USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 473 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 28 TYR OH : rot 130:sc= -2.41 USER MOD Set 1.2: A 68 HIS : no HD1:sc= -0.199 X(o=-2.6,f=-2.4) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0135 K(o=-0.014,f=-1.6) USER MOD Single : A 30 ASN : amide:sc= 0.304 K(o=0.3,f=-3.6!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.0248 USER MOD Single : A 36 SER OG : rot 25:sc= 1.17 USER MOD Single : A 37 ASN : amide:sc= -0.14 K(o=-0.14,f=-1) USER MOD Single : A 43 LYS NZ :NH3+ -178:sc= 0.117 (180deg=0.109) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc=-0.000872 (180deg=-0.178) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -2.85 K(o=-2.8,f=-4.5!) USER MOD Single : A 62 HIS : no HE2:sc= -11.2! C(o=-11!,f=-16!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -1.020 -8.694 -6.916 1.00 0.00 N ATOM 177 CA CYS A 12 -0.245 -8.846 -8.143 1.00 0.00 C ATOM 178 C CYS A 12 0.743 -9.997 -7.998 1.00 0.00 C ATOM 179 O CYS A 12 0.766 -10.692 -6.984 1.00 0.00 O ATOM 180 CB CYS A 12 0.543 -7.573 -8.441 1.00 0.00 C ATOM 181 SG CYS A 12 -0.585 -6.162 -8.569 1.00 0.00 S ATOM 0 HA CYS A 12 -0.941 -9.047 -8.957 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.274 -7.395 -7.652 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.100 -7.689 -9.371 1.00 0.00 H new ATOM 186 N PHE A 13 1.573 -10.176 -9.019 1.00 0.00 N ATOM 187 CA PHE A 13 2.581 -11.232 -8.994 1.00 0.00 C ATOM 188 C PHE A 13 3.923 -10.638 -8.583 1.00 0.00 C ATOM 189 O PHE A 13 4.698 -11.250 -7.849 1.00 0.00 O ATOM 190 CB PHE A 13 2.719 -11.878 -10.381 1.00 0.00 C ATOM 191 CG PHE A 13 2.604 -13.382 -10.265 1.00 0.00 C ATOM 192 CD1 PHE A 13 3.429 -14.081 -9.376 1.00 0.00 C ATOM 193 CD2 PHE A 13 1.674 -14.074 -11.050 1.00 0.00 C ATOM 194 CE1 PHE A 13 3.321 -15.473 -9.269 1.00 0.00 C ATOM 195 CE2 PHE A 13 1.566 -15.466 -10.943 1.00 0.00 C ATOM 196 CZ PHE A 13 2.390 -16.165 -10.053 1.00 0.00 C ATOM 0 H PHE A 13 1.570 -9.610 -9.868 1.00 0.00 H new ATOM 0 HA PHE A 13 2.273 -11.994 -8.278 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.946 -11.496 -11.048 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.680 -11.611 -10.822 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.148 -13.547 -8.773 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.040 -13.534 -11.738 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.956 -16.013 -8.582 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.847 -16.000 -11.547 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.308 -17.239 -9.971 1.00 0.00 H new ATOM 206 N SER A 14 4.182 -9.431 -9.076 1.00 0.00 N ATOM 207 CA SER A 14 5.427 -8.741 -8.770 1.00 0.00 C ATOM 208 C SER A 14 5.140 -7.433 -8.039 1.00 0.00 C ATOM 209 O SER A 14 4.422 -6.570 -8.544 1.00 0.00 O ATOM 210 CB SER A 14 6.187 -8.431 -10.056 1.00 0.00 C ATOM 211 OG SER A 14 7.584 -8.447 -9.794 1.00 0.00 O ATOM 0 H SER A 14 3.549 -8.914 -9.686 1.00 0.00 H new ATOM 0 HA SER A 14 6.030 -9.390 -8.135 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.941 -9.166 -10.823 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.889 -7.456 -10.441 1.00 0.00 H new ATOM 0 HG SER A 14 8.074 -8.250 -10.620 1.00 0.00 H new ATOM 217 N PHE A 15 5.702 -7.297 -6.842 1.00 0.00 N ATOM 218 CA PHE A 15 5.488 -6.089 -6.047 1.00 0.00 C ATOM 219 C PHE A 15 6.648 -5.117 -6.243 1.00 0.00 C ATOM 220 O PHE A 15 7.570 -5.376 -7.016 1.00 0.00 O ATOM 221 CB PHE A 15 5.379 -6.439 -4.555 1.00 0.00 C ATOM 222 CG PHE A 15 4.003 -6.998 -4.204 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.205 -7.653 -5.162 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.534 -6.868 -2.891 1.00 0.00 C ATOM 225 CE1 PHE A 15 1.958 -8.169 -4.805 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.283 -7.383 -2.535 1.00 0.00 C ATOM 227 CZ PHE A 15 1.495 -8.035 -3.491 1.00 0.00 C ATOM 0 H PHE A 15 6.301 -7.997 -6.404 1.00 0.00 H new ATOM 0 HA PHE A 15 4.559 -5.625 -6.379 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.145 -7.170 -4.296 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.573 -5.548 -3.957 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.559 -7.756 -6.177 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.140 -6.368 -2.150 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.350 -8.672 -5.543 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.925 -7.278 -1.522 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.530 -8.434 -3.215 1.00 0.00 H new ATOM 237 N ALA A 16 6.591 -3.995 -5.531 1.00 0.00 N ATOM 238 CA ALA A 16 7.644 -2.988 -5.630 1.00 0.00 C ATOM 239 C ALA A 16 8.652 -3.159 -4.492 1.00 0.00 C ATOM 240 O ALA A 16 9.091 -2.189 -3.874 1.00 0.00 O ATOM 241 CB ALA A 16 7.038 -1.582 -5.568 1.00 0.00 C ATOM 0 H ALA A 16 5.836 -3.761 -4.886 1.00 0.00 H new ATOM 0 HA ALA A 16 8.156 -3.118 -6.583 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.833 -0.840 -5.643 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.339 -1.450 -6.394 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.510 -1.455 -4.623 1.00 0.00 H new ATOM 247 N GLU A 17 9.014 -4.410 -4.222 1.00 0.00 N ATOM 248 CA GLU A 17 9.969 -4.703 -3.156 1.00 0.00 C ATOM 249 C GLU A 17 11.367 -4.919 -3.734 1.00 0.00 C ATOM 250 O GLU A 17 12.134 -5.751 -3.249 1.00 0.00 O ATOM 251 CB GLU A 17 9.545 -5.957 -2.388 1.00 0.00 C ATOM 252 CG GLU A 17 8.598 -5.564 -1.252 1.00 0.00 C ATOM 253 CD GLU A 17 8.284 -6.792 -0.405 1.00 0.00 C ATOM 254 OE1 GLU A 17 8.075 -7.847 -0.979 1.00 0.00 O ATOM 255 OE2 GLU A 17 8.257 -6.658 0.808 1.00 0.00 O ATOM 0 H GLU A 17 8.666 -5.229 -4.720 1.00 0.00 H new ATOM 0 HA GLU A 17 9.987 -3.851 -2.477 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.052 -6.659 -3.061 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.422 -6.464 -1.986 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.055 -4.790 -0.635 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.678 -5.145 -1.660 1.00 0.00 H new ATOM 262 N GLN A 18 11.689 -4.157 -4.775 1.00 0.00 N ATOM 263 CA GLN A 18 12.997 -4.271 -5.413 1.00 0.00 C ATOM 264 C GLN A 18 13.757 -2.952 -5.307 1.00 0.00 C ATOM 265 O GLN A 18 14.708 -2.826 -4.535 1.00 0.00 O ATOM 266 CB GLN A 18 12.844 -4.646 -6.889 1.00 0.00 C ATOM 267 CG GLN A 18 12.390 -6.103 -7.002 1.00 0.00 C ATOM 268 CD GLN A 18 10.869 -6.157 -7.102 1.00 0.00 C ATOM 269 OE1 GLN A 18 10.183 -6.402 -6.109 1.00 0.00 O ATOM 270 NE2 GLN A 18 10.296 -5.941 -8.254 1.00 0.00 N ATOM 0 H GLN A 18 11.070 -3.461 -5.191 1.00 0.00 H new ATOM 0 HA GLN A 18 13.556 -5.053 -4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.118 -3.990 -7.368 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.791 -4.508 -7.410 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.839 -6.568 -7.880 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.728 -6.669 -6.134 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.864 -5.738 -9.076 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.280 -5.975 -8.332 1.00 0.00 H new ATOM 279 N GLU A 19 13.323 -1.969 -6.090 1.00 0.00 N ATOM 280 CA GLU A 19 13.964 -0.656 -6.082 1.00 0.00 C ATOM 281 C GLU A 19 13.249 0.288 -7.048 1.00 0.00 C ATOM 282 O GLU A 19 13.804 0.707 -8.066 1.00 0.00 O ATOM 283 CB GLU A 19 15.438 -0.776 -6.487 1.00 0.00 C ATOM 284 CG GLU A 19 16.229 0.386 -5.881 1.00 0.00 C ATOM 285 CD