 23:sc= -0.214 USER MOD Set 3.1: A 18 CYS SG : rot 151:sc= -0.331 USER MOD Set 3.2: A 21 CYS SG : rot -50:sc= -0.356 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -1.76 K(o=-3.9,f=-6.2!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= -1.5! USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.313 USER MOD Single : A 22 GLN : amide:sc= -0.046 X(o=-0.046,f=-0.35) 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 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) USER MOD Single : A 36 GLN :FLIP amide:sc= -2! C(o=-3!,f=-2!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.866 X(o=-0.87,f=-0.92) USER MOD Single : A 51 LYS NZ :NH3+ 151:sc= -0.145 (180deg=-0.793) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc=-0.00837 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -1.13 F(o=-2.5!,f=-1.1) 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= -0.0953 X(o=-0.095,f=-0.5) USER MOD Single : A 72 GLN : amide:sc= -0.0885 K(o=-0.088,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.797 -4.513 -13.462 1.00 0.00 N ATOM 201 CA GLU A 16 -13.504 -4.457 -12.790 1.00 0.00 C ATOM 202 C GLU A 16 -13.658 -3.963 -11.354 1.00 0.00 C ATOM 203 O GLU A 16 -14.744 -3.560 -10.937 1.00 0.00 O ATOM 204 CB GLU A 16 -12.546 -3.542 -13.556 1.00 0.00 C ATOM 205 CG GLU A 16 -12.111 -4.104 -14.899 1.00 0.00 C ATOM 206 CD GLU A 16 -11.840 -5.595 -14.847 1.00 0.00 C ATOM 207 OE1 GLU A 16 -10.965 -6.012 -14.060 1.00 0.00 O ATOM 208 OE2 GLU A 16 -12.503 -6.344 -15.595 1.00 0.00 O ATOM 0 HA GLU A 16 -13.091 -5.466 -12.766 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -13.027 -2.577 -13.714 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.662 -3.361 -12.944 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.885 -3.905 -15.640 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.211 -3.586 -15.231 1.00 0.00 H new ATOM 215 N THR A 17 -12.562 -3.998 -10.602 1.00 0.00 N ATOM 216 CA THR A 17 -12.574 -3.556 -9.213 1.00 0.00 C ATOM 217 C THR A 17 -11.192 -3.089 -8.773 1.00 0.00 C ATOM 218 O THR A 17 -10.174 -3.556 -9.286 1.00 0.00 O ATOM 219 CB THR A 17 -13.048 -4.679 -8.271 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.939 -5.558 -8.966 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.747 -4.101 -7.050 1.00 0.00 C ATOM 0 H THR A 17 -11.655 -4.328 -10.932 1.00 0.00 H new ATOM 0 HA THR A 17 -13.273 -2.722 -9.152 1.00 0.00 H new ATOM 0 HB THR A 17 -12.173 -5.238 -7.939 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.234 -6.270 -8.361 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.073 -4.912 -6.399 1.00 0.00 H new ATOM 0 HG22 THR A 17 -13.057 -3.455 -6.507 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.613 -3.520 -7.367 1.00 0.00 H new ATOM 229 N CYS A 18 -11.161 -2.164 -7.820 1.00 0.00 N ATOM 230 CA CYS A 18 -9.903 -1.632 -7.310 1.00 0.00 C ATOM 231 C CYS A 18 -9.288 -2.580 -6.284 1.00 0.00 C ATOM 232 O CYS A 18 -9.944 -2.982 -5.323 1.00 0.00 O ATOM 233 CB CYS A 18 -10.125 -0.255 -6.680 1.00 0.00 C ATOM 234 SG CYS A 18 -8.596 0.561 -6.120 1.00 0.00 S ATOM 0 H CYS A 18 -11.994 -1.767 -7.385 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.213 -1.534 -8.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.623 0.389 -7.405 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.800 -0.360 -5.831 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.746 1.851 -6.179 1.00 0.00 H new ATOM 239 N VAL A 19 -8.024 -2.932 -6.495 1.00 0.00 N ATOM 240 CA VAL A 19 -7.319 -3.831 -5.589 1.00 0.00 C ATOM 241 C VAL A 19 -6.805 -3.084 -4.364 1.00 0.00 C ATOM 242 O VAL A 19 -5.949 -3.584 -3.634 1.00 0.00 O ATOM 243 CB VAL A 19 -6.135 -4.521 -6.291 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.626 -5.385 -7.443 1.00 0.00 C ATOM 245 CG2 VAL A 19 -5.130 -3.488 -6.779 1.00 0.00 C ATOM 0 H VAL A 19 -7.467 -2.608 -7.286 1.00 0.00 H new ATOM 0 HA VAL A 19 -8.036 -4.589 -5.274 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.636 -5.169 -5.571 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.775 -5.864 -7.927 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.304 -6.149 -7.062 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.151 -4.762 -8.167 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.300 -3.993 -7.273 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.615 -2.813 -7.484 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.754 -2.917 -5.930 1.00 0.00 H new ATOM 255 N GLU A 20 -7.332 -1.884 -4.144 1.00 0.00 N ATOM 256 CA GLU A 20 -6.926 -1.068 -3.007 1.00 0.00 C ATOM 257 C GLU A 20 -8.103 -0.816 -2.069 1.00 0.00 C ATOM 258 O GLU A 20 -8.036 -1.115 -0.876 1.00 0.00 O ATOM 259 CB GLU A 20 -6.348 0.265 -3.488 1.00 0.00 C ATOM 260 CG GLU A 20 -5.156 0.112 -4.418 1.00 0.00 C ATOM 261 CD GLU A 20 -3.836 0.079 -3.673 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.658 -0.817 -2.821 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.981 0.949 -3.941 1.00 0.00 O ATOM 0 H GLU A 20 -8.041 -1.456 -4.739 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.157 -1.612 -2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.129 0.826 -4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.049 0.855 -2.622 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.266 -0.806 -4.996 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.147 0.937 -5.130 1.00 0.00 H new ATOM 270 N CYS A 21 -9.180 -0.263 -2.616 1.00 0.00 N ATOM 271 CA CYS A 21 -10.372 0.031 -1.831 1.00 0.00 C ATOM 272 C CYS A 21 -11.478 -0.979 -2.122 1.00 0.00 C ATOM 273 O CYS A 21 -12.490 -1.024 -1.423 1.00 0.00 O ATOM 274 CB CYS A 21 -10.869 1.447 -2.129 1.00 0.00 C ATOM 275 SG CYS A 21 -11.224 1.755 -3.889 1.00 0.00 S ATOM 0 H CYS A 21 -9.251 -0.009 -3.601 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.107 -0.040 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.773 1.633 -1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.120 2.162 -1.790 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.208 1.381 -4.609 1.00 0.00 H new ATOM 280 N GLN A 22 -11.276 -1.787 -3.157 1.00 0.00 N ATOM 281 CA GLN A 22 -12.256 -2.797 -3.541 1.00 0.00 C ATOM 282 C GLN A 22 -13.536 -2.145 -4.055 1.00 0.00 C ATOM 283 O GLN A 22 -14.639 -2.511 -3.648 1.00 0.00 O ATOM 284 CB GLN A 22 -12.575 -3.706 -2.352 1.00 0.00 C ATOM 285 CG GLN A 22 -11.344 -4.335 -1.720 1.00 0.00 C ATOM 286 CD GLN A 22 -10.971 -5.658 -2.360 1.00 0.00 C ATOM 287 OE1 GLN A 22 -11.822 -6.526 -2.559 1.00 0.00 O ATOM 288 NE2 GLN A 22 -9.695 -5.819 -2.687 1.00 0.00 N ATOM 0 H GLN A 22 -10.443 -1.762 -3.745 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.827 -3.397 -4.344 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.106 -3.128 -1.596 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.249 -4.497 -2.681 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.504 -3.645 -1.804 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.525 -4.488 -0.656 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.024 -5.073 -2.504 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.386 -6.688 -3.121 1.00 0.00 H new ATOM 297 N LYS A 23 -13.381 -1.178 -4.953 1.00 0.00 N ATOM 298 CA LYS A 23 -14.523 -0.475 -5.525 1.00 0.00 C ATOM 299 C LYS A 23 -14.556 -0.633 -7.042 1.00 0.00 C ATOM 300 O LYS A 23 -13.515 -0.774 -7.684 1.00 0.00 O ATOM 301 CB LYS A 23 -14.471 1.010 -5.158 1.00 0.00 C ATOM 302 CG LYS A 23 -14.961 1.306 -3.751 1.00 0.00 C ATOM 303 CD LYS A 23 -14.781 2.773 -3.395 1.00 0.00 C ATOM 304 CE LYS A 23 -15.903 3.626 -3.966 1.00 0.00 C ATOM 305 NZ LYS A 23 -17.048 3.742 -3.021 1.00 0.00 N ATOM 0 H LYS A 23 -12.475 -0.863 -5.300 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.431 -0.914 -5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.445 1.365 -5.259 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.075 1.573 -5.870 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.014 1.037 -3.667 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.416 0.688 -3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.753 2.885 -2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.823 3.126 -3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.521 4.620 -4.198 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.249 3.191 -4.