USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 291 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 CYS SG : rot -143:sc= -1.47 USER MOD Set 1.2: A 33 LYS NZ :NH3+ -131:sc= 0 (180deg=0) USER MOD Set 1.3: A 45 HIS :FLIP no HE2:sc= -1.43 F(o=-7.5!,f=-6.8) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -3.91! C(o=-6.8!,f=-7.5!) USER MOD Set 2.1: A 17 CYS SG : rot 153:sc= -0.855 USER MOD Set 2.2: A 20 HIS :FLIP no HE2:sc= -1.99 F(o=-3.3,f=-1.9) USER MOD Set 2.3: A 36 CYS SG : rot -33:sc= -0.33 USER MOD Set 2.4: A 39 CYS SG : rot 5:sc= 1.28 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -2.33 F(o=-5.9!,f=-2.3) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00139 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.650 -0.455 3.312 1.00 0.00 N ATOM 169 CA ASP A 15 4.205 -0.542 3.490 1.00 0.00 C ATOM 170 C ASP A 15 3.658 -1.827 2.878 1.00 0.00 C ATOM 171 O ASP A 15 2.671 -1.806 2.142 1.00 0.00 O ATOM 172 CB ASP A 15 3.518 0.671 2.860 1.00 0.00 C ATOM 173 CG ASP A 15 3.657 1.920 3.708 1.00 0.00 C ATOM 174 OD1 ASP A 15 3.511 1.817 4.944 1.00 0.00 O ATOM 175 OD2 ASP A 15 3.911 3.001 3.135 1.00 0.00 O ATOM 0 HA ASP A 15 3.996 -0.553 4.560 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.945 0.855 1.874 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.461 0.451 2.713 1.00 0.00 H new ATOM 180 N HIS A 16 4.306 -2.946 3.185 1.00 0.00 N ATOM 181 CA HIS A 16 3.885 -4.242 2.664 1.00 0.00 C ATOM 182 C HIS A 16 2.702 -4.788 3.458 1.00 0.00 C ATOM 183 O HIS A 16 2.740 -4.846 4.688 1.00 0.00 O ATOM 184 CB HIS A 16 5.046 -5.235 2.709 1.00 0.00 C ATOM 185 CG HIS A 16 5.949 -5.155 1.516 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.464 -6.128 0.728 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.426 -3.963 1.012 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.233 -5.513 -0.228 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.193 -4.207 -0.036 1.00 0.00 N flip ATOM 0 H HIS A 16 5.125 -2.982 3.792 1.00 0.00 H new ATOM 0 HA HIS A 16 3.573 -4.106 1.628 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.632 -5.056 3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.646 -6.246 2.784 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.309 -7.131 0.826 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.207 -2.984 1.411 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.782 -6.016 -1.011 1.00 0.00 H new ATOM 198 N CYS A 17 1.652 -5.187 2.748 1.00 0.00 N ATOM 199 CA CYS A 17 0.458 -5.727 3.385 1.00 0.00 C ATOM 200 C CYS A 17 0.801 -6.940 4.245 1.00 0.00 C ATOM 201 O CYS A 17 1.362 -7.921 3.758 1.00 0.00 O ATOM 202 CB CYS A 17 -0.579 -6.115 2.329 1.00 0.00 C ATOM 203 SG CYS A 17 -2.227 -6.492 3.007 1.00 0.00 S ATOM 0 H CYS A 17 1.604 -5.146 1.730 1.00 0.00 H new ATOM 0 HA CYS A 17 0.040 -4.953 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.671 -5.301 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.216 -6.985 1.781 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.133 -6.241 2.109 1.00 0.00 H new ATOM 208 N ALA A 18 0.460 -6.865 5.528 1.00 0.00 N ATOM 209 CA ALA A 18 0.729 -7.957 6.455 1.00 0.00 C ATOM 210 C ALA A 18 -0.155 -9.162 6.156 1.00 0.00 C ATOM 211 O ALA A 18 -0.036 -10.206 6.799 1.00 0.00 O ATOM 212 CB ALA A 18 0.526 -7.493 7.890 1.00 0.00 C ATOM 0 H ALA A 18 -0.003 -6.059 5.948 1.00 0.00 H new ATOM 0 HA ALA A 18 1.768 -8.262 6.327 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.730 -8.319 8.572 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.205 -6.668 8.105 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.503 -7.159 8.022 1.00 0.00 H new ATOM 218 N ARG A 19 -1.042 -9.011 5.178 1.00 0.00 N ATOM 219 CA ARG A 19 -1.948 -10.088 4.796 1.00 0.00 C ATOM 220 C ARG A 19 -1.414 -10.843 3.582 1.00 0.00 C ATOM 221 O ARG A 19 -1.435 -12.074 3.545 1.00 0.00 O ATOM 222 CB ARG A 19 -3.339 -9.528 4.491 1.00 0.00 C ATOM 223 CG ARG A 19 -4.321 -10.575 3.990 1.00 0.00 C ATOM 224 CD ARG A 19 -5.726 -10.008 3.869 1.00 0.00 C ATOM 225 NE ARG A 19 -6.709 -11.043 3.556 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.135 -11.942 4.437 1.00 0.00 C ATOM 227 NH1 ARG A 19 -6.669 -11.932 5.678 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.031 -12.852 4.076 1.00 0.00 N ATOM 0 H ARG A 19 -1.153 -8.154 4.636 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.019 -10.784 5.632 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.741 -9.067 5.393 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.248 -8.740 3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.993 -10.948 3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.328 -11.425 4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.001 -9.518 4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.743 -9.245 3.091 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.089 -11.077 2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.981 -11.233 5.959 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.998 -12.623 6.352 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.393 -12.861 3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.358 -13.542 4.752 1.00 0.00 H new ATOM 242 N HIS A 20 -0.937 -10.097 2.591 1.00 0.00 N ATOM 243 CA HIS A 20 -0.397 -10.696 1.375 1.00 0.00 C ATOM 244 C HIS A 20 1.078 -10.345 1.206 1.00 0.00 C ATOM 245 O HIS A 20 1.858 -11.137 0.678 1.00 0.00 O ATOM 246 CB HIS A 20 -1.189 -10.225 0.155 1.00 0.00 C ATOM 247 CG HIS A 20 -2.673 -10.269 0.350 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.558 -11.280 0.187 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.410 -9.179 0.761 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -4.801 -10.788 0.500 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.685 -9.518 0.844 1.00 0.00 N flip ATOM 0 H HIS A 20 -0.913 -9.077 2.606 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.487 -11.779 1.461 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.893 -9.204 -0.088 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.925 -10.846 -0.701 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.342 -12.231 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.008 -8.201 0.981 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.724 -11.348 0.470 1.00 0.00 H new ATOM 259 N GLY A 21 1.454 -9.152 1.657 1.00 0.00 N ATOM 260 CA GLY A 21 2.834 -8.718 1.545 1.00 0.00 C ATOM 261 C GLY A 21 3.046 -7.753 0.395 1.00 0.00 C ATOM 262 O GLY A 21 4.101 -7.129 0.288 1.00 0.00 O ATOM 0 H GLY A 21 0.827 -8.479 2.098 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.139 -8.241 2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.476 -9.588 1.408 1.00 0.00 H new ATOM 266 N GLU A 22 2.042 -7.632 -0.468 1.00 0.00 N ATOM 267 CA GLU A 22 2.126 -6.738 -1.617 1.00 0.00 C ATOM 268 C GLU A 22 2.319 -5.292 -1.168 1.00 0.00 C ATOM 269 O GLU A 22 1.790 -4.874 -0.138 1.00 0.00 O ATOM 270 CB GLU A 22 0.864 -6.854 -2.474 1.00 0.00 C ATOM 271 CG GLU A 22 0.919 -7.984 -3.488 1.00 0.00 C ATOM 272 CD GLU A 22 1.702 -9.182 -2.985 1.00 0.00 C ATOM 273 OE1 GLU A 22 2.943 -9.177 -3.116 1.00 0.00 O ATOM 274 OE2 GLU A 22 1.071 -10.123 -2.461 1.00 0.00 O ATOM 0 H GLU A 22 1.162 -8.142 -0.393 1.00 0.00 H new ATOM 0 HA GLU A 22 2.989 -7.033 -2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.004 -7.004 -1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.704 -5.913 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.096 -8.296 -3.735 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.373 -7.619 -4.409 1.00 