GLU A 19 17.541 0.560 -6.641 1.00 0.00 C ATOM 286 OE1 GLU A 19 17.498 0.578 -7.860 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.567 0.671 -5.992 1.00 0.00 O ATOM 0 H GLU A 19 12.536 -2.054 -6.734 1.00 0.00 H new ATOM 0 HA GLU A 19 13.903 -0.253 -5.071 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.845 -1.726 -6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 19 15.530 -0.766 -7.573 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.643 1.304 -5.931 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.430 0.193 -4.827 1.00 0.00 H new ATOM 294 N ILE A 20 12.003 0.618 -6.718 1.00 0.00 N ATOM 295 CA ILE A 20 11.216 1.513 -7.561 1.00 0.00 C ATOM 296 C ILE A 20 11.222 2.942 -6.978 1.00 0.00 C ATOM 297 O ILE A 20 10.825 3.141 -5.831 1.00 0.00 O ATOM 298 CB ILE A 20 9.771 0.998 -7.687 1.00 0.00 C ATOM 299 CG1 ILE A 20 8.996 1.878 -8.674 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.067 1.019 -6.325 1.00 0.00 C ATOM 301 CD1 ILE A 20 9.064 1.259 -10.072 1.00 0.00 C ATOM 0 H ILE A 20 11.521 0.284 -5.883 1.00 0.00 H new ATOM 0 HA ILE A 20 11.666 1.538 -8.554 1.00 0.00 H new ATOM 0 HB ILE A 20 9.800 -0.029 -8.050 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.958 1.972 -8.356 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.417 2.883 -8.689 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.047 0.651 -6.437 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.608 0.381 -5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.045 2.039 -5.943 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.513 1.885 -10.774 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.105 1.188 -10.388 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.623 0.262 -10.051 1.00 0.00 H new ATOM 313 N PRO A 21 11.676 3.956 -7.744 1.00 0.00 N ATOM 314 CA PRO A 21 11.716 5.344 -7.251 1.00 0.00 C ATOM 315 C PRO A 21 10.409 6.098 -7.494 1.00 0.00 C ATOM 316 O PRO A 21 9.409 5.516 -7.918 1.00 0.00 O ATOM 317 CB PRO A 21 12.838 5.944 -8.089 1.00 0.00 C ATOM 318 CG PRO A 21 12.944 5.109 -9.364 1.00 0.00 C ATOM 319 CD PRO A 21 12.180 3.801 -9.127 1.00 0.00 C ATOM 0 HA PRO A 21 11.867 5.401 -6.173 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.625 6.986 -8.328 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.779 5.929 -7.540 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.523 5.650 -10.212 1.00 0.00 H new ATOM 0 HG3 PRO A 21 13.988 4.905 -9.602 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.366 3.674 -9.841 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.829 2.931 -9.225 1.00 0.00 H new ATOM 327 N LEU A 22 10.433 7.403 -7.228 1.00 0.00 N ATOM 328 CA LEU A 22 9.249 8.237 -7.428 1.00 0.00 C ATOM 329 C LEU A 22 9.125 8.671 -8.886 1.00 0.00 C ATOM 330 O LEU A 22 8.037 8.987 -9.355 1.00 0.00 O ATOM 331 CB LEU A 22 9.293 9.484 -6.539 1.00 0.00 C ATOM 332 CG LEU A 22 8.813 9.288 -5.096 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.370 8.783 -5.107 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.698 8.269 -4.383 1.00 0.00 C ATOM 0 H LEU A 22 11.251 7.902 -6.877 1.00 0.00 H new ATOM 0 HA LEU A 22 8.383 7.634 -7.156 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.318 9.854 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.684 10.260 -7.003 1.00 0.00 H new ATOM 0 HG LEU A 22 8.869 10.241 -4.569 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.026 8.643 -4.082 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.733 9.513 -5.607 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.321 7.833 -5.640 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.349 8.137 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.650 7.315 -4.908 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.728 8.626 -4.372 1.00 0.00 H new ATOM 346 N ARG A 23 10.244 8.677 -9.609 1.00 0.00 N ATOM 347 CA ARG A 23 10.208 9.064 -11.017 1.00 0.00 C ATOM 348 C ARG A 23 9.378 8.063 -11.832 1.00 0.00 C ATOM 349 O ARG A 23 8.964 8.356 -12.954 1.00 0.00 O ATOM 350 CB ARG A 23 11.623 9.139 -11.598 1.00 0.00 C ATOM 351 CG ARG A 23 12.331 7.797 -11.409 1.00 0.00 C ATOM 352 CD ARG A 23 13.655 7.807 -12.173 1.00 0.00 C ATOM 353 NE ARG A 23 14.237 6.463 -12.217 1.00 0.00 N ATOM 354 CZ ARG A 23 13.793 5.521 -13.061 1.00 0.00 C ATOM 355 NH1 ARG A 23 12.808 5.762 -13.893 1.00 0.00 N ATOM 356 NH2 ARG A 23 14.352 4.341 -13.056 1.00 0.00 N ATOM 0 H ARG A 23 11.166 8.425 -9.253 1.00 0.00 H new ATOM 0 HA ARG A 23 9.745 10.049 -11.078 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.578 9.391 -12.657 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.187 9.931 -11.105 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.512 7.615 -10.350 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.698 6.986 -11.768 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.493 8.172 -13.187 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.352 8.495 -11.694 1.00 0.00 H new ATOM 0 HE ARG A 23 15.005 6.237 -11.585 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.365 6.680 -13.906 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.485 5.031 -14.527 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.119 4.143 -12.414 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.021 3.617 -13.694 1.00 0.00 H new ATOM 370 N ALA A 24 9.134 6.878 -11.257 1.00 0.00 N ATOM 371 CA ALA A 24 8.350 5.853 -11.941 1.00 0.00 C ATOM 372 C ALA A 24 6.958 5.744 -11.322 1.00 0.00 C ATOM 373 O ALA A 24 5.976 5.456 -12.008 1.00 0.00 O ATOM 374 CB ALA A 24 9.047 4.494 -11.834 1.00 0.00 C ATOM 0 H ALA A 24 9.466 6.611 -10.330 1.00 0.00 H new ATOM 0 HA ALA A 24 8.260 6.139 -12.989 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.452 3.739 -12.348 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.033 4.554 -12.294 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.152 4.221 -10.784 1.00 0.00 H new ATOM 380 N ILE A 25 6.887 5.980 -10.014 1.00 0.00 N ATOM 381 CA ILE A 25 5.619 5.911 -9.294 1.00 0.00 C ATOM 382 C ILE A 25 5.013 7.311 -9.187 1.00 0.00 C ATOM 383 O ILE A 25 5.692 8.310 -9.403 1.00 0.00 O ATOM 384 CB ILE A 25 5.828 5.325 -7.890 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.683 4.051 -7.979 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.472 4.974 -7.277 1.00 0.00 C ATOM 387 CD1 ILE A 25 6.987 3.522 -6.571 1.00 0.00 C ATOM 0 H ILE A 25 7.690 6.220 -9.433 1.00 0.00 H new ATOM 0 HA ILE A 25 4.938 5.261 -9.843 1.00 0.00 H new ATOM 0 HB ILE A 25 6.336 6.062 -7.268 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.157 3.290 -8.556 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.614 4.264 -8.505 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.620 4.558 -6.280 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.860 5.873 -7.208 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.968 4.240 -7.905 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.593 2.619 -6.645 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.531 4.280 -6.007 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.053 3.291 -6.060 1.00 0.00 H new ATOM 399 N LEU A 26 3.723 7.375 -8.883 1.00 0.00 N ATOM 400 CA LEU A 26 3.042 8.667 -8.787 1.00 0.00 C ATOM 401 C LEU A 26 2.240 8.811 -7.494 1.00 0.00 C ATOM 402 O LEU A 26 2.148 9.901 -6.931 1.00 0.00 O ATOM 403 CB LEU A 26 2.095 8.849 -9.970 1.00 0.00 C ATOM 404 CG LEU A 26 2.780 