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.792 4.331 -3.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.429 2.796 -2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.724 4.181 -2.135 1.00 0.00 H new ATOM 319 N THR A 24 -15.758 -0.608 -7.610 1.00 0.00 N ATOM 320 CA THR A 24 -15.925 -0.749 -9.050 1.00 0.00 C ATOM 321 C THR A 24 -15.179 0.348 -9.800 1.00 0.00 C ATOM 322 O THR A 24 -15.652 1.481 -9.895 1.00 0.00 O ATOM 323 CB THR A 24 -17.413 -0.708 -9.449 1.00 0.00 C ATOM 324 OG1 THR A 24 -18.157 -1.644 -8.662 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.586 -1.028 -10.926 1.00 0.00 C ATOM 0 H THR A 24 -16.630 -0.491 -7.094 1.00 0.00 H new ATOM 0 HA THR A 24 -15.509 -1.719 -9.323 1.00 0.00 H new ATOM 0 HB THR A 24 -17.788 0.299 -9.266 1.00 0.00 H new ATOM 0 HG1 THR A 24 -19.102 -1.611 -8.920 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.644 -0.993 -11.184 1.00 0.00 H new ATOM 0 HG22 THR A 24 -17.042 -0.296 -11.523 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.195 -2.025 -11.131 1.00 0.00 H new ATOM 333 N VAL A 25 -14.011 0.005 -10.333 1.00 0.00 N ATOM 334 CA VAL A 25 -13.199 0.962 -11.077 1.00 0.00 C ATOM 335 C VAL A 25 -13.820 1.269 -12.435 1.00 0.00 C ATOM 336 O VAL A 25 -14.110 0.363 -13.216 1.00 0.00 O ATOM 337 CB VAL A 25 -11.766 0.438 -11.286 1.00 0.00 C ATOM 338 CG1 VAL A 25 -10.967 1.400 -12.153 1.00 0.00 C ATOM 339 CG2 VAL A 25 -11.079 0.218 -9.947 1.00 0.00 C ATOM 0 H VAL A 25 -13.605 -0.928 -10.264 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.161 1.875 -10.483 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.820 -0.520 -11.803 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.957 1.013 -12.290 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.451 1.502 -13.124 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.920 2.374 -11.667 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.067 -0.152 -10.114 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.035 1.161 -9.401 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.641 -0.512 -9.365 1.00 0.00 H new ATOM 349 N TYR A 26 -14.020 2.553 -12.711 1.00 0.00 N ATOM 350 CA TYR A 26 -14.607 2.981 -13.975 1.00 0.00 C ATOM 351 C TYR A 26 -13.545 3.075 -15.066 1.00 0.00 C ATOM 352 O TYR A 26 -12.345 3.127 -14.796 1.00 0.00 O ATOM 353 CB TYR A 26 -15.303 4.333 -13.806 1.00 0.00 C ATOM 354 CG TYR A 26 -16.767 4.221 -13.447 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.173 3.529 -12.313 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.745 4.805 -14.243 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.510 3.422 -11.981 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.084 4.705 -13.918 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.461 4.013 -12.786 1.00 0.00 C ATOM 360 OH TYR A 26 -20.794 3.910 -12.460 1.00 0.00 O ATOM 0 H TYR A 26 -13.784 3.316 -12.076 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.344 2.236 -14.275 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.790 4.901 -13.030 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.207 4.899 -14.732 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.431 3.066 -11.680 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.453 5.346 -15.131 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.808 2.879 -11.096 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -19.831 5.166 -14.547 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.332 4.383 -13.129 1.00 0.00 H new ATOM 370 N PRO A 27 -13.996 3.098 -16.329 1.00 0.00 N ATOM 371 CA PRO A 27 -13.102 3.188 -17.487 1.00 0.00 C ATOM 372 C PRO A 27 -12.431 4.553 -17.598 1.00 0.00 C ATOM 373 O PRO A 27 -11.681 4.811 -18.538 1.00 0.00 O ATOM 374 CB PRO A 27 -14.037 2.953 -18.676 1.00 0.00 C ATOM 375 CG PRO A 27 -15.381 3.373 -18.189 1.00 0.00 C ATOM 376 CD PRO A 27 -15.414 3.040 -16.723 1.00 0.00 C ATOM 0 HA PRO A 27 -12.281 2.473 -17.425 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.730 3.538 -19.543 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.035 1.906 -18.980 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.539 4.439 -18.350 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.172 2.849 -18.726 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.017 3.754 -16.162 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.841 2.053 -16.544 1.00 0.00 H new ATOM 384 N MET A 28 -12.707 5.422 -16.631 1.00 0.00 N ATOM 385 CA MET A 28 -12.128 6.761 -16.620 1.00 0.00 C ATOM 386 C MET A 28 -11.012 6.862 -15.585 1.00 0.00 C ATOM 387 O MET A 28 -10.079 7.649 -15.741 1.00 0.00 O ATOM 388 CB MET A 28 -13.208 7.804 -16.327 1.00 0.00 C ATOM 389 CG MET A 28 -12.684 9.034 -15.603 1.00 0.00 C ATOM 390 SD MET A 28 -13.672 10.506 -15.931 1.00 0.00 S ATOM 391 CE MET A 28 -13.829 11.182 -14.279 1.00 0.00 C ATOM 0 H MET A 28 -13.327 5.224 -15.846 1.00 0.00 H new ATOM 0 HA MET A 28 -11.704 6.955 -17.605 1.00 0.00 H new ATOM 0 HB2 MET A 28 -13.667 8.113 -17.266 1.00 0.00 H new ATOM 0 HB3 MET A 28 -13.992 7.344 -15.725 1.00 0.00 H new ATOM 0 HG2 MET A 28 -12.671 8.841 -14.530 1.00 0.00 H new ATOM 0 HG3 MET A 28 -11.653 9.218 -15.906 1.00 0.00 H new ATOM 0 HE1 MET A 28 -14.417 12.099 -14.316 1.00 0.00 H new ATOM 0 HE2 MET A 28 -14.327 10.457 -13.635 1.00 0.00 H new ATOM 0 HE3 MET A 28 -12.839 11.402 -13.880 1.00 0.00 H new ATOM 401 N GLU A 29 -11.116 6.061 -14.529 1.00 0.00 N ATOM 402 CA GLU A 29 -10.115 6.063 -13.468 1.00 0.00 C ATOM 403 C GLU A 29 -9.434 4.702 -13.361 1.00 0.00 C ATOM 404 O GLU A 29 -8.889 4.350 -12.315 1.00 0.00 O ATOM 405 CB GLU A 29 -10.759 6.430 -12.130 1.00 0.00 C ATOM 406 CG GLU A 29 -12.025 5.646 -11.828 1.00 0.00 C ATOM 407 CD GLU A 29 -12.849 6.272 -10.719 1.00 0.00 C ATOM 408 OE1 GLU A 29 -13.072 7.499 -10.766 1.00 0.00 O ATOM 409 OE2 GLU A 29 -13.271 5.533 -9.805 1.00 0.00 O ATOM 0 H GLU A 29 -11.882 5.403 -14.385 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.360 6.809 -13.716 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.038 6.261 -11.331 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.992 7.495 -12.129 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.631 5.579 -12.732 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.758 4.627 -11.547 1.00 0.00 H new ATOM 416 N ARG A 30 -9.469 3.942 -14.450 1.00 0.00 N ATOM 417 CA ARG A 30 -8.857 2.619 -14.479 1.00 0.00 C ATOM 418 C ARG A 30 -7.368 2.716 -14.801 1.00 0.00 C ATOM 419 O ARG A 30 -6.976 2.755 -15.968 1.00 0.00 O ATOM 420 CB ARG A 30 -9.556 1.732 -15.511 1.00 0.00 C ATOM 421 CG ARG A 30 -8.906 0.369 -15.683 1.00 