0.00 H new ATOM 281 N LYS A 23 3.080 -4.533 -1.948 1.00 0.00 N ATOM 282 CA LYS A 23 3.344 -3.134 -1.634 1.00 0.00 C ATOM 283 C LYS A 23 2.054 -2.320 -1.653 1.00 0.00 C ATOM 284 O LYS A 23 1.314 -2.333 -2.638 1.00 0.00 O ATOM 285 CB LYS A 23 4.345 -2.546 -2.631 1.00 0.00 C ATOM 286 CG LYS A 23 5.765 -3.048 -2.434 1.00 0.00 C ATOM 287 CD LYS A 23 6.624 -2.786 -3.660 1.00 0.00 C ATOM 288 CE LYS A 23 8.078 -2.554 -3.282 1.00 0.00 C ATOM 289 NZ LYS A 23 8.990 -2.741 -4.445 1.00 0.00 N ATOM 0 H LYS A 23 3.526 -4.864 -2.804 1.00 0.00 H new ATOM 0 HA LYS A 23 3.769 -3.086 -0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.021 -2.786 -3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.337 -1.460 -2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.208 -2.558 -1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.748 -4.117 -2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.555 -3.634 -4.342 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.242 -1.916 -4.194 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.194 -1.544 -2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.360 -3.242 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.972 -2.574 -4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.898 -3.712 -4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.737 -2.068 -5.196 1.00 0.00 H new ATOM 303 N LEU A 24 1.790 -1.612 -0.560 1.00 0.00 N ATOM 304 CA LEU A 24 0.590 -0.790 -0.452 1.00 0.00 C ATOM 305 C LEU A 24 0.811 0.582 -1.079 1.00 0.00 C ATOM 306 O LEU A 24 1.438 1.457 -0.480 1.00 0.00 O ATOM 307 CB LEU A 24 0.186 -0.634 1.015 1.00 0.00 C ATOM 308 CG LEU A 24 -0.122 -1.928 1.769 1.00 0.00 C ATOM 309 CD1 LEU A 24 0.034 -1.724 3.267 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.525 -2.417 1.438 1.00 0.00 C ATOM 0 H LEU A 24 2.391 -1.591 0.264 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.213 -1.290 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.989 -0.115 1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.693 0.008 1.062 1.00 0.00 H new ATOM 0 HG LEU A 24 0.591 -2.689 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.189 -2.656 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.058 -1.422 3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.654 -0.948 3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.727 -3.339 1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.252 -1.658 1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.602 -2.605 0.367 1.00 0.00 H new ATOM 322 N LEU A 25 0.291 0.765 -2.288 1.00 0.00 N ATOM 323 CA LEU A 25 0.429 2.033 -2.997 1.00 0.00 C ATOM 324 C LEU A 25 -0.935 2.664 -3.254 1.00 0.00 C ATOM 325 O LEU A 25 -1.032 3.730 -3.864 1.00 0.00 O ATOM 326 CB LEU A 25 1.164 1.821 -4.322 1.00 0.00 C ATOM 327 CG LEU A 25 2.518 1.114 -4.233 1.00 0.00 C ATOM 328 CD1 LEU A 25 3.015 0.738 -5.620 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.534 1.996 -3.522 1.00 0.00 C ATOM 0 H LEU A 25 -0.230 0.052 -2.798 1.00 0.00 H new ATOM 0 HA LEU A 25 1.010 2.710 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.518 1.244 -4.984 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.315 2.794 -4.791 1.00 0.00 H new ATOM 0 HG LEU A 25 2.392 0.199 -3.654 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.979 0.236 -5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.297 0.069 -6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.125 1.639 -6.224 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.491 1.477 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.657 2.928 -4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.183 2.216 -2.514 1.00 0.00 H new ATOM 341 N LEU A 26 -1.986 2.002 -2.783 1.00 0.00 N ATOM 342 CA LEU A 26 -3.346 2.500 -2.960 1.00 0.00 C