8.998 -11.331 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.726 9.276 -12.400 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.771 10.164 -11.278 1.00 0.00 C ATOM 0 H LEU A 26 3.132 6.564 -8.701 1.00 0.00 H new ATOM 0 HA LEU A 26 3.819 9.432 -8.793 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.421 7.993 -10.011 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.480 9.731 -9.791 1.00 0.00 H new ATOM 0 HG LEU A 26 3.313 8.079 -11.574 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.211 9.383 -13.370 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.018 8.448 -12.437 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.195 10.196 -12.157 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.259 10.271 -12.247 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.238 11.084 -11.037 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.522 9.969 -10.513 1.00 0.00 H new ATOM 418 N CYS A 27 1.637 7.719 -7.042 1.00 0.00 N ATOM 419 CA CYS A 27 0.820 7.762 -5.830 1.00 0.00 C ATOM 420 C CYS A 27 0.744 6.362 -5.206 1.00 0.00 C ATOM 421 O CYS A 27 0.941 5.360 -5.888 1.00 0.00 O ATOM 422 CB CYS A 27 -0.594 8.266 -6.205 1.00 0.00 C ATOM 423 SG CYS A 27 -1.760 8.105 -4.834 1.00 0.00 S ATOM 0 H CYS A 27 1.695 6.803 -7.487 1.00 0.00 H new ATOM 0 HA CYS A 27 1.264 8.439 -5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.537 9.311 -6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.963 7.703 -7.062 1.00 0.00 H new ATOM 428 N TYR A 28 0.437 6.302 -3.907 1.00 0.00 N ATOM 429 CA TYR A 28 0.320 5.011 -3.236 1.00 0.00 C ATOM 430 C TYR A 28 -1.007 4.905 -2.476 1.00 0.00 C ATOM 431 O TYR A 28 -1.626 5.911 -2.129 1.00 0.00 O ATOM 432 CB TYR A 28 1.542 4.747 -2.321 1.00 0.00 C ATOM 433 CG TYR A 28 1.282 5.062 -0.854 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.717 6.287 -0.484 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.616 4.117 0.127 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.484 6.568 0.868 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.383 4.397 1.479 1.00 0.00 C ATOM 438 CZ TYR A 28 0.817 5.623 1.849 1.00 0.00 C ATOM 439 OH TYR A 28 0.584 5.902 3.179 1.00 0.00 O ATOM 0 H TYR A 28 0.269 7.114 -3.313 1.00 0.00 H new ATOM 0 HA TYR A 28 0.316 4.229 -3.996 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.836 3.701 -2.413 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.383 5.346 -2.670 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.461 7.015 -1.240 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.053 3.172 -0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.048 7.513 1.155 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.639 3.669 2.235 1.00 0.00 H new ATOM 0 HH TYR A 28 0.102 5.155 3.590 1.00 0.00 H new ATOM 449 N ARG A 29 -1.424 3.669 -2.225 1.00 0.00 N ATOM 450 CA ARG A 29 -2.673 3.426 -1.505 1.00 0.00 C ATOM 451 C ARG A 29 -2.690 2.014 -0.925 1.00 0.00 C ATOM 452 O ARG A 29 -2.444 1.034 -1.629 1.00 0.00 O ATOM 453 CB ARG A 29 -3.881 3.604 -2.435 1.00 0.00 C ATOM 454 CG ARG A 29 -3.659 2.832 -3.745 1.00 0.00 C ATOM 455 CD ARG A 29 -4.730 1.747 -3.901 1.00 0.00 C ATOM 456 NE ARG A 29 -5.928 2.294 -4.541 1.00 0.00 N ATOM 457 CZ ARG A 29 -7.110 1.661 -4.502 1.00 0.00 C ATOM 458 NH1 ARG A 29 -7.246 0.516 -3.878 1.00 0.00 N ATOM 459 NH2 ARG A 29 -8.142 2.196 -5.094 1.00 0.00 N ATOM 0 H ARG A 29 -0.923 2.826 -2.505 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.736 4.152 -0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.785 3.246 -1.942 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.032 4.662 -2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.698 3.517 -4.592 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.668 2.379 -3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.337 0.923 -4.497 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.987 1.339 -2.923 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.862 3.185 -5.032 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.445 0.091 -3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.153 0.050 -3.859 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.046 3.087 -5.580 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.045 1.723 -5.070 1.00 0.00 H new ATOM 473 N ASN A 30 -2.982 1.925 0.370 1.00 0.00 N ATOM 474 CA ASN A 30 -3.029 0.630 1.047 1.00 0.00 C ATOM 475 C ASN A 30 -4.288 -0.133 0.655 1.00 0.00 C ATOM 476 O ASN A 30 -5.406 0.344 0.844 1.00 0.00 O ATOM 477 CB ASN A 30 -3.015 0.820 2.565 1.00 0.00 C ATOM 478 CG ASN A 30 -4.139 1.768 2.970 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.110 2.953 2.639 1.00 0.00 O ATOM 480 ND2 ASN A 30 -5.137 1.312 3.675 1.00 0.00 N ATOM 0 H ASN A 30 -3.188 2.725 0.968 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.151 0.061 0.743 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.139 -0.141 3.064 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.053 1.223 2.883 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.894 1.938 3.952 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.161 0.330 3.949 1.00 0.00 H new ATOM 487 N THR A 31 -4.094 -1.332 0.110 1.00 0.00 N ATOM 488 CA THR A 31 -5.223 -2.157 -0.302 1.00 0.00 C ATOM 489 C THR A 31 -5.666 -3.060 0.847 1.00 0.00 C ATOM 490 O THR A 31 -5.035 -3.106 1.902 1.00 0.00 O ATOM 491 CB THR A 31 -4.858 -3.020 -1.518 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.969 -3.832 -1.868 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.657 -3.913 -1.193 1.00 0.00 C ATOM 0 H THR A 31 -3.177 -1.748 -0.054 1.00 0.00 H new ATOM 0 HA THR A 31 -6.041 -1.491 -0.577 1.00 0.00 H new ATOM 0 HB THR A 31 -4.598 -2.368 -2.352 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.740 -4.383 -2.645 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.409 -4.520 -2.064 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.802 -3.291 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.904 -4.565 -0.355 1.00 0.00 H new ATOM 501 N SER A 32 -6.765 -3.772 0.626 1.00 0.00 N ATOM 502 CA SER A 32 -7.307 -4.675 1.641 1.00 0.00 C ATOM 503 C SER A 32 -6.288 -5.738 2.029 1.00 0.00 C ATOM 504 O SER A 32 -5.172 -5.776 1.510 1.00 0.00 O ATOM 505 CB SER A 32 -8.547 -5.385 1.101 1.00 0.00 C ATOM 506 OG SER A 32 -9.690 -4.567 1.311 1.00 0.00 O ATOM 0 H SER A 32 -7.298 -3.744 -0.243 1.00 0.00 H new ATOM 0 HA SER A 32 -7.558 -4.074 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.426 -5.593 0.038 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.676 -6.345 1.601 1.00 0.00 H new ATOM 0 HG SER A 32 -10.486 -5.021 0.963 1.00 0.00 H new ATOM 512 N SER A 33 -6.708 -6.627 2.927 1.00 0.00 N ATOM 513 CA SER A 33 -5.850 -7.725 3.361 1.00 0.00 C ATOM 514 C SER A 33 -6.116 -8.978 2.511 1.00 0.00 C ATOM 515 O SER A 33 -5.727 -10.086 2.880 1.00 0.00 O ATOM 516 CB SER A 33 -6.105 -8.057 4.831 1.00 0.00 C ATOM 517 OG SER A 33 -5.749 -6.938 5.633 1.00 0.00 O ATOM 0 H SER A 33 -7.629 -6.609 3.364 1.00 0.00 H new ATOM 0 HA SER A 33 -4.813 -7.412 3.236 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.155 -8.308 4.982 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.522 -8.930 5.125 1.00 0.00 H new ATOM 0 HG SER A 33 -5.913 -7.146 6.576 1.00 0.00 H new ATOM 523 N ILE A 34 -6.785 -8.785 1.363 1.00 0.00 N ATOM 524 CA ILE A 34 -7.109 -9.882 0.449 1.00 0.00 C ATOM 525 C ILE A 34 -5.875 -10.734 0.155 1.00 0.00 C ATOM 526 O ILE A 34 -5.933 -11.964 0.173 1.00 0.00 O ATOM 527 CB ILE A 34 -7.672 -9.296 -0.868 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.884 -10.398 -1.929 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.711 -8.240 -1.432 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.351 -10.810 -1.949 1.00 0.00 C ATOM 0 H ILE A 34 -7.112 -7.872 1.048 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.855 -10.522 0.919 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.635 -8.839 -0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.584 -10.034 -2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.256 -11.260 -1.704 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.118 -7.835 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.589 -7.435 -0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.743 -8.699 -1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.500 -11.588 -2.698 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.635 -11.191 -0.968 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.968 -9.946 -2.195 1.00 0.00 H new ATOM 542 N CYS A 35 -4.774 -10.067 -0.139 1.00 0.00 N ATOM 543 CA CYS A 35 -3.537 -10.773 -0.467 1.00 0.00 C ATOM 544 C CYS A 35 -3.137 -11.733 0.652 1.00 0.00 C ATOM 545 O CYS A 35 -3.150 -12.952 0.475 1.00 0.00 O ATOM 546 CB CYS A 35 -2.400 -9.778 -0.712 1.00 0.00 C ATOM 547 SG CYS A 35 -2.875 -8.569 -1.981 1.00 0.00 S ATOM 0 H CYS A 35 -4.705 -9.050 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.717 -11.348 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.154 -9.262 0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.503 -10.312 -1.027 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.898 -7.733 -2.172 1.00 0.00 H new ATOM 552 N SER A 36 -2.787 -11.174 1.802 1.00 0.00 N ATOM 553 CA SER A 36 -2.388 -11.990 2.947 1.00 0.00 C ATOM 554 C SER A 36 -2.047 -11.101 4.139 1.00 0.00 C ATOM 555 O SER A 36 -2.797 -11.026 5.111 1.00 0.00 O ATOM 556 CB SER A 36 -1.171 -12.852 2.601 1.00 0.00 C ATOM 557 OG SER A 36 -1.612 -14.095 2.069 1.00 0.00 O ATOM 0 H SER A 36 -2.770 -10.168 1.969 1.00 0.00 H new ATOM 0 HA SER A 36 -3.225 -12.639 3.203 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.540 -12.337 1.877 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.564 -13.019 3.491 1.00 0.00 H new ATOM 0 HG SER A 36 -2.502 -13.984 1.674 1.00 0.00 H new ATOM 563 N ASN A 37 -0.906 -10.426 4.046 1.00 0.00 N ATOM 564 CA ASN A 37 -0.467 -9.540 5.117 1.00 0.00 C ATOM 565 C ASN A 37 0.149 -8.276 4.529 1.00 0.00 C ATOM 566 O ASN A 37 1.042 -8.341 3.683 1.00 0.00 O ATOM 567 CB ASN A 37 0.568 -10.236 6.004 1.00 0.00 C ATOM 568 CG ASN A 37 -0.096 -11.386 6.752 1.00 0.00 C ATOM 569 OD1 ASN A 37 -1.177 -11.225 7.319 1.00 0.00 O ATOM 570 ND2 ASN A 37 0.493 -12.551 6.789 1.00 0.00 N ATOM 0 H ASN A 37 -0.274 -10.475 3.247 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.336 -9.280 5.721 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.391 -10.611 5.396 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.993 -9.525 6.712 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.057 -13.327 7.287 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.389 -12.685 6.319 1.00 0.00 H new ATOM 577 N GLU A 38 -0.341 -7.126 4.983 1.00 0.00 N ATOM 578 CA GLU A 38 0.165 -5.844 4.494 1.00 0.00 C ATOM 579 C GLU A 38 -0.051 -5.721 2.987 1.00 0.00 C ATOM 580 O GLU A 38 0.821 -6.066 2.190 1.00 0.00 O ATOM 581 CB GLU A 38 1.659 -5.705 4.800 1.00 0.00 C ATOM 582 CG GLU A 38 1.854 -5.473 6.300 1.00 0.00 C ATOM 583 CD GLU A 38 1.267 -4.120 6.688 1.00 0.00 C ATOM 584 OE1 GLU A 38 0.084 -4.071 6.978 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.011 -3.152 6.690 1.00 0.00 O ATOM 0 H GLU A 38 -1.081 -7.053 5.682 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.384 -5.051 5.003 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.190 -6.604 4.488 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.081 -4.874 4.235 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.369 -6.267 6.867 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.915 -5.506 6.549 1.00 0.00 H new ATOM 592 N GLY A 39 -1.228 -5.227 2.608 1.00 0.00 N ATOM 593 CA GLY A 39 -1.555 -5.059 1.194 1.00 0.00 C ATOM 594 C GLY A 39 -1.437 -3.593 0.784 1.00 0.00 C ATOM 595 O GLY A 39 -2.226 -2.750 1.207 1.00 0.00 O ATOM 0 H GLY A 39 -1.964 -4.939 3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.885 -5.667 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.568 -5.414 1.005 1.00 0.00 H new ATOM 599 N LEU A 40 -0.437 -3.299 -0.046 1.00 0.00 N ATOM 600 CA LEU A 40 -0.219 -1.928 -0.507 1.00 0.00 C ATOM 601 C LEU A 40 -0.175 -1.881 -2.034 1.00 0.00 C ATOM 602 O LEU A 40 0.231 -2.838 -2.690 1.00 0.00 O ATOM 603 CB LEU A 40 1.093 -1.374 0.056 1.00 0.00 C ATOM 604 CG LEU A 40 1.493 0.016 -0.448 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.440 1.042 -0.026 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.842 0.401 0.156 1.00 0.00 C ATOM 0 H LEU A 40 0.228 -3.982 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.047 -1.315 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.015 -1.339 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.895 -2.073 -0.184 1.00 0.00 H new ATOM 0 HG LEU A 40 1.565 -0.001 -1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.729 2.029 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.526 0.768 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.365 1.061 1.061 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.131 1.390 -0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.763 0.415 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.596 -0.327 -0.144 1.00 0.00 H new ATOM 618 N ILE A 41 -0.605 -0.749 -2.584 1.00 0.00 N ATOM 619 CA ILE A 41 -0.624 -0.564 -4.030 1.00 0.00 C ATOM 620 C ILE A 41 -0.139 0.846 -4.377 1.00 0.00 C ATOM 621 O ILE A 41 -0.132 1.742 -3.533 1.00 0.00 O ATOM 622 CB ILE A 41 -2.050 -0.782 -4.565 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.446 -2.245 -4.334 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.123 -0.467 -6.067 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.904 -2.459 -4.744 1.00 0.00 C ATOM 0 H ILE A 41 -0.944 0.052 -2.051 1.00 0.00 H new ATOM 0 HA ILE A 41 0.041 -1.291 -4.495 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.732 -0.115 -4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.796 -2.903 -4.911 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.312 -2.506 -3.284 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.140 -0.628 -6.424 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.840 0.572 -6.235 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.441 -1.121 -6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.180 -3.500 -4.578 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.548 -1.813 -4.147 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.024 -2.216 -5.800 1.00 0.00 H new ATOM 637 N PHE A 42 0.269 1.024 -5.629 1.00 0.00 N ATOM 638 CA PHE A 42 0.759 2.317 -6.085 1.00 0.00 C ATOM 639 C PHE A 42 0.173 2.675 -7.446 1.00 0.00 C ATOM 640 O PHE A 42 -0.581 1.909 -8.044 1.00 0.00 O ATOM 641 CB PHE A 42 2.280 2.301 -6.224 1.00 0.00 C ATOM 642 CG PHE A 42 2.942 2.393 -4.871 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.004 1.268 -4.043 