0.00 C ATOM 422 CD ARG A 30 -9.422 -0.341 -16.925 1.00 0.00 C ATOM 423 NE ARG A 30 -8.922 -1.710 -17.019 1.00 0.00 N ATOM 424 CZ ARG A 30 -9.155 -2.508 -18.056 1.00 0.00 C ATOM 425 NH1 ARG A 30 -9.875 -2.074 -19.081 1.00 0.00 N ATOM 426 NH2 ARG A 30 -8.666 -3.741 -18.068 1.00 0.00 N ATOM 0 H ARG A 30 -9.915 4.220 -15.324 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.970 2.173 -13.491 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.596 1.594 -15.214 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.564 2.245 -16.473 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.825 0.486 -15.752 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.104 -0.244 -14.803 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.512 -0.353 -16.909 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.122 0.216 -17.812 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.364 -2.073 -16.247 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.251 -1.126 -19.075 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.053 -2.688 -19.876 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.111 -4.077 -17.281 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.845 -4.353 -18.864 1.00 0.00 H new ATOM 440 N LEU A 31 -6.545 2.754 -13.760 1.00 0.00 N ATOM 441 CA LEU A 31 -5.099 2.847 -13.931 1.00 0.00 C ATOM 442 C LEU A 31 -4.443 1.480 -13.768 1.00 0.00 C ATOM 443 O LEU A 31 -4.463 0.894 -12.684 1.00 0.00 O ATOM 444 CB LEU A 31 -4.508 3.832 -12.921 1.00 0.00 C ATOM 445 CG LEU A 31 -2.989 4.004 -12.961 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.606 5.442 -12.643 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.318 3.044 -11.990 1.00 0.00 C ATOM 0 H LEU A 31 -6.854 2.722 -12.788 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.900 3.208 -14.940 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.968 4.807 -13.082 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.791 3.508 -11.919 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.642 3.772 -13.968 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.521 5.545 -12.676 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.057 6.109 -13.377 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.965 5.702 -11.647 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.237 3.180 -12.032 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.670 3.245 -10.978 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.565 2.018 -12.263 1.00 0.00 H new ATOM 459 N LEU A 32 -3.860 0.977 -14.851 1.00 0.00 N ATOM 460 CA LEU A 32 -3.194 -0.321 -14.828 1.00 0.00 C ATOM 461 C LEU A 32 -1.846 -0.230 -14.121 1.00 0.00 C ATOM 462 O LEU A 32 -0.970 0.531 -14.531 1.00 0.00 O ATOM 463 CB LEU A 32 -3.002 -0.843 -16.253 1.00 0.00 C ATOM 464 CG LEU A 32 -3.026 -2.363 -16.421 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.977 -3.015 -15.534 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.410 -2.912 -16.104 1.00 0.00 C ATOM 0 H LEU A 32 -3.835 1.448 -15.755 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.826 -1.016 -14.275 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.782 -0.416 -16.883 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.049 -0.471 -16.629 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.791 -2.598 -17.459 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.009 -4.096 -15.667 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.989 -2.645 -15.807 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.180 -2.772 -14.491 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.409 -3.995 -16.229 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.672 -2.665 -15.075 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.141 -2.469 -16.781 1.00 0.00 H new ATOM 478 N ALA A 33 -1.686 -1.012 -13.059 1.00 0.00 N ATOM 479 CA ALA A 33 -0.442 -1.023 -12.298 1.00 0.00 C ATOM 480 C ALA A 33 -0.119 -2.425 -11.795 1.00 0.00 C ATOM 481 O ALA A 33 -0.808 -2.957 -10.926 1.00 0.00 O ATOM 482 CB ALA A 33 -0.529 -0.048 -11.133 1.00 0.00 C ATOM 0 H ALA A 33 -2.402 -1.647 -12.706 1.00 0.00 H new ATOM 0 HA ALA A 33 0.365 -0.709 -12.961 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.406 -0.066 -10.573 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.705 0.958 -11.513 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.350 -0.337 -10.477 1.00 0.00 H new ATOM 488 N ASN A 34 0.935 -3.018 -12.347 1.00 0.00 N ATOM 489 CA ASN A 34 1.349 -4.361 -11.954 1.00 0.00 C ATOM 490 C ASN A 34 0.328 -5.399 -12.407 1.00 0.00 C ATOM 491 O ASN A 34 0.035 -6.351 -11.684 1.00 0.00 O ATOM 492 CB ASN A 34 1.533 -4.437 -10.437 1.00 0.00 C ATOM 493 CG ASN A 34 2.588 -5.448 -10.033 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.460 -5.803 -10.826 1.00 0.00 O ATOM 495 ND2 ASN A 34 2.512 -5.918 -8.793 1.00 0.00 N ATOM 0 H ASN A 34 1.518 -2.591 -13.067 1.00 0.00 H new ATOM 0 HA ASN A 34 2.300 -4.578 -12.440 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.812 -3.454 -10.058 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.583 -4.701 -9.971 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.194 -6.602 -8.464 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.772 -5.595 -8.170 1.00 0.00 H new ATOM 502 N GLN A 35 -0.210 -5.209 -13.608 1.00 0.00 N ATOM 503 CA GLN A 35 -1.198 -6.130 -14.156 1.00 0.00 C ATOM 504 C GLN A 35 -2.430 -6.204 -13.259 1.00 0.00 C ATOM 505 O GLN A 35 -3.014 -7.272 -13.081 1.00 0.00 O ATOM 506 CB GLN A 35 -0.590 -7.523 -14.325 1.00 0.00 C ATOM 507 CG GLN A 35 0.658 -7.541 -15.191 1.00 0.00 C ATOM 508 CD GLN A 35 0.894 -8.887 -15.847 1.00 0.00 C ATOM 509 OE1 GLN A 35 1.573 -9.752 -15.292 1.00 0.00 O ATOM 510 NE2 GLN A 35 0.332 -9.073 -17.036 1.00 0.00 N ATOM 0 H GLN A 35 0.022 -4.426 -14.219 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.505 -5.755 -15.133 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.346 -7.925 -13.342 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.336 -8.185 -14.764 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.572 -6.776 -15.962 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.523 -7.282 -14.580 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.223 -8.329 -17.460 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.455 -9.959 -17.525 1.00 0.00 H new ATOM 519 N GLN A 36 -2.817 -5.063 -12.698 1.00 0.00 N ATOM 520 CA GLN A 36 -3.978 -5.001 -11.819 1.00 0.00 C ATOM 521 C GLN A 36 -4.650 -3.634 -11.901 1.00 0.00 C ATOM 522 O GLN A 36 -3.998 -2.625 -12.167 1.00 0.00 O ATOM 523 CB GLN A 36 -3.567 -5.294 -10.375 1.00 0.00 C ATOM 524 CG GLN A 36 -3.518 -6.777 -10.045 1.00 0.00 C ATOM 525 CD GLN A 36 -3.616 -7.048 -8.557 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.693 -7.706 -8.145 1.00 0.00 O flip ATOM 527 NE2 GLN A 36 -2.734 -6.669 -7.786 1.00 0.00 N flip ATOM 0 H GLN A 36 -2.344 -4.170 -12.836 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.691 -5.757 -12.147 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.586 -4.856 -10.189 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.268 -4.803 -9.700 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.334 -7.286 -10.558 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.589 -7.200 -10.427 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.923 -6.166 -8.146 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.814 -6.858 -6.787 1.00 0.00 H new ATOM 536 N VAL A 37 -5.960 -3.609 -11.673 1.00 0.00 N ATOM 537 CA VAL A 37 -6.721 -2.366 -11.721 1.00 0.00 C ATOM 538 C VAL A 37 -6.479 -1.526 -10.472 1.00 0.00 C ATOM 539 O VAL A 37 -6.760 -1.960 -9.354 1.00 0.00 O ATOM 540 CB VAL A 37 -8.230 -2.638 -11.859 1.00 0.00 C ATOM 541 CG1 VAL A 37 -9.000 -1.331 -11.973 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.502 -3.532 -13.059 1.00 0.00 C ATOM 0 H VAL A 37 -6.516 -4.435 -11.453 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.377 -1.817 -12.597 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.572 -3.156 -10.963 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.065 -1.543 -12.070 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.830 -0.729 -11.080 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.658 -0.783 -12.851 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.574 -3.714 -13.142 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.146 -3.042 -13.966 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.981 -4.481 -12.931 1.00 0.00 H new ATOM 552 N PHE A 38 -5.958 -0.320 -10.669 1.00 0.00 N ATOM 553 CA PHE A 38 -5.677 0.583 -9.559 1.00 0.00 C ATOM 554 C PHE A 38 -6.295 1.957 -9.805 1.00 0.00 C ATOM 555 O PHE A 38 -6.429 2.393 -10.949 1.00 0.00 O ATOM 556 CB PHE A 38 -4.167 0.720 -9.353 1.00 0.00 C ATOM 557 CG PHE A 38 -3.564 -0.412 -8.572 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.567 -0.393 -7.186 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.994 -1.494 -9.223 1.00 0.00 C ATOM 560 CE1 PHE A 38 -3.011 -1.433 -6.465 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.437 -2.537 -8.507 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.447 -2.507 -7.126 1.00 0.00 C ATOM 0 H PHE A 38 -5.722 0.055 -11.588 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.122 0.160 -8.659 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.679 0.780 -10.326 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.962 1.657 -8.836 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.008 0.443 -6.664 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.985 -1.523 -10.303 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.017 -1.406 -5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.995 -3.374 -9.027 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.015 -3.322 -6.564 1.00 0.00 H new ATOM 572 N HIS A 39 -6.670 2.633 -8.724 1.00 0.00 N ATOM 573 CA HIS A 39 -7.274 3.957 -8.821 1.00 0.00 C ATOM 574 C HIS A 39 -6.202 5.040 -8.883 1.00 0.00 C ATOM 575 O HIS A 39 -5.310 5.092 -8.035 1.00 0.00 O ATOM 576 CB HIS A 39 -8.201 4.207 -7.631 1.00 0.00 C ATOM 577 CG HIS A 39 -9.620 3.801 -7.881 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.475 3.393 -6.878 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.336 3.743 -9.029 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.653 3.100 -7.399 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.595 3.304 -8.702 1.00 0.00 N ATOM 0 H HIS A 39 -6.566 2.286 -7.771 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.858 3.996 -9.740 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.823 3.662 -6.766 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.174 5.267 -7.377 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.235 3.328 -5.889 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.982 3.995 -10.018 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.517 2.753 -6.852 1.00 0.00 H new ATOM 589 N ILE A 40 -6.294 5.901 -9.891 1.00 0.00 N ATOM 590 CA ILE A 40 -5.332 6.982 -10.062 1.00 0.00 C ATOM 591 C ILE A 40 -5.011 7.649 -8.728 1.00 0.00 C ATOM 592 O ILE A 40 -3.965 8.279 -8.573 1.00 0.00 O ATOM 593 CB ILE A 40 -5.851 8.048 -11.044 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.707 7.558 -12.486 1.00 0.00 C ATOM 595 CG2 ILE A 40 -5.104 9.359 -10.847 1.00 0.00 C ATOM 596 CD1 ILE A 40 -6.937 6.848 -13.008 1.00 0.00 C ATOM 0 H ILE A 40 -7.025 5.871 -10.602 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.425 6.535 -10.470 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.908 8.221 -10.843 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.488 8.409 -13.130 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.854 6.883 -12.548 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.482 10.102 -11.549 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.254 9.713 -9.827 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.040 9.202 -11.024 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.764 6.528 -14.036 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.145 5.977 -12.387 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.789 7.527 -12.978 1.00 0.00 H new ATOM 608 N SER A 41 -5.917 7.503 -7.767 1.00 0.00 N ATOM 609 CA SER A 41 -5.732 8.092 -6.446 1.00 0.00 C ATOM 610 C SER A 41 -5.163 7.068 -5.469 1.00 0.00 C ATOM 611 O SER A 41 -4.148 7.313 -4.817 1.00 0.00 O ATOM 612 CB SER A 41 -7.061 8.636 -5.916 1.00 0.00 C ATOM 613 OG SER A 41 -7.520 9.718 -6.707 1.00 0.00 O ATOM 0 H SER A 41 -6.787 6.982 -7.878 1.00 0.00 H new ATOM 0 HA SER A 41 -5.022 8.914 -6.538 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.807 7.842 -5.912 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.938 8.963 -4.883 1.00 0.00 H new ATOM 0 HG SER A 41 -8.371 10.047 -6.349 1.00 0.00 H new ATOM 619 N CYS A 42 -5.824 5.920 -5.373 1.00 0.00 N ATOM 620 CA CYS A 42 -5.387 4.857 -4.476 1.00 0.00 C ATOM 621 C CYS A 42 -3.923 4.504 -4.725 1.00 0.00 C ATOM 622 O CYS A 42 -3.192 4.153 -3.799 1.00 0.00 O ATOM 623 CB CYS A 42 -6.261 3.614 -4.660 1.00 0.00 C ATOM 624 SG CYS A 42 -8.011 3.865 -4.221 1.00 0.00 S ATOM 0 H CYS A 42 -6.666 5.702 -5.906 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.488 5.215 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.201 3.291 -5.699 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.857 2.805 -4.051 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.669 2.760 -4.413 1.00 0.00 H new ATOM 629 N PHE A 43 -3.502 4.601 -5.982 1.00 0.00 N ATOM 630 CA PHE A 43 -2.126 4.291 -6.353 1.00 0.00 C ATOM 631 C PHE A 43 -1.141 5.102 -5.515 1.00 0.00 C ATOM 632 O PHE A 43 -0.663 6.152 -5.944 1.00 0.00 O ATOM 633 CB PHE A 43 -1.901 4.573 -7.840 1.00 0.00 C ATOM 634 CG PHE A 43 -0.808 3.742 -8.448 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.752 2.376 -8.226 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.164 4.328 -9.243 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.254 1.610 -8.784 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.172 3.567 -9.805 1.00 0.00 C ATOM 639 CZ PHE A 43 1.216 2.205 -9.576 1.00 0.00 C ATOM 0 H PHE A 43 -4.094 4.892 -6.760 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.954 3.232 -6.161 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.829 4.390 -8.381 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.659 5.628 -7.969 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.503 1.904 -7.610 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.134 5.392 -9.426 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.288 0.546 -8.601 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.924 4.036 -10.422 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.001 1.607 -10.015 1.00 0.00 H new ATOM 649 N ARG A 44 -0.844 4.606 -4.318 1.00 0.00 N ATOM 650 CA ARG A 44 0.082 5.284 -3.419 1.00 0.00 C ATOM 651 C ARG A 44 0.972 4.278 -2.696 1.00 0.00 C ATOM 652 O ARG A 44 0.738 3.071 -2.754 