ATOM 343 C LEU A 26 -3.958 2.899 -1.621 1.00 0.00 C ATOM 344 O LEU A 26 -3.515 2.447 -0.565 1.00 0.00 O ATOM 345 CB LEU A 26 -4.215 1.437 -3.635 1.00 0.00 C ATOM 346 CG LEU A 26 -3.663 0.842 -4.931 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.419 -0.425 -5.301 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.739 1.859 -6.059 1.00 0.00 C ATOM 0 H LEU A 26 -1.923 1.119 -2.276 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.304 3.384 -3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.377 0.625 -2.926 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.191 1.875 -3.846 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.616 0.583 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.012 -0.834 -6.226 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.313 -1.159 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.474 -0.191 -5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.342 1.418 -6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.778 2.150 -6.217 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.152 2.739 -5.796 1.00 0.00 H new ATOM 360 N PHE A 27 -4.979 3.748 -1.673 1.00 0.00 N ATOM 361 CA PHE A 27 -5.653 4.207 -0.465 1.00 0.00 C ATOM 362 C PHE A 27 -7.169 4.131 -0.625 1.00 0.00 C ATOM 363 O PHE A 27 -7.754 4.834 -1.450 1.00 0.00 O ATOM 364 CB PHE A 27 -5.235 5.642 -0.136 1.00 0.00 C ATOM 365 CG PHE A 27 -5.686 6.102 1.221 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.967 6.593 1.411 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.827 6.043 2.307 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.384 7.017 2.659 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.239 6.465 3.557 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.519 6.953 3.733 1.00 0.00 C ATOM 0 H PHE A 27 -5.357 4.132 -2.539 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.359 3.553 0.356 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.149 5.718 -0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.642 6.313 -0.892 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.648 6.645 0.574 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.825 5.663 2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.386 7.398 2.794 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.560 6.413 4.396 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.843 7.284 4.709 1.00 0.00 H new ATOM 380 N CYS A 28 -7.799 3.272 0.169 1.00 0.00 N ATOM 381 CA CYS A 28 -9.246 3.101 0.116 1.00 0.00 C ATOM 382 C CYS A 28 -9.956 4.262 0.807 1.00 0.00 C ATOM 383 O CYS A 28 -9.564 4.682 1.895 1.00 0.00 O ATOM 384 CB CYS A 28 -9.649 1.779 0.773 1.00 0.00 C ATOM 385 SG CYS A 28 -11.335 1.227 0.359 1.00 0.00 S ATOM 0 H CYS A 28 -7.330 2.683 0.857 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.547 3.085 -0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.941 1.006 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.568 1.884 1.855 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.875 0.665 1.399 1.00 0.00 H new ATOM 390 N GLN A 29 -11.003 4.773 0.167 1.00 0.00 N ATOM 391 CA GLN A 29 -11.767 5.885 0.720 1.00 0.00 C ATOM 392 C GLN A 29 -12.884 5.380 1.627 1.00 0.00 C ATOM 393 O GLN A 29 -13.148 5.956 2.682 1.00 0.00 O ATOM 394 CB GLN A 29 -12.354 6.738 -0.406 1.00 0.00 C ATOM 395 CG GLN A 29 -11.366 7.730 -0.996 1.00 0.00 C ATOM 396 CD GLN A 29 -11.303 9.027 -0.213 1.00 0.00 C ATOM 397 OE1 GLN A 29 -10.773 9.070 0.897 1.00 0.00 O ATOM 398 NE2 GLN A 29 -11.846 10.093 -0.790 1.00 0.00 N ATOM 0 H GLN A 29 -11.341 4.435 -0.734 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.090 6.498 1.315 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.714 6.081 -1.198 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.219 7.282 -0.026 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.375 7.278 -1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.646 7.946 -2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.275 10.011 -1.712 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.834 10.994 -0.311 1.00 0.00 H new ATOM 407 N GLU A 30 -13.537 4.300 1.208 1.00 0.00 N ATOM 408 CA GLU A 30 -14.627 3.719 1.983 1.00 0.00 C ATOM 409 C GLU A 30 -14.151 3.320 3.377 1.00 0.00 C ATOM 410 O GLU A 30 -14.854 3.527 4.367 1.00 0.00 O ATOM 411 CB GLU A 30 -15.202 2.499 1.261 1.00 0.00 C ATOM 412 CG GLU A 30 -15.878 2.835 -0.058 1.00 0.00 C ATOM 413 CD GLU A 30 -17.008 1.882 -0.395 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.868 1.650 0.480 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.032 1.367 -1.532 1.00 0.00 O ATOM 0 H GLU A 30 -13.330 3.811 0.337 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.407 4.473 2.086 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.400 1.785 1.077 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.923 2.007 1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -16.267 3.852 -0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -15.138 2.812 -0.858 1.00 0.00 H new ATOM 422 N ASP A 31 -12.954 2.748 3.446 1.00 0.00 N ATOM 423 CA ASP A 31 -12.383 2.321 4.718 1.00 0.00 C ATOM 424 C ASP A 31 -11.346 3.324 5.213 1.00 0.00 C ATOM 425 O ASP A 31 -11.072 3.410 6.409 1.00 0.00 O ATOM 426 CB ASP A 31 -11.746 0.938 4.576 1.00 0.00 C ATOM 427 CG ASP A 31 -12.772 -0.150 4.325 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.300 -0.706 5.310 1.00 0.00 O ATOM 429 OD2 ASP A 31 -13.046 -0.445 3.142 1.00 0.00 O ATOM 0 H ASP A 31 -12.360 2.569 2.636 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.189 2.268 5.450 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.030 0.954 3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.187 0.704 5.482 1.00 0.00 H new ATOM 434 N GLY A 32 -10.772 4.081 4.283 1.00 0.00 N ATOM 435 CA GLY A 32 -9.771 5.068 4.644 1.00 0.00 C ATOM 436 C GLY A 32 -8.443 4.438 5.014 1.00 0.00 C ATOM 437 O GLY A 32 -7.681 4.995 5.805 1.00 0.00 O ATOM 0 H GLY A 32 -10.982 4.028 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.624 5.754 3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.135 5.660 5.484 1.00 0.00 H new ATOM 441 N LYS A 33 -8.164 3.271 4.443 1.00 0.00 N ATOM 442 CA LYS A 33 -6.919 2.563 4.717 1.00 0.00 C ATOM 443 C LYS A 33 -6.241 2.132 3.420 1.00 0.00 C ATOM 444 O LYS A 33 -6.895 1.973 2.389 1.00 0.00 O ATOM 445 CB LYS A 33 -7.188 1.339 5.595 1.00 0.00 C ATOM 446 CG LYS A 33 -8.334 0.474 5.099 1.00 0.00 C ATOM 447 CD LYS A 33 -7.835 -0.668 4.230 1.00 0.00 C ATOM 448 CE LYS A 33 -7.130 -1.732 5.057 1.00 0.00 C ATOM 449 NZ LYS A 33 -8.097 -2.637 5.737 1.00 0.00 N ATOM 0 H LYS A 33 -8.784 2.795 3.787 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.252 3.243 5.246 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.283 0.734 5.647 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.408 1.671 6.610 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.882 0.072 5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.034 1.086 4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.675 -1.116 3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.151 -0.280 3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.475 -2.318 4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.496 -1.252 5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.842 -2.725 6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.056 -2.244 5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.069 -3.575 5.289 1.00 0.00 H new ATOM 463 N VAL A 34 -4.927 1.944 3.479 1.00 0.00 N ATOM 464 CA VAL A 34 -4.161 1.529 