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.522 3.600 -4.455 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.644 1.348 -2.805 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.160 3.679 -3.214 1.00 0.00 C ATOM 647 CZ PHE A 42 4.224 2.555 -2.391 1.00 0.00 C ATOM 0 H PHE A 42 0.270 0.294 -6.341 1.00 0.00 H new ATOM 0 HA PHE A 42 0.454 3.053 -5.341 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.594 1.386 -6.726 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.602 3.134 -6.849 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.557 0.338 -4.361 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.476 4.469 -5.094 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.692 0.479 -2.166 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.603 4.610 -2.893 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.721 2.615 -1.434 1.00 0.00 H new ATOM 657 N LYS A 43 0.554 3.852 -7.927 1.00 0.00 N ATOM 658 CA LYS A 43 0.101 4.338 -9.227 1.00 0.00 C ATOM 659 C LYS A 43 1.303 4.822 -10.026 1.00 0.00 C ATOM 660 O LYS A 43 2.204 5.441 -9.477 1.00 0.00 O ATOM 661 CB LYS A 43 -0.874 5.503 -9.059 1.00 0.00 C ATOM 662 CG LYS A 43 -1.689 5.674 -10.343 1.00 0.00 C ATOM 663 CD LYS A 43 -2.686 4.521 -10.472 1.00 0.00 C ATOM 664 CE LYS A 43 -3.889 4.976 -11.300 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.027 4.040 -11.079 1.00 0.00 N ATOM 0 H LYS A 43 1.178 4.491 -7.435 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.403 3.523 -9.746 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.539 5.316 -8.216 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.328 6.420 -8.837 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.219 6.627 -10.326 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.026 5.694 -11.208 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.208 3.664 -10.947 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.013 4.197 -9.484 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.177 5.988 -11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.627 5.003 -12.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.834 4.330 -11.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.738 3.075 -11.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.304 4.061 -10.077 1.00 0.00 H new ATOM 679 N LEU A 44 1.318 4.537 -11.323 1.00 0.00 N ATOM 680 CA LEU A 44 2.438 4.965 -12.161 1.00 0.00 C ATOM 681 C LEU A 44 1.942 5.794 -13.339 1.00 0.00 C ATOM 682 O LEU A 44 0.744 5.853 -13.617 1.00 0.00 O ATOM 683 CB LEU A 44 3.209 3.755 -12.689 1.00 0.00 C ATOM 684 CG LEU A 44 3.453 2.642 -11.667 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.173 1.826 -11.482 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.571 1.727 -12.170 1.00 0.00 C ATOM 0 H LEU A 44 0.585 4.023 -11.812 1.00 0.00 H new ATOM 0 HA LEU A 44 3.100 5.574 -11.545 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.663 3.337 -13.534 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.172 4.095 -13.069 1.00 0.00 H new ATOM 0 HG LEU A 44 3.742 3.083 -10.713 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.348 1.034 -10.754 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.375 2.477 -11.125 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.882 1.385 -12.435 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.746 0.934 -11.443 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.280 1.288 -13.124 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.484 2.307 -12.301 1.00 0.00 H new ATOM 698 N LYS A 45 2.881 6.436 -14.031 1.00 0.00 N ATOM 699 CA LYS A 45 2.534 7.266 -15.183 1.00 0.00 C ATOM 700 C LYS A 45 2.362 6.426 -16.455 1.00 0.00 C ATOM 701 O LYS A 45 2.122 6.970 -17.534 1.00 0.00 O ATOM 702 CB LYS A 45 3.622 8.314 -15.427 1.00 0.00 C ATOM 703 CG LYS A 45 2.994 9.570 -16.035 1.00 0.00 C ATOM 704 CD LYS A 45 4.097 10.506 -16.528 1.00 0.00 C ATOM 705 CE LYS A 45 3.557 11.380 -17.662 1.00 0.00 C ATOM 706 NZ LYS A 45 3.473 10.573 -18.912 1.00 0.00 N ATOM 0 H LYS A 45 3.878 6.399 -13.818 1.00 0.00 H new ATOM 0 HA LYS A 45 1.586 7.754 -14.956 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.120 8.561 -14.490 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.383 7.914 -16.097 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.338 9.297 -16.862 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.378 10.077 -15.293 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.450 11.132 -15.709 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.951 9.926 -16.877 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.573 11.768 -17.400 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.209 12.240 -17.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.457 11.209 -19.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.299 9.945 -18.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.604 10.002 -18.899 1.00 0.00 H new ATOM 720 N ARG A 46 2.481 5.100 -16.331 1.00 0.00 N ATOM 721 CA ARG A 46 2.328 4.222 -17.491 1.00 0.00 C ATOM 722 C ARG A 46 0.876 3.762 -17.657 1.00 0.00 C ATOM 723 O ARG A 46 0.608 2.756 -18.315 1.00 0.00 O ATOM 724 CB ARG A 46 3.222 2.989 -17.343 1.00 0.00 C ATOM 725 CG ARG A 46 3.714 2.543 -18.722 1.00 0.00 C ATOM 726 CD ARG A 46 4.761 1.439 -18.560 1.00 0.00 C ATOM 727 NE ARG A 46 5.766 1.520 -19.621 1.00 0.00 N ATOM 728 CZ ARG A 46 6.835 0.710 -19.655 1.00 0.00 C ATOM 729 NH1 ARG A 46 7.028 -0.198 -18.730 1.00 0.00 N ATOM 730 NH2 ARG A 46 7.697 0.829 -20.627 1.00 0.00 N ATOM 0 H ARG A 46 2.679 4.619 -15.454 1.00 0.00 H new ATOM 0 HA ARG A 46 2.620 4.793 -18.373 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.071 3.218 -16.699 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.668 2.181 -16.864 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.877 2.180 -19.318 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.143 3.390 -19.258 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.244 1.529 -17.587 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.275 0.464 -18.586 1.00 0.00 H new ATOM 0 HE ARG A 46 5.650 2.215 -20.359 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.359 -0.298 -17.967 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.847 -0.804 -18.774 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.555 1.533 -21.351 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.513 0.218 -20.662 1.00 0.00 H new ATOM 744 N GLY A 47 -0.062 4.499 -17.059 1.00 0.00 N ATOM 745 CA GLY A 47 -1.474 4.138 -17.160 1.00 0.00 C ATOM 746 C GLY A 47 -1.742 2.812 -16.457 1.00 0.00 C ATOM 747 O GLY A 47 -2.497 1.974 -16.950 1.00 0.00 O ATOM 0 H GLY A 47 0.127 5.336 -16.508 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.088 4.922 -16.716 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.762 4.064 -18.209 1.00 0.00 H new ATOM 751 N LYS A 48 -1.113 2.631 -15.300 1.00 0.00 N ATOM 752 CA LYS A 48 -1.291 1.399 -14.536 1.00 0.00 C ATOM 753 C LYS A 48 -0.899 1.607 -13.077 1.00 0.00 C ATOM 754 O LYS A 48 -0.465 2.689 -12.680 1.00 0.00 O ATOM 755 CB LYS A 48 -0.436 0.275 -15.125 1.00 0.00 C ATOM 756 CG LYS A 48 -1.205 -0.418 -16.251 1.00 0.00 C ATOM 757 CD LYS A 48 -0.857 -1.908 -16.266 1.00 0.00 C ATOM 758 CE LYS A 48 -1.865 -2.659 -17.138 1.00 0.00 C ATOM 759 NZ LYS A 48 -2.092 -4.020 -16.575 1.00 0.00 N ATOM 0 H LYS A 48 -0.483 3.311 -14.874 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.344 1.123 -14.591 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.502 0.679 -15.506 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.180 -0.446 -14.349 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.277 -0.286 -16.108 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.953 0.035 -17.210 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.152 -2.053 -16.652 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.871 -2.306 -15.251 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.806 -2.110 -17.180 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.493 -2.734 -18.