1.00 0.00 O ATOM 653 CB ARG A 44 -0.688 6.126 -2.400 1.00 0.00 C ATOM 654 CG ARG A 44 -1.772 6.993 -3.019 1.00 0.00 C ATOM 655 CD ARG A 44 -2.647 7.636 -1.955 1.00 0.00 C ATOM 656 NE ARG A 44 -3.448 8.732 -2.494 1.00 0.00 N ATOM 657 CZ ARG A 44 -2.971 9.953 -2.708 1.00 0.00 C ATOM 658 NH1 ARG A 44 -1.705 10.233 -2.431 1.00 0.00 N ATOM 659 NH2 ARG A 44 -3.762 10.898 -3.201 1.00 0.00 N ATOM 0 H ARG A 44 -1.231 3.738 -3.949 1.00 0.00 H new ATOM 0 HA ARG A 44 0.716 5.939 -4.017 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.142 5.463 -1.663 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.014 6.765 -1.865 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.313 7.769 -3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.390 6.387 -3.682 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.307 6.883 -1.524 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.019 8.010 -1.146 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.426 8.550 -2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.094 9.510 -2.052 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.342 11.172 -2.597 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.737 10.687 -3.416 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.395 11.836 -3.365 1.00 0.00 H new ATOM 673 N CYS A 45 1.996 4.784 -2.015 1.00 0.00 N ATOM 674 CA CYS A 45 2.922 3.931 -1.281 1.00 0.00 C ATOM 675 C CYS A 45 2.257 3.347 -0.038 1.00 0.00 C ATOM 676 O CYS A 45 1.486 4.025 0.642 1.00 0.00 O ATOM 677 CB CYS A 45 4.169 4.723 -0.881 1.00 0.00 C ATOM 678 SG CYS A 45 5.342 3.789 0.154 1.00 0.00 S ATOM 0 H CYS A 45 2.205 5.781 -1.957 1.00 0.00 H new ATOM 0 HA CYS A 45 3.215 3.109 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.682 5.054 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.860 5.619 -0.343 1.00 0.00 H new ATOM 0 HG CYS A 45 6.539 4.272 -0.003 1.00 0.00 H new ATOM 683 N SER A 46 2.560 2.086 0.252 1.00 0.00 N ATOM 684 CA SER A 46 1.989 1.410 1.410 1.00 0.00 C ATOM 685 C SER A 46 2.798 1.711 2.669 1.00 0.00 C ATOM 686 O SER A 46 2.739 0.970 3.650 1.00 0.00 O ATOM 687 CB SER A 46 1.939 -0.101 1.172 1.00 0.00 C ATOM 688 OG SER A 46 0.892 -0.700 1.915 1.00 0.00 O ATOM 0 H SER A 46 3.198 1.512 -0.299 1.00 0.00 H new ATOM 0 HA SER A 46 0.975 1.782 1.553 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.796 -0.300 0.110 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.892 -0.549 1.455 1.00 0.00 H new ATOM 0 HG SER A 46 0.880 -1.665 1.744 1.00 0.00 H new ATOM 694 N TYR A 47 3.553 2.803 2.631 1.00 0.00 N ATOM 695 CA TYR A 47 4.376 3.202 3.767 1.00 0.00 C ATOM 696 C TYR A 47 4.106 4.654 4.151 1.00 0.00 C ATOM 697 O TYR A 47 3.782 4.954 5.301 1.00 0.00 O ATOM 698 CB TYR A 47 5.858 3.017 3.439 1.00 0.00 C ATOM 699 CG TYR A 47 6.750 2.994 4.660 1.00 0.00 C ATOM 700 CD1 TYR A 47 6.876 4.114 5.473 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.467 1.854 5.000 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.690 4.098 6.589 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.283 1.829 6.115 1.00 0.00 C ATOM 704 CZ TYR A 47 8.391 2.953 6.906 1.00 0.00 C ATOM 705 OH TYR A 47 9.203 2.933 8.017 1.00 0.00 O ATOM 0 H TYR A 47 3.612 3.427 1.827 1.00 0.00 H new ATOM 0 HA TYR A 47 4.116 2.566 4.613 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.986 2.085 2.888 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.179 3.824 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.328 5.012 5.228 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.385 0.972 4.382 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.777 4.977 7.210 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.833 0.934 6.365 1.00 0.00 H new ATOM 0 HH TYR A 47 9.624 2.052 8.099 1.00 0.00 H new ATOM 715 N CYS A 48 4.243 5.551 3.181 1.00 0.00 N ATOM 716 CA CYS A 48 4.015 6.972 3.415 1.00 0.00 C ATOM 717 C CYS A 48 2.662 7.405 2.856 1.00 0.00 C ATOM 718 O CYS A 48 2.191 8.508 3.129 1.00 0.00 O ATOM 719 CB CYS A 48 5.131 7.801 2.777 1.00 0.00 C ATOM 720 SG CYS A 48 5.544 7.306 1.073 1.00 0.00 S ATOM 0 H CYS A 48 4.511 5.319 2.225 1.00 0.00 H new ATOM 0 HA CYS A 48 4.015 7.142 4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.835 8.850 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.026 7.722 3.394 1.00 0.00 H new ATOM 0 HG CYS A 48 5.577 6.009 0.994 1.00 0.00 H new ATOM 725 N ASN A 49 2.043 6.527 2.073 1.00 0.00 N ATOM 726 CA ASN A 49 0.745 6.818 1.475 1.00 0.00 C ATOM 727 C ASN A 49 0.849 7.977 0.488 1.00 0.00 C ATOM 728 O ASN A 49 -0.067 8.790 0.372 1.00 0.00 O ATOM 729 CB ASN A 49 -0.277 7.151 2.564 1.00 0.00 C ATOM 730 CG ASN A 49 -1.646 7.469 1.993 1.00 0.00 C ATOM 731 OD1 ASN A 49 -2.176 8.561 2.195 1.00 0.00 O ATOM 732 ND2 ASN A 49 -2.225 6.513 1.276 1.00 0.00 N ATOM 0 H ASN A 49 2.419 5.609 1.838 1.00 0.00 H new ATOM 0 HA ASN A 49 0.414 5.932 0.934 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -0.359 6.309 3.251 1.00 0.00 H new ATOM 0 HB3 ASN A 49 0.079 8.002 3.144 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.146 6.669 0.867 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -1.748 5.622 1.134 1.00 0.00 H new ATOM 739 N ASN A 50 1.970 8.044 -0.221 1.00 0.00 N ATOM 740 CA ASN A 50 2.194 9.103 -1.199 1.00 0.00 C ATOM 741 C ASN A 50 1.806 8.640 -2.601 1.00 0.00 C ATOM 742 O ASN A 50 2.012 7.481 -2.963 1.00 0.00 O ATOM 743 CB ASN A 50 3.660 9.541 -1.182 1.00 0.00 C ATOM 744 CG ASN A 50 3.912 10.678 -0.211 1.00 0.00 C ATOM 745 OD1 ASN A 50 3.161 11.653 -0.172 1.00 0.00 O ATOM 746 ND2 ASN A 50 4.973 10.558 0.578 1.00 0.00 N ATOM 0 H ASN A 50 2.738 7.378 -0.137 1.00 0.00 H new ATOM 0 HA ASN A 50 1.565 9.951 -0.929 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.287 8.691 -0.913 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.956 9.851 -2.184 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.193 11.292 1.251 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.568 9.732 0.511 1.00 0.00 H new ATOM 753 N LYS A 51 1.245 9.553 -3.385 1.00 0.00 N ATOM 754 CA LYS A 51 0.830 9.241 -4.748 1.00 0.00 C ATOM 755 C LYS A 51 2.039 8.961 -5.634 1.00 0.00 C ATOM 756 O LYS A 51 3.130 9.480 -5.396 1.00 0.00 O ATOM 757 CB LYS A 51 0.013 10.396 -5.331 1.00 0.00 C ATOM 758 CG LYS A 51 -0.756 10.023 -6.587 1.00 0.00 C ATOM 759 CD LYS A 51 -2.199 9.666 -6.271 1.00 0.00 C ATOM 760 CE LYS A 51 -3.107 10.883 -6.358 1.00 0.00 C ATOM 761 NZ LYS A 51 -3.131 11.460 -7.731 1.00 0.00 N ATOM 0 H LYS A 51 1.067 10.516 -3.100 1.00 0.00 H new ATOM 0 HA LYS A 51 0.210 8.345 -4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.689 10.750 -4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.683 11.226 -5.558 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.732 10.855 -7.290 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.270 9.179 -7.075 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.546 8.901 -6.966 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.258 9.238 -5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -4.119 10.603 -6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.768 11.641 -5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.049 11.919 -7.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.370 12.163 -7.