2.310 1.00 0.00 C ATOM 465 C VAL A 34 -4.358 0.045 2.022 1.00 0.00 C ATOM 466 O VAL A 34 -4.338 -0.782 2.934 1.00 0.00 O ATOM 467 CB VAL A 34 -2.658 1.810 2.495 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.344 3.265 2.182 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.219 1.453 3.907 1.00 0.00 C ATOM 0 H VAL A 34 -4.370 2.072 4.324 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.531 2.112 1.466 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.101 1.185 1.797 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.278 3.445 2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.620 3.483 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.909 3.912 2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.154 1.658 4.020 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.781 2.050 4.625 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.406 0.395 4.090 1.00 0.00 H new ATOM 479 N ILE A 35 -4.547 -0.285 0.749 1.00 0.00 N ATOM 480 CA ILE A 35 -4.745 -1.671 0.341 1.00 0.00 C ATOM 481 C ILE A 35 -3.877 -2.019 -0.864 1.00 0.00 C ATOM 482 O ILE A 35 -3.605 -1.170 -1.713 1.00 0.00 O ATOM 483 CB ILE A 35 -6.220 -1.950 -0.005 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.619 -1.199 -1.277 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.120 -1.553 1.155 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.928 -1.669 -1.871 1.00 0.00 C ATOM 0 H ILE A 35 -4.567 0.388 -0.017 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.454 -2.294 1.187 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.340 -3.019 -0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.692 -0.135 -1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.830 -1.315 -2.020 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.159 -1.756 0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.848 -2.128 2.040 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.999 -0.490 1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.147 -1.093 -2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.853 -2.726 -2.127 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.729 -1.528 -1.145 1.00 0.00 H new ATOM 498 N CYS A 36 -3.447 -3.274 -0.933 1.00 0.00 N ATOM 499 CA CYS A 36 -2.611 -3.737 -2.034 1.00 0.00 C ATOM 500 C CYS A 36 -3.460 -4.369 -3.133 1.00 0.00 C ATOM 501 O CYS A 36 -4.683 -4.454 -3.016 1.00 0.00 O ATOM 502 CB CYS A 36 -1.579 -4.747 -1.528 1.00 0.00 C ATOM 503 SG CYS A 36 -2.303 -6.216 -0.732 1.00 0.00 S ATOM 0 H CYS A 36 -3.664 -3.989 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.092 -2.874 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.961 -5.069 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.919 -4.250 -0.817 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.400 -5.882 -0.120 1.00 0.00 H new ATOM 508 N TRP A 37 -2.804 -4.810 -4.200 1.00 0.00 N ATOM 509 CA TRP A 37 -3.498 -5.435 -5.320 1.00 0.00 C ATOM 510 C TRP A 37 -4.430 -6.540 -4.835 1.00 0.00 C ATOM 511 O TRP A 37 -5.623 -6.539 -5.143 1.00 0.00 O ATOM 512 CB TRP A 37 -2.489 -6.003 -6.319 1.00 0.00 C ATOM 513 CG TRP A 37 -1.175 -5.282 -6.311 1.00 0.00 C ATOM 514 CD1 TRP A 37 0.069 -5.846 -6.267 1.00 0.00 C ATOM 515 CD2 TRP A 37 -0.974 -3.865 -6.346 1.00 0.00 C ATOM 516 NE1 TRP A 37 1.030 -4.864 -6.273 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.416 -3.640 -6.321 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.834 -2.764 -6.397 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.963 -2.360 -6.345 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.289 -1.495 -6.421 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.099 -1.301 -6.395 1.00 0.00 C ATOM 0 H TRP A 37 -1.792 -4.746 -4.313 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.098 -4.671 -5.815 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.319 -7.056 -6.094 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.915 -5.956 -7.321 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.267 -6.907 -6.233 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.038 -5.021 -6.246 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.905 -2.903 -6.