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.777 -4.531 -17.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.193 -4.542 -16.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.465 -3.938 -15.607 1.00 0.00 H new ATOM 773 N GLU A 49 -1.058 0.550 -12.285 1.00 0.00 N ATOM 774 CA GLU A 49 -0.721 0.608 -10.865 1.00 0.00 C ATOM 775 C GLU A 49 0.365 -0.410 -10.539 1.00 0.00 C ATOM 776 O GLU A 49 0.808 -1.167 -11.403 1.00 0.00 O ATOM 777 CB GLU A 49 -1.955 0.305 -10.012 1.00 0.00 C ATOM 778 CG GLU A 49 -2.953 1.460 -10.124 1.00 0.00 C ATOM 779 CD GLU A 49 -4.350 0.962 -9.772 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.530 0.503 -8.656 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.219 1.045 -10.624 1.00 0.00 O ATOM 0 H GLU A 49 -1.416 -0.352 -12.599 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.361 1.613 -10.642 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.420 -0.624 -10.343 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.664 0.162 -8.971 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.665 2.270 -9.454 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.944 1.865 -11.136 1.00 0.00 H new ATOM 788 N ALA A 50 0.785 -0.419 -9.280 1.00 0.00 N ATOM 789 CA ALA A 50 1.820 -1.346 -8.837 1.00 0.00 C ATOM 790 C ALA A 50 1.453 -1.920 -7.474 1.00 0.00 C ATOM 791 O ALA A 50 0.860 -1.242 -6.644 1.00 0.00 O ATOM 792 CB ALA A 50 3.168 -0.631 -8.738 1.00 0.00 C ATOM 0 H ALA A 50 0.428 0.200 -8.552 1.00 0.00 H new ATOM 0 HA ALA A 50 1.897 -2.153 -9.565 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.930 -1.336 -8.406 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.442 -0.234 -9.715 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.094 0.187 -8.022 1.00 0.00 H new ATOM 798 N CYS A 51 1.806 -3.178 -7.252 1.00 0.00 N ATOM 799 CA CYS A 51 1.495 -3.822 -5.979 1.00 0.00 C ATOM 800 C CYS A 51 2.688 -3.773 -5.037 1.00 0.00 C ATOM 801 O CYS A 51 3.841 -3.695 -5.461 1.00 0.00 O ATOM 802 CB CYS A 51 1.099 -5.280 -6.196 1.00 0.00 C ATOM 803 SG CYS A 51 -0.636 -5.373 -6.708 1.00 0.00 S ATOM 0 H CYS A 51 2.300 -3.767 -7.923 1.00 0.00 H new ATOM 0 HA CYS A 51 0.662 -3.278 -5.534 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.737 -5.731 -6.956 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.248 -5.848 -5.278 1.00 0.00 H new ATOM 808 N ALA A 52 2.383 -3.824 -3.748 1.00 0.00 N ATOM 809 CA ALA A 52 3.410 -3.793 -2.716 1.00 0.00 C ATOM 810 C ALA A 52 2.837 -4.349 -1.421 1.00 0.00 C ATOM 811 O ALA A 52 1.675 -4.753 -1.368 1.00 0.00 O ATOM 812 CB ALA A 52 3.898 -2.362 -2.481 1.00 0.00 C ATOM 0 H ALA A 52 1.430 -3.887 -3.391 1.00 0.00 H new ATOM 0 HA ALA A 52 4.254 -4.400 -3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.665 -2.362 -1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.316 -1.964 -3.406 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.061 -1.740 -2.164 1.00 0.00 H new ATOM 818 N LEU A 53 3.656 -4.375 -0.379 1.00 0.00 N ATOM 819 CA LEU A 53 3.201 -4.896 0.903 1.00 0.00 C ATOM 820 C LEU A 53 2.557 -3.788 1.740 1.00 0.00 C ATOM 821 O LEU A 53 1.337 -3.668 1.768 1.00 0.00 O ATOM 822 CB LEU A 53 4.370 -5.528 1.668 1.00 0.00 C ATOM 823 CG LEU A 53 4.522 -7.040 1.479 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.210 -7.738 1.845 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.868 -7.340 0.020 1.00 0.00 C ATOM 0 H LEU A 53 4.622 -4.048 -0.393 1.00 0.00 H new ATOM 0 HA LEU A 53 2.451 -5.664 0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.295 -5.043 1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.245 -5.320 2.731 1.00 0.00 H new ATOM 0 HG LEU A 53 5.320 -7.406 2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.320 -8.814 1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.963 -7.526 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.411 -7.371 1.201 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.976 -8.416 -0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.071 -6.972 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.804 -6.846 -0.241 1.00 0.00 H new ATOM 837 N ASP A 54 3.404 -2.991 2.409 1.00 0.00 N ATOM 838 CA ASP A 54 2.983 -1.865 3.270 1.00 0.00 C ATOM 839 C ASP A 54 4.014 -1.704 4.386 1.00 0.00 C ATOM 840 O ASP A 54 4.444 -2.682 4.997 1.00 0.00 O ATOM 841 CB ASP A 54 1.586 -2.061 3.912 1.00 0.00 C ATOM 842 CG ASP A 54 1.245 -0.877 4.820 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.688 0.220 4.522 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.547 -1.088 5.799 1.00 0.00 O ATOM 0 H ASP A 54 4.416 -3.109 2.369 1.00 0.00 H new ATOM 0 HA ASP A 54 2.917 -0.981 2.635 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.831 -2.159 3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.570 -2.986 4.489 1.00 0.00 H new ATOM 849 N THR A 55 4.402 -0.462 4.643 1.00 0.00 N ATOM 850 CA THR A 55 5.381 -0.183 5.689 1.00 0.00 C ATOM 851 C THR A 55 6.709 -0.895 5.408 1.00 0.00 C ATOM 852 O THR A 55 7.472 -1.195 6.326 1.00 0.00 O ATOM 853 CB THR A 55 4.855 -0.639 7.051 1.00 0.00 C ATOM 854 OG1 THR A 55 3.530 -0.156 7.232 1.00 0.00 O ATOM 855 CG2 THR A 55 5.757 -0.089 8.157 1.00 0.00 C ATOM 0 H THR A 55 4.059 0.362 4.148 1.00 0.00 H new ATOM 0 HA THR A 55 5.548 0.894 5.700 1.00 0.00 H new ATOM 0 HB THR A 55 4.853 -1.728 7.095 1.00 0.00 H new ATOM 0 HG1 THR A 55 3.191 -0.449 8.104 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.382 -0.414 9.128 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.772 -0.461 8.017 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.761 1.000 8.116 1.00 0.00 H new ATOM 863 N VAL A 56 6.974 -1.167 4.130 1.00 0.00 N ATOM 864 CA VAL A 56 8.212 -1.850 3.742 1.00 0.00 C ATOM 865 C VAL A 56 9.436 -1.009 4.107 1.00 0.00 C ATOM 866 O VAL A 56 10.449 -1.527 4.577 1.00 0.00 O ATOM 867 CB VAL A 56 8.237 -2.115 2.229 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.083 -3.034 1.838 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.090 -0.798 1.467 1.00 0.00 C ATOM 0 H VAL A 56 6.358 -0.929 3.353 1.00 0.00 H new ATOM 0 HA VAL A 56 8.243 -2.796 4.282 1.00 0.00 H new ATOM 0 HB VAL A 56 9.187 -2.587 1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.110 -3.215 0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.177 -3.982 2.368 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.137 -2.562 2.103 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.109 -0.994 0.395 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.144 -0.327 1.733 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.913 -0.133 1.729 1.00 0.00 H new ATOM 879 N GLY A 57 9.328 0.289 3.859 1.00 0.00 N ATOM 880 CA GLY A 57 10.424 1.215 4.131 1.00 0.00 C ATOM 881 C GLY A 57 10.509 2.242 3.011 1.00 0.00 