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.991 10.702 -8.429 1.00 0.00 H new ATOM 775 N LEU A 52 1.839 8.139 -6.658 1.00 0.00 N ATOM 776 CA LEU A 52 2.913 7.791 -7.582 1.00 0.00 C ATOM 777 C LEU A 52 2.423 7.831 -9.026 1.00 0.00 C ATOM 778 O LEU A 52 1.254 8.114 -9.288 1.00 0.00 O ATOM 779 CB LEU A 52 3.462 6.401 -7.257 1.00 0.00 C ATOM 780 CG LEU A 52 3.725 6.112 -5.778 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.579 4.626 -5.490 1.00 0.00 C ATOM 782 CD2 LEU A 52 5.109 6.602 -5.377 1.00 0.00 C ATOM 0 H LEU A 52 0.943 7.701 -6.870 1.00 0.00 H new ATOM 0 HA LEU A 52 3.710 8.526 -7.467 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.759 5.658 -7.632 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.394 6.263 -7.805 1.00 0.00 H new ATOM 0 HG LEU A 52 2.985 6.650 -5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.770 4.440 -4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.567 4.305 -5.738 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.295 4.067 -6.092 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.279 6.388 -4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.863 6.092 -5.977 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.177 7.677 -5.545 1.00 0.00 H new ATOM 794 N SER A 53 3.325 7.545 -9.960 1.00 0.00 N ATOM 795 CA SER A 53 2.986 7.550 -11.378 1.00 0.00 C ATOM 796 C SER A 53 3.626 6.364 -12.094 1.00 0.00 C ATOM 797 O SER A 53 4.695 5.892 -11.705 1.00 0.00 O ATOM 798 CB SER A 53 3.440 8.858 -12.028 1.00 0.00 C ATOM 799 OG SER A 53 2.683 9.956 -11.547 1.00 0.00 O ATOM 0 H SER A 53 4.296 7.307 -9.760 1.00 0.00 H new ATOM 0 HA SER A 53 1.903 7.465 -11.468 1.00 0.00 H new ATOM 0 HB2 SER A 53 4.497 9.023 -11.821 1.00 0.00 H new ATOM 0 HB3 SER A 53 3.334 8.786 -13.110 1.00 0.00 H new ATOM 0 HG SER A 53 2.993 10.780 -11.976 1.00 0.00 H new ATOM 805 N LEU A 54 2.964 5.888 -13.142 1.00 0.00 N ATOM 806 CA LEU A 54 3.467 4.757 -13.915 1.00 0.00 C ATOM 807 C LEU A 54 4.907 4.997 -14.358 1.00 0.00 C ATOM 808 O LEU A 54 5.163 5.774 -15.276 1.00 0.00 O ATOM 809 CB LEU A 54 2.579 4.513 -15.136 1.00 0.00 C ATOM 810 CG LEU A 54 1.102 4.241 -14.849 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.311 4.166 -16.146 1.00 0.00 C ATOM 812 CD2 LEU A 54 0.942 2.957 -14.049 1.00 0.00 C ATOM 0 H LEU A 54 2.078 6.267 -13.477 1.00 0.00 H new ATOM 0 HA LEU A 54 3.446 3.874 -13.276 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.647 5.383 -15.789 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.983 3.666 -15.690 1.00 0.00 H new ATOM 0 HG LEU A 54 0.709 5.066 -14.255 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.738 3.972 -15.922 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.399 5.112 -16.681 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.705 3.361 -16.766 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.116 2.779 -13.854 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.352 2.121 -14.616 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.475 3.049 -13.103 1.00 0.00 H new ATOM 824 N GLY A 55 5.844 4.322 -13.699 1.00 0.00 N ATOM 825 CA GLY A 55 7.246 4.474 -14.040 1.00 0.00 C ATOM 826 C GLY A 55 8.126 4.638 -12.817 1.00 0.00 C ATOM 827 O GLY A 55 9.244 4.123 -12.773 1.00 0.00 O ATOM 0 H GLY A 55 5.657 3.673 -12.935 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.575 3.603 -14.607 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.367 5.341 -14.690 1.00 0.00 H new ATOM 831 N THR A 56 7.623 5.358 -11.820 1.00 0.00 N ATOM 832 CA THR A 56 8.372 5.591 -10.591 1.00 0.00 C ATOM 833 C THR A 56 7.939 4.628 -9.492 1.00 0.00 C ATOM 834 O THR A 56 8.763 4.149 -8.713 1.00 0.00 O ATOM 835 CB THR A 56 8.193 7.037 -10.090 1.00 0.00 C ATOM 836 OG1 THR A 56 6.837 7.250 -9.683 1.00 0.00 O ATOM 837 CG2 THR A 56 8.565 8.036 -11.175 1.00 0.00 C ATOM 0 H THR A 56 6.699 5.790 -11.839 1.00 0.00 H new ATOM 0 HA THR A 56 9.423 5.422 -10.825 1.00 0.00 H new ATOM 0 HB THR A 56 8.856 7.187 -9.238 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.732 8.171 -9.364 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.430 9.050 -10.798 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.607 7.891 -11.462 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.925 7.884 -12.044 1.00 0.00 H new ATOM 845 N TYR A 57 6.642 4.346 -9.436 1.00 0.00 N ATOM 846 CA TYR A 57 6.100 3.439 -8.431 1.00 0.00 C ATOM 847 C TYR A 57 6.830 2.100 -8.455 1.00 0.00 C ATOM 848 O TYR A 57 7.406 1.712 -9.470 1.00 0.00 O ATOM 849 CB TYR A 57 4.604 3.222 -8.664 1.00 0.00 C ATOM 850 CG TYR A 57 4.300 2.193 -9.729 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.172 2.561 -11.062 1.00 0.00 C ATOM 852 CD2 TYR A 57 4.142 0.852 -9.402 1.00 0.00 C ATOM 853 CE1 TYR A 57 3.894 1.624 -12.039 1.00 0.00 C ATOM 854 CE2 TYR A 57 3.866 -0.092 -10.372 1.00 0.00 C ATOM 855 CZ TYR A 57 3.742 0.299 -11.688 1.00 0.00 C ATOM 856 OH TYR A 57 3.466 -0.638 -12.658 1.00 0.00 O ATOM 0 H TYR A 57 5.947 4.732 -10.075 1.00 0.00 H new ATOM 0 HA TYR A 57 6.246 3.894 -7.451 1.00 0.00 H new ATOM 0 HB2 TYR A 57 4.140 2.911 -7.728 1.00 0.00 H new ATOM 0 HB3 TYR A 57 4.147 4.171 -8.946 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.292 3.598 -11.340 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.237 0.542 -8.372 1.00 0.00 H new ATOM 0 HE1 TYR A 57 3.796 1.927 -13.071 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.748 -1.131 -10.101 1.00 0.00 H new ATOM 0 HH TYR A 57 3.390 -1.524 -12.245 1.00 0.00 H new ATOM 866 N ALA A 58 6.799 1.397 -7.327 1.00 0.00 N ATOM 867 CA ALA A 58 7.455 0.099 -7.218 1.00 0.00 C ATOM 868 C ALA A 58 6.630 -0.862 -6.369 1.00 0.00 C ATOM 869 O ALA A 58 6.530 -0.702 -5.153 1.00 0.00 O ATOM 870 CB ALA A 58 8.850 0.260 -6.633 1.00 0.00 C ATOM 0 H ALA A 58 6.327 1.704 -6.477 1.00 0.00 H new ATOM 0 HA ALA A 58 7.540 -0.323 -8.219 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.328 -0.717 -6.557 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.444 0.905 -7.280 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.779 0.707 -5.641 1.00 0.00 H new ATOM 876 N SER A 59 6.041 -1.862 -7.018 1.00 0.00 N ATOM 877 CA SER A 59 5.222 -2.847 -6.323 1.00 0.00 C ATOM 878 C SER A 59 6.041 -4.085 -5.971 1.00 0.00 C ATOM 879 O SER A 59 6.632 -4.721 -6.844 1.00 0.00 O ATOM 880 CB SER A 59 4.022 -3.244 -7.186 1.00 0.00 C ATOM 881 OG SER A 59 4.438 -3.944 -8.346 1.00 0.00 O ATOM 0 H SER A 59 6.116 -2.011 -8.024 1.00 0.00 H new ATOM 0 HA SER A 59 4.863 -2.396 -5.398 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.343 -3.868 -6.605 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.467 -2.352 -7.475 1.00 0.00 H new ATOM 0 HG SER A 59 5.319 -4.344 -8.188 1.00 0.00 H new ATOM 887 N LEU A 60 6.073 -4.420 -4.686 1.00 0.00 N ATOM 888 CA LEU A 60 6.820 -5.581 -4.216 1.00 0.00 C ATOM 889 C LEU A 60 5.875 -6.702 -3.794 1.00 0.00 C ATOM 890 O LEU A 60 5.446 -6.765 -2.641 1.00 0.00 O ATOM 891 CB LEU A 60 7.723 -5.192 -3.045 1.00 0.00 C ATOM 892 CG LEU A 60 8.626 -6.297 -2.497 1.00 0.00 C ATOM 893 CD1 LEU A 60 9.656 -6.709 -3.537 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.311 -5.841 -1.217 1.00 0.00 C ATOM 0 H LEU A 60 5.590 -3.904 -3.951 1.00 0.00 H new ATOM 0 HA LEU A 60 7.438 -5.942 -5.038 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.352 -4.359 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.094 -4.828 -2.233 1.00 0.00 H new ATOM 0 HG LEU A 60 8.007 -7.164 -2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.290 -7.496 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.147 -7.078 -4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.271 -5.849 -3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 60 9.950 -6.640 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.917 -4.959 -1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.557 -5.597 -0.468 1.00 0.00 H new ATOM 906 N HIS A 61 5.556 -7.586 -4.734 1.00 0.00 N ATOM 907 CA HIS A 61 4.664 -8.707 -4.458 1.00 0.00 C ATOM 908 C HIS A 61 3.222 -8.230 -4.310 1.00 0.00 C ATOM 909 O HIS A 61 2.409 -8.876 -3.651 1.00 0.00 O ATOM 910 CB HIS A 61 5.105 -9.437 -3.189 1.00 0.00 C ATOM 911 CG HIS A 61 6.572 -9.734 -3.148 1.00 0.00 C ATOM 912 ND1 HIS A 61 7.579 -9.336 -3.961 1.00 0.00 N flip ATOM 913 CD2 HIS A 61 7.152 -10.531 -2.184 1.00 0.00 C flip ATOM 914 CE1 HIS A 61 8.737 -9.894 -3.477 1.00 0.00 C flip ATOM 915 NE2 HIS A 61 8.452 -10.611 -2.404 1.00 0.00 N flip ATOM 0 H HIS A 61 5.902 -7.548 -5.693 1.00 0.00 H new ATOM 0 HA HIS A 61 4.716 -9.396 -5.301 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.841 -8.832 -2.321 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.551 -10.372 -3.106 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.625 -11.015 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.721 -9.767 -3.904 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.122 -11.136 -1.842 1.00 0.00 H new ATOM 924 N GLY A 62 2.913 -7.094 -4.928 1.00 0.00 N ATOM 925 CA GLY A 62 1.570 -6.550 -4.851 1.00 0.00 C ATOM 926 C GLY A 62 1.512 -5.258 -4.060 1.00 0.00 C ATOM 927 O GLY A 62 0.697 -4.382 -4.348 1.00 0.00 O ATOM 0 H GLY A 62 3.569 -6.541 -5.480 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.195 -6.372 -5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.910 -7.285 -4.390 1.00 0.00 H new ATOM 931 N ARG A 63 2.377 -5.140 -3.058 1.00 0.00 N ATOM 932 CA ARG A 63 2.418 -3.948 -2.221 1.00 0.00 C ATOM 933 C ARG A 63 3.108 -2.797 -2.948 1.00 0.00 C ATOM 934 O ARG A 63 4.262 -2.913 -3.359 1.00 0.00 O ATOM 935 CB ARG A 63 3.146 -4.245 -0.908 1.00 0.00 C ATOM 936 CG ARG A 63 2.410 -5.227 -0.012 1.00 0.00 C ATOM 937 CD ARG A 63 2.799 -5.050 1.447 1.00 0.00 C ATOM 938 NE ARG A 63 2.201 -6.073 2.301 1.00 0.00 N ATOM 939 CZ ARG A 63 2.600 -7.339 2.321 1.00 0.00 C ATOM 940 NH1 ARG A 63 3.593 -7.737 1.538 1.00 0.00 N ATOM 941 NH2 ARG A 63 2.006 -8.211 3.126 1.00 0.00 N ATOM 0 H ARG A 63 3.059 -5.856 -2.806 1.00 0.00 H new ATOM 0 HA ARG A 63 1.392 -3.654 -2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.135 -4.643 -1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.294 -3.311 -0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.335 -5.086 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 63 2.632 -6.246 -0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.884 -5.089 1.540 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.485 -4.064 1.789 1.00 0.00 H new ATOM 0 HE ARG A 63 1.435 -5.800 2.916 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.053 -7.070 0.918 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.898 -8.710 1.555 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.242 -7.909 3.730 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.314 -9.183 3.140 1.00 0.00 H new ATOM 955 N ILE A 64 2.392 -1.688 -3.102 1.00 0.00 N ATOM 956 CA ILE A 64 2.935 -0.517 -3.778 1.00 0.00 C ATOM 957 C ILE A 64 3.880 0.257 -2.864 1.00 0.00 C ATOM 958 O ILE A 64 3.609 0.428 -1.676 1.00 0.00 O ATOM 959 CB ILE A 64 1.815 0.426 -4.257 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.644 -0.382 -4.819 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.349 1.393 -5.303 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.030 -1.289 -5.966 1.00 0.00 C ATOM 0 H ILE A 64 1.435 -1.576 -2.768 1.00 0.00 H new ATOM 0 HA ILE A 64 3.488 -0.881 -4.644 1.00 0.00 H new ATOM 0 HB ILE A 64 1.457 1.004 -3.405 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.212 -0.984 -4.020 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.132 0.305 -5.155 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.546 2.053 -5.632 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.154 1.988 -4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 64 2.730 0.832 -6.156 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.150 -1.830 -6.314 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.434 -0.691 -6.783 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.784 -2.000 -5.629 1.00 0.00 H new ATOM 974 N TYR A 65 4.988 0.724 -3.428 1.00 0.00 N ATOM 975 CA TYR A 65 5.974 1.479 -2.664 1.00 0.00 C ATOM 976 C TYR A 65 6.596 2.581 -3.517 1.00 0.00 C ATOM 977 O TYR A 65 6.860 2.389 -4.705 1.00 0.00 O ATOM 978 CB TYR A 65 7.067 0.547 -2.139 1.00 0.00 C ATOM 979 CG TYR A 65 6.647 -0.257 -0.929 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.717 0.285 0.348 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.180 -1.559 -1.063 1.00 0.00 C ATOM 982 CE1 TYR A 65 6.335 -0.446 1.457 1.00 0.00 C ATOM 983 CE2 TYR A 65 5.795 -2.297 0.039 1.00 0.00 C ATOM 984 CZ TYR A 65 5.874 -1.736 1.297 1.00 0.00 C ATOM 985 OH TYR A 65 5.492 -2.468 2.398 1.00 0.00 O ATOM 0 H TYR A 65 5.226 0.593 -4.411 1.00 0.00 H new ATOM 0 HA TYR A 65 5.464 1.942 -1.819 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.363 -0.137 -2.935 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.946 1.139 -1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.076 1.295 0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.117 -2.001 -2.046 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.397 -0.010 2.443 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.434 -3.308 -0.083 1.00 0.00 H new ATOM 0 HH TYR A 65 5.191 -3.356 2.112 1.00 0.00 H new ATOM 995 N CYS A 66 6.830 3.735 -2.902 1.00 0.00 N ATOM 996 CA CYS A 66 7.422 4.869 -3.602 1.00 0.00 C ATOM 997 C CYS A 66 8.889 4.603 -3.927 1.00 0.00 C ATOM 998 O CYS A 66 9.480 3.640 -3.437 1.00 0.00 O ATOM 999 CB CYS A 66 7.297 6.138 -2.757 1.00 0.00 C ATOM 1000 SG CYS A 66 8.171 6.057 -1.161 1.00 0.00 S ATOM 0 H CYS A 66 6.619 3.910 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 66 6.881 5.009 -4.538 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.684 6.982 -3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.241 6.336 -2.571 1.00 0.00 H new ATOM 0 HG CYS A 66 7.384 6.473 -0.214 1.00 0.00 H new ATOM 1005 N LYS A 67 9.470 5.462 -4.757 1.00 0.00 N ATOM 1006 CA LYS A 67 10.868 5.322 -5.147 1.00 0.00 C ATOM 1007 C LYS A 67 11.783 5.385 -3.928 1.00 0.00 C ATOM 1008 O LYS A 67 12.614 4.506 -3.699 1.00 0.00 O ATOM 1009 CB LYS A 67 11.253 6.418 -6.144 1.00 0.00 C ATOM 1010 CG LYS A 67 11.048 6.020 -7.595 1.00 0.00 C ATOM 1011 CD LYS A 67 12.101 5.025 -8.055 1.00 0.00 C ATOM 1012 CE LYS A 67 11.791 4.487 -9.443 1.00 0.00 C ATOM 1013 NZ LYS A 67 12.439 5.300 -10.510 1.00 0.00 N ATOM 0 H LYS A 67 8.994 6.263 -5.173 1.00 0.00 H new ATOM 0 HA LYS A 67 10.991 4.348 -5.621 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.664 7.311 -5.934 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.299 6.683 -5.993 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.056 5.584 -7.717 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.085 6.908 -8.226 1.00 0.00 H new ATOM 0 HD2 LYS A 67 13.079 5.505 -8.060 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.156 4.198 -7.347 1.00 0.00 H new ATOM 0 HE2 LYS A 67 12.131 3.454 -9.516 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.712 4.479 -9.