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.032 -2.209 -6.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.944 -0.637 -6.460 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.494 -0.296 -6.415 1.00 0.00 H new ATOM 532 N LEU A 38 -3.879 -7.481 -4.077 1.00 0.00 N ATOM 533 CA LEU A 38 -4.662 -8.593 -3.549 1.00 0.00 C ATOM 534 C LEU A 38 -5.899 -8.088 -2.813 1.00 0.00 C ATOM 535 O LEU A 38 -6.999 -8.613 -2.991 1.00 0.00 O ATOM 536 CB LEU A 38 -3.807 -9.444 -2.608 1.00 0.00 C ATOM 537 CG LEU A 38 -3.051 -10.605 -3.255 1.00 0.00 C ATOM 538 CD1 LEU A 38 -4.023 -11.658 -3.764 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.166 -10.102 -4.386 1.00 0.00 C ATOM 0 H LEU A 38 -2.894 -7.497 -3.814 1.00 0.00 H new ATOM 0 HA LEU A 38 -4.987 -9.206 -4.389 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.083 -8.793 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.452 -9.847 -1.827 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.414 -11.064 -2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.466 -12.476 -4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.613 -12.041 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.687 -11.212 -4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.636 -10.942 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.783 -9.617 -5.142 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.444 -9.386 -3.992 1.00 0.00 H new ATOM 551 N CYS A 39 -5.712 -7.064 -1.987 1.00 0.00 N ATOM 552 CA CYS A 39 -6.811 -6.485 -1.225 1.00 0.00 C ATOM 553 C CYS A 39 -7.855 -5.873 -2.155 1.00 0.00 C ATOM 554 O CYS A 39 -9.037 -6.209 -2.083 1.00 0.00 O ATOM 555 CB CYS A 39 -6.286 -5.420 -0.260 1.00 0.00 C ATOM 556 SG CYS A 39 -5.406 -6.095 1.185 1.00 0.00 S ATOM 0 H CYS A 39 -4.808 -6.618 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.283 -7.284 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.615 -4.753 -0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.124 -4.816 0.088 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.303 -7.385 1.066 1.00 0.00 H new ATOM 561 N GLU A 40 -7.409 -4.974 -3.026 1.00 0.00 N ATOM 562 CA GLU A 40 -8.305 -4.316 -3.970 1.00 0.00 C ATOM 563 C GLU A 40 -9.150 -5.340 -4.723 1.00 0.00 C ATOM 564 O GLU A 40 -10.361 -5.176 -4.867 1.00 0.00 O ATOM 565 CB GLU A 40 -7.505 -3.469 -4.962 1.00 0.00 C ATOM 566 CG GLU A 40 -8.362 -2.810 -6.030 1.00 0.00 C ATOM 567 CD GLU A 40 -8.806 -3.784 -7.104 1.00 0.00 C ATOM 568 OE1 GLU A 40 -7.972 -4.140 -7.963 1.00 0.00 O ATOM 569 OE2 GLU A 40 -9.986 -4.190 -7.087 1.00 0.00 O ATOM 0 H GLU A 40 -6.434 -4.685 -3.098 1.00 0.00 H new ATOM 0 HA GLU A 40 -8.972 -3.666 -3.405 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.965 -2.697 -4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.758 -4.099 -5.445 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.240 -2.365 -5.562 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.800 -1.998 -6.491 1.00 0.00 H new ATOM 576 N ARG A 41 -8.500 -6.395 -5.203 1.00 0.00 N ATOM 577 CA ARG A 41 -9.190 -7.445 -5.944 1.00 0.00 C ATOM 578 C ARG A 41 -9.844 -8.442 -4.992 1.00 0.00 C ATOM 579 O ARG A 41 -10.200 -9.552 -5.388 1.00 0.00 O ATOM 580 CB ARG A 41 -8.212 -8.172 -6.869 1.00 0.00 C ATOM 581 CG ARG A 41 -7.546 -7.262 -7.888 1.00 0.00 C ATOM 582 CD ARG A 41 -7.110 -8.034 -9.123 1.00 0.00 C ATOM 583 NE ARG A 41 -6.631 -7.149 -10.181 