C ATOM 882 O GLY A 57 10.412 3.447 3.241 1.00 0.00 O ATOM 0 H GLY A 57 8.493 0.727 3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.263 1.715 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.364 0.669 4.211 1.00 0.00 H new ATOM 886 N TRP A 58 10.664 1.744 1.786 1.00 0.00 N ATOM 887 CA TRP A 58 10.726 2.622 0.620 1.00 0.00 C ATOM 888 C TRP A 58 9.349 3.238 0.331 1.00 0.00 C ATOM 889 O TRP A 58 9.229 4.178 -0.450 1.00 0.00 O ATOM 890 CB TRP A 58 11.235 1.850 -0.608 1.00 0.00 C ATOM 891 CG TRP A 58 10.269 0.769 -0.998 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.399 -0.547 -0.704 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.043 0.895 -1.768 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.320 -1.231 -1.242 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.460 -0.384 -1.911 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.389 1.989 -2.347 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.267 -0.564 -2.613 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.192 1.813 -3.054 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.632 0.538 -3.188 1.00 0.00 C ATOM 0 H TRP A 58 10.748 0.749 1.576 1.00 0.00 H new ATOM 0 HA TRP A 58 11.425 3.430 0.837 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.375 2.537 -1.443 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.209 1.412 -0.389 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.209 -0.990 -0.143 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.179 -2.237 -1.154 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.811 2.978 -2.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.838 -1.550 -2.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.699 2.666 -3.498 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.710 0.407 -3.735 1.00 0.00 H new ATOM 910 N VAL A 59 8.314 2.711 0.985 1.00 0.00 N ATOM 911 CA VAL A 59 6.967 3.231 0.812 1.00 0.00 C ATOM 912 C VAL A 59 6.826 4.531 1.610 1.00 0.00 C ATOM 913 O VAL A 59 6.130 5.456 1.200 1.00 0.00 O ATOM 914 CB VAL A 59 5.949 2.190 1.316 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.536 2.785 1.374 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.952 0.986 0.372 1.00 0.00 C ATOM 0 H VAL A 59 8.386 1.928 1.635 1.00 0.00 H new ATOM 0 HA VAL A 59 6.778 3.432 -0.242 1.00 0.00 H new ATOM 0 HB VAL A 59 6.236 1.883 2.322 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.837 2.029 1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.528 3.638 2.053 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.237 3.111 0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.233 0.246 0.724 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.677 1.310 -0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.948 0.543 0.350 1.00 0.00 H new ATOM 926 N GLN A 60 7.491 4.567 2.759 1.00 0.00 N ATOM 927 CA GLN A 60 7.445 5.734 3.639 1.00 0.00 C ATOM 928 C GLN A 60 7.934 6.986 2.921 1.00 0.00 C ATOM 929 O GLN A 60 7.303 8.038 2.999 1.00 0.00 O ATOM 930 CB GLN A 60 8.299 5.484 4.896 1.00 0.00 C ATOM 931 CG GLN A 60 7.395 5.278 6.129 1.00 0.00 C ATOM 932 CD GLN A 60 6.337 4.210 5.841 1.00 0.00 C ATOM 933 OE1 GLN A 60 5.199 4.314 6.294 1.00 0.00 O ATOM 934 NE2 GLN A 60 6.657 3.179 5.108 1.00 0.00 N ATOM 0 H GLN A 60 8.070 3.802 3.105 1.00 0.00 H new ATOM 0 HA GLN A 60 6.407 5.893 3.933 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.928 4.606 4.747 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.966 6.329 5.064 1.00 0.00 H new ATOM 0 HG2 GLN A 60 7.999 4.979 6.985 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.910 6.218 6.394 1.00 0.00 H new ATOM 0 HE21 GLN A 60 7.602 3.094 4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.963 2.458 4.910 1.00 0.00 H new ATOM 943 N ARG A 61 9.058 6.873 2.218 1.00 0.00 N ATOM 944 CA ARG A 61 9.588 8.027 1.497 1.00 0.00 C ATOM 945 C ARG A 61 8.670 8.372 0.321 1.00 0.00 C ATOM 946 O ARG A 61 8.564 9.531 -0.079 1.00 0.00 O ATOM 947 CB ARG A 61 11.022 7.774 1.008 1.00 0.00 C ATOM 948 CG ARG A 61 11.049 6.615 0.017 1.00 0.00 C ATOM 949 CD ARG A 61 12.448 5.999 -0.013 1.00 0.00 C ATOM 950 NE ARG A 61 12.512 4.910 -0.992 1.00 0.00 N ATOM 951 CZ ARG A 61 13.676 4.463 -1.485 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.822 4.972 -1.096 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.672 3.501 -2.367 1.00 0.00 N ATOM 0 H ARG A 61 9.607 6.018 2.132 1.00 0.00 H new ATOM 0 HA ARG A 61 9.621 8.873 2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.416 8.674 0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.668 7.550 1.857 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.315 5.862 0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.774 6.967 -0.977 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.183 6.764 -0.264 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.706 5.621 0.976 1.00 0.00 H new ATOM 0 HE ARG A 61 11.644 4.479 -1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.839 5.723 -0.406 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.696 4.617 -1.484 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.788 3.096 -2.676 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.553 3.154 -2.748 1.00 0.00 H new ATOM 967 N HIS A 62 7.981 7.357 -0.209 1.00 0.00 N ATOM 968 CA HIS A 62 7.050 7.576 -1.314 1.00 0.00 C ATOM 969 C HIS A 62 5.774 8.234 -0.795 1.00 0.00 C ATOM 970 O HIS A 62 5.262 9.185 -1.382 1.00 0.00 O ATOM 971 CB HIS A 62 6.678 6.249 -1.983 1.00 0.00 C ATOM 972 CG HIS A 62 7.750 5.843 -2.952 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.067 5.665 -2.568 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.714 5.579 -4.299 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.766 5.312 -3.663 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.988 5.243 -4.746 1.00 0.00 N ATOM 0 H HIS A 62 8.050 6.389 0.106 1.00 0.00 H new ATOM 0 HA HIS A 62 7.538 8.223 -2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.548 5.475 -1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.725 6.349 -2.503 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.441 5.780 -1.626 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.830 5.625 -4.918 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.827 5.109 -3.665 1.00 0.00 H new ATOM 984 N ARG A 63 5.277 7.713 0.321 1.00 0.00 N ATOM 985 CA ARG A 63 4.062 8.251 0.932 1.00 0.00 C ATOM 986 C ARG A 63 4.368 9.524 1.721 1.00 0.00 C ATOM 987 O ARG A 63 3.470 10.306 2.025 1.00 0.00 O ATOM 988 CB ARG A 63 3.395 7.220 1.850 1.00 0.00 C ATOM 989 CG ARG A 63 4.350 6.789 2.961 1.00 0.00 C ATOM 990 CD ARG A 63 4.071 7.599 4.232 1.00 0.00 C ATOM 991 NE ARG A 63 2.663 7.495 4.625 1.00 0.00 N ATOM 992 CZ ARG A 63 2.191 6.456 5.329 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.963 5.450 5.659 1.00 0.00 N ATOM 994 NH2 ARG A 63 0.934 6.441 5.684 1.00 0.00 N ATOM 0 H ARG A 63 5.691 6.925 0.820 1.00 0.00 H new ATOM 0 HA ARG A 63 3.371 8.492 0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.491 7.645 2.286 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.090 6.350 1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.229 5.725 3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.382 6.938 2.644 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.705 7.240 5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.329 8.645 4.065 1.00 0.00 