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 12.204 4.901 -11.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.096 6.280 -10.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 13.471 5.287 -10.378 1.00 0.00 H new ATOM 1027 N PRO A 68 11.626 6.447 -3.124 1.00 0.00 N ATOM 1028 CA PRO A 68 12.428 6.649 -1.913 1.00 0.00 C ATOM 1029 C PRO A 68 12.495 5.396 -1.047 1.00 0.00 C ATOM 1030 O PRO A 68 13.565 4.818 -0.856 1.00 0.00 O ATOM 1031 CB PRO A 68 11.685 7.767 -1.178 1.00 0.00 C ATOM 1032 CG PRO A 68 10.971 8.516 -2.250 1.00 0.00 C ATOM 1033 CD PRO A 68 10.654 7.533 -3.335 1.00 0.00 C ATOM 0 HA PRO A 68 13.465 6.889 -2.146 1.00 0.00 H new ATOM 0 HB2 PRO A 68 10.987 7.363 -0.445 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.377 8.413 -0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.059 8.969 -1.862 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.591 9.326 -2.633 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.628 7.172 -3.259 1.00 0.00 H new ATOM 0 HD3 PRO A 68 10.763 7.980 -4.323 1.00 0.00 H new ATOM 1041 N HIS A 69 11.345 4.979 -0.526 1.00 0.00 N ATOM 1042 CA HIS A 69 11.274 3.793 0.319 1.00 0.00 C ATOM 1043 C HIS A 69 11.751 2.557 -0.438 1.00 0.00 C ATOM 1044 O HIS A 69 12.603 1.811 0.046 1.00 0.00 O ATOM 1045 CB HIS A 69 9.844 3.580 0.816 1.00 0.00 C ATOM 1046 CG HIS A 69 9.471 4.466 1.965 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.195 4.953 2.156 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.214 4.952 2.986 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.170 5.701 3.245 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.383 5.716 3.768 1.00 0.00 N ATOM 0 H HIS A 69 10.450 5.445 -0.674 1.00 0.00 H new ATOM 0 HA HIS A 69 11.929 3.948 1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.152 3.756 -0.007 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.724 2.539 1.116 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.266 4.772 3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.305 6.213 3.640 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.658 6.214 4.615 1.00 0.00 H new ATOM 1058 N PHE A 70 11.196 2.346 -1.627 1.00 0.00 N ATOM 1059 CA PHE A 70 11.563 1.200 -2.450 1.00 0.00 C ATOM 1060 C PHE A 70 13.080 1.068 -2.552 1.00 0.00 C ATOM 1061 O PHE A 70 13.600 0.000 -2.872 1.00 0.00 O ATOM 1062 CB PHE A 70 10.956 1.333 -3.848 1.00 0.00 C ATOM 1063 CG PHE A 70 11.422 0.276 -4.807 1.00 0.00 C ATOM 1064 CD1 PHE A 70 10.873 -0.995 -4.779 1.00 0.00 C ATOM 1065 CD2 PHE A 70 12.410 0.555 -5.738 1.00 0.00 C ATOM 1066 CE1 PHE A 70 11.302 -1.970 -5.660 1.00 0.00 C ATOM 1067 CE2 PHE A 70 12.842 -0.416 -6.623 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.287 -1.679 -6.584 1.00 0.00 C ATOM 0 H PHE A 70 10.490 2.954 -2.042 1.00 0.00 H new ATOM 0 HA PHE A 70 11.168 0.302 -1.975 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.870 1.288 -3.769 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.206 2.314 -4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 70 10.101 -1.227 -4.061 1.00 0.00 H new ATOM 0 HD2 PHE A 70 12.847 1.542 -5.773 1.00 0.00 H new ATOM 0 HE1 PHE A 70 10.868 -2.958 -5.626 1.00 0.00 H new ATOM 0 HE2 PHE A 70 13.613 -0.186 -7.344 1.00 0.00 H new ATOM 0 HZ PHE A 70 12.622 -2.439 -7.275 1.00 0.00 H new ATOM 1078 N ASN A 71 13.783 2.163 -2.279 1.00 0.00 N ATOM 1079 CA ASN A 71 15.240 2.170 -2.342 1.00 0.00 C ATOM 1080 C ASN A 71 15.844 1.764 -1.001 1.00 0.00 C ATOM 1081 O ASN A 71 16.946 1.219 -0.946 1.00 0.00 O ATOM 1082 CB ASN A 71 15.746 3.557 -2.743 1.00 0.00 C ATOM 1083 CG ASN A 71 17.142 3.837 -2.219 1.00 0.00 C ATOM 1084 OD1 ASN A 71 18.091 3.120 -2.537 1.00 0.00 O ATOM 1085 ND2 ASN A 71 17.273 4.883 -1.412 1.00 0.00 N ATOM 0 H ASN A 71 13.368 3.056 -2.012 1.00 0.00 H new ATOM 0 HA ASN A 71 15.551 1.445 -3.095 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.745 3.641 -3.830 1.00 0.00 H new ATOM 0 HB3 ASN A 71 15.060 4.315 -2.364 1.00 0.00 H new ATOM 0 HD21 ASN A 71 18.188 5.120 -1.029 1.00 0.00 H new ATOM 0 HD22 ASN A 71 16.459 5.450 -1.175 1.00 0.00 H new ATOM 1092 N GLN A 72 15.114 2.033 0.077 1.00 0.00 N ATOM 1093 CA GLN A 72 15.579 1.696 1.417 1.00 0.00 C ATOM 1094 C GLN A 72 15.115 0.299 1.818 1.00 0.00 C ATOM 1095 O GLN A 72 15.929 -0.605 2.012 1.00 0.00 O ATOM 1096 CB GLN A 72 15.072 2.725 2.429 1.00 0.00 C ATOM 1097 CG GLN A 72 15.415 2.381 3.870 1.00 0.00 C ATOM 1098 CD GLN A 72 16.760 2.934 4.297 1.00 0.00 C ATOM 1099 OE1 GLN A 72 17.105 4.073 3.981 1.00 0.00 O ATOM 1100 NE2 GLN A 72 17.529 2.128 5.020 1.00 0.00 N ATOM 0 H GLN A 72 14.199 2.483 0.048 1.00 0.00 H new ATOM 0 HA GLN A 72 16.669 1.710 1.411 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.495 3.700 2.186 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.990 2.814 2.333 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.640 2.774 4.528 1.00 0.00 H new ATOM 0 HG3 GLN A 72 15.417 1.298 3.990 1.00 0.00 H new ATOM 0 HE21 GLN A 72 17.203 1.191 5.259 1.00 0.00 H new ATOM 0 HE22 GLN A 72 18.445 2.446 5.336 1.00 0.00 H new ATOM 1109 N LEU A 73 13.803 0.130 1.942 1.00 0.00 N ATOM 1110 CA LEU A 73 13.231 -1.157 2.321 1.00 0.00 C ATOM 1111 C LEU A 73 13.827 -2.286 1.485 1.00 0.00 C ATOM 1112 O LEU A 73 13.898 -3.431 1.930 1.00 0.00 O ATOM 1113 CB LEU A 73 11.711 -1.131 2.153 1.00 0.00 C ATOM 1114 CG LEU A 73 10.986 0.056 2.789 1.00 0.00 C ATOM 1115 CD1 LEU A 73 9.544 0.121 2.308 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.040 -0.038 4.307 1.00 0.00 C ATOM 0 H LEU A 73 13.116 0.868 1.786 1.00 0.00 H new ATOM 0 HA LEU A 73 13.472 -1.339 3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.483 -1.142 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.303 -2.049 2.576 1.00 0.00 H new ATOM 0 HG LEU A 73 11.491 0.972 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.044 0.972 2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.527 0.236 1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.027 -0.798 2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.519 0.815 4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.560 -0.961 4.632 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.079 -0.035 4.635 1.00 0.00 H new ATOM 1128 N PHE A 74 14.256 -1.953 0.272 1.00 0.00 N ATOM 1129 CA PHE A 74 14.847 -2.938 -0.626 1.00 0.00 C ATOM 1130 C PHE A 74 16.369 -2.827 -0.629 1.00 0.00 C ATOM 1131 O PHE A 74 17.070 -3.727 -0.167 1.00 0.00 O ATOM 1132 CB PHE A 74 14.308 -2.753 -2.046 1.00 0.00 C ATOM 1133 CG PHE A 74 12.808 -2.777 -2.126 1.00 0.00 C ATOM 1134 CD1 PHE A 74 12.049 -1.867 -1.408 1.00 0.00 C ATOM 1135 CD2 PHE A 74 12.158 -3.709 -2.918 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.669 -1.885 -1.480 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.778 -3.732 -2.994 1.00 0.00 C ATOM 1138 CZ PHE A 74 10.033 -2.820 -2.273 1.00 0.00 C ATOM 0 H PHE A 74 14.205 -1.009 -0.111 1.00 0.00 H new ATOM 0 HA PHE A 74 14.573 -3.930 -0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.670 -1.804 -2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.711 -3.540 -2.684 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.541 -1.135 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.736 -4.426 -3.483 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.089 -1.169 -0.917 1.00 0.00 H new ATOM 0 HE2 PHE A 74 10.283 -4.463 -3.617 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.955 -2.838 -2.329 1.00 0.00 H new