1.00 0.00 N ATOM 584 CZ ARG A 41 -5.384 -6.697 -10.253 1.00 0.00 C ATOM 585 NH1 ARG A 41 -4.495 -7.046 -9.334 1.00 0.00 N ATOM 586 NH2 ARG A 41 -5.024 -5.895 -11.247 1.00 0.00 N ATOM 0 H ARG A 41 -7.497 -6.546 -5.092 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.970 -6.979 -6.546 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.442 -8.652 -6.265 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -8.744 -8.965 -7.395 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.237 -6.471 -8.178 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.680 -6.779 -7.435 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.321 -8.735 -8.852 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.947 -8.624 -9.496 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.290 -6.862 -10.905 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.768 -7.663 -8.569 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.538 -6.697 -9.392 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.705 -5.625 -11.957 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.066 -5.548 -11.301 1.00 0.00 H new ATOM 600 N SER A 42 -9.997 -8.039 -3.734 1.00 0.00 N ATOM 601 CA SER A 42 -10.604 -8.898 -2.725 1.00 0.00 C ATOM 602 C SER A 42 -12.012 -8.422 -2.382 1.00 0.00 C ATOM 603 O SER A 42 -12.254 -7.225 -2.229 1.00 0.00 O ATOM 604 CB SER A 42 -9.741 -8.925 -1.462 1.00 0.00 C ATOM 605 OG SER A 42 -10.191 -9.918 -0.557 1.00 0.00 O ATOM 0 H SER A 42 -9.709 -7.123 -3.390 1.00 0.00 H new ATOM 0 HA SER A 42 -10.670 -9.906 -3.134 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.703 -9.118 -1.732 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.768 -7.949 -0.978 1.00 0.00 H new ATOM 0 HG SER A 42 -9.622 -9.916 0.241 1.00 0.00 H new ATOM 611 N GLN A 43 -12.937 -9.369 -2.262 1.00 0.00 N ATOM 612 CA GLN A 43 -14.322 -9.047 -1.938 1.00 0.00 C ATOM 613 C GLN A 43 -14.395 -8.073 -0.767 1.00 0.00 C ATOM 614 O GLN A 43 -15.406 -7.400 -0.569 1.00 0.00 O ATOM 615 CB GLN A 43 -15.099 -10.322 -1.605 1.00 0.00 C ATOM 616 CG GLN A 43 -15.261 -11.263 -2.788 1.00 0.00 C ATOM 617 CD GLN A 43 -16.119 -12.469 -2.461 1.00 0.00 C ATOM 618 OE1 GLN A 43 -16.544 -12.652 -1.320 1.00 0.00 O ATOM 619 NE2 GLN A 43 -16.380 -13.300 -3.464 1.00 0.00 N ATOM 0 H GLN A 43 -12.753 -10.365 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.772 -8.572 -2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.588 -10.849 -0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -16.086 -10.049 -1.231 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.707 -10.720 -3.621 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -14.278 -11.600 -3.117 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.007 -13.110 -4.394 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.953 -14.128 -3.304 1.00 0.00 H new ATOM 628 N GLU A 44 -13.315 -8.003 0.006 1.00 0.00 N ATOM 629 CA GLU A 44 -13.259 -7.110 1.158 1.00 0.00 C ATOM 630 C GLU A 44 -13.291 -5.650 0.717 1.00 0.00 C ATOM 631 O GLU A 44 -14.023 -4.836 1.281 1.00 0.00 O ATOM 632 CB GLU A 44 -11.995 -7.379 1.977 1.00 0.00 C ATOM 633 CG GLU A 44 -11.860 -8.823 2.432 1.00 0.00 C ATOM 634 CD GLU A 44 -10.975 -8.969 3.655 1.00 0.00 C ATOM 635 OE1 GLU A 44 -11.108 -8.145 4.585 1.00 0.00 O ATOM 636 OE2 GLU A 44 -10.150 -9.905 3.683 1.00 0.00 O ATOM 0 H GLU A 44 -12.469 -8.553 -0.144 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.134 -7.303 1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.122 -7.112 1.381 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.994 -6.730 2.852 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.849 -9.224 2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.449 -9.420 1.618 1.00 0.00 H new ATOM 643 N HIS A 45 -12.492 -5.325 -