H new ATOM 0 HE ARG A 63 2.020 8.239 4.354 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.944 5.447 5.380 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.583 4.670 6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.322 7.215 5.425 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.565 5.655 6.220 1.00 0.00 H new ATOM 1008 N LYS A 64 5.646 9.747 2.025 1.00 0.00 N ATOM 1009 CA LYS A 64 6.037 10.957 2.736 1.00 0.00 C ATOM 1010 C LYS A 64 5.887 12.152 1.794 1.00 0.00 C ATOM 1011 O LYS A 64 5.598 13.270 2.223 1.00 0.00 O ATOM 1012 CB LYS A 64 7.491 10.861 3.212 1.00 0.00 C ATOM 1013 CG LYS A 64 7.523 10.426 4.679 1.00 0.00 C ATOM 1014 CD LYS A 64 8.962 10.482 5.197 1.00 0.00 C ATOM 1015 CE LYS A 64 9.099 9.579 6.424 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.201 10.082 7.291 1.00 0.00 N ATOM 0 H LYS A 64 6.414 9.117 1.794 1.00 0.00 H new ATOM 0 HA LYS A 64 5.396 11.080 3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.039 10.146 2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.986 11.825 3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.885 11.077 5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.129 9.415 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.653 10.161 4.417 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.227 11.507 5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.163 9.561 6.982 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.305 8.555 6.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.294 9.468 8.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.093 10.077 6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.986 11.052 7.598 1.00 0.00 H new ATOM 1030 N MET A 65 6.076 11.891 0.496 1.00 0.00 N ATOM 1031 CA MET A 65 5.952 12.931 -0.519 1.00 0.00 C ATOM 1032 C MET A 65 4.570 12.864 -1.165 1.00 0.00 C ATOM 1033 O MET A 65 3.920 13.885 -1.393 1.00 0.00 O ATOM 1034 CB MET A 65 7.018 12.743 -1.599 1.00 0.00 C ATOM 1035 CG MET A 65 8.405 13.009 -1.003 1.00 0.00 C ATOM 1036 SD MET A 65 8.922 14.703 -1.377 1.00 0.00 S ATOM 1037 CE MET A 65 9.269 15.216 0.323 1.00 0.00 C ATOM 0 H MET A 65 6.315 10.970 0.129 1.00 0.00 H new ATOM 0 HA MET A 65 6.087 13.901 -0.041 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.971 11.730 -1.999 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.832 13.423 -2.431 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.382 12.856 0.076 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.127 12.301 -1.410 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.610 16.251 0.328 1.00 0.00 H new ATOM 0 HE2 MET A 65 8.362 15.129 0.922 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.045 14.577 0.745 1.00 0.00 H new ATOM 1047 N LEU A 66 4.131 11.639 -1.451 1.00 0.00 N ATOM 1048 CA LEU A 66 2.823 11.422 -2.068 1.00 0.00 C ATOM 1049 C LEU A 66 1.779 11.141 -0.991 1.00 0.00 C ATOM 1050 O LEU A 66 2.085 11.149 0.198 1.00 0.00 O ATOM 1051 CB LEU A 66 2.874 10.237 -3.033 1.00 0.00 C ATOM 1052 CG LEU A 66 3.613 10.498 -4.348 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.985 11.701 -5.054 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.086 10.795 -4.061 1.00 0.00 C ATOM 0 H LEU A 66 4.659 10.786 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 66 2.552 12.322 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.351 9.398 -2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.853 9.932 -3.263 1.00 0.00 H new ATOM 0 HG LEU A 66 3.537 9.617 -4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.510 11.888 -5.991 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.935 11.494 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.061 12.580 -4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.609 10.980 -4.999 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.162 11.675 -3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.538 9.941 -3.556 1.00 0.00 H new ATOM 1066 N ARG A 67 0.543 10.897 -1.414 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.526 10.616 -0.457 1.00 0.00 C ATOM 1068 C ARG A 67 -1.520 9.618 -1.038 1.00 0.00 C ATOM 1069 O ARG A 67 -1.364 9.152 -2.162 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.266 11.901 -0.082 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.727 12.616 -1.354 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.821 13.625 -1.004 1.00 0.00 C ATOM 1073 NE ARG A 67 -3.019 14.575 -2.102 1.00 0.00 N ATOM 1074 CZ ARG A 67 -3.926 15.560 -2.039 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -4.686 15.717 -0.982 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -4.055 16.377 -3.048 1.00 0.00 N ATOM 0 H ARG A 67 0.258 10.887 -2.393 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.069 10.190 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.124 11.668 0.548 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.613 12.553 0.498 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.885 13.125 -1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.104 11.891 -2.075 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.754 13.101 -0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.550 14.163 -0.096 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.448 14.484 -2.942 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.593 15.083 -0.188 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.370 16.473 -0.954 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.469 16.263 -3.875 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.742 17.130 -3.010 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.542 9.293 -0.250 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.561 8.341 -0.690 1.00 0.00 C ATOM 1092 C HIS A 68 -4.264 8.846 -1.947 1.00 0.00 C ATOM 1093 O HIS A 68 -4.883 9.908 -1.947 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.605 8.129 0.410 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.037 7.234 1.479 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -4.586 7.160 2.749 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -2.969 6.369 1.483 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.856 6.280 3.458 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -2.858 5.768 2.733 1.00 0.00 N ATOM 0 H HIS A 68 -2.687 9.670 0.687 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.062 7.397 -0.909 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.895 9.088 0.840 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.506 7.683 -0.011 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -2.315 6.184 0.643 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -4.053 6.019 4.487 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -2.163 5.083 3.032 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.152 8.067 -3.025 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.773 8.433 -4.307 1.00 0.00 C ATOM 1109 C CYS A 69 -6.256 8.802 -4.121 1.00 0.00 C ATOM 1110 O CYS A 69 -7.085 7.922 -3.894 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.688 7.269 -5.305 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.993 6.609 -5.420 1.00 0.00 S ATOM 0 H CYS A 69 -3.642 7.184 -3.040 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.227 9.295 -4.692 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.369 6.475 -4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -5.015 7.607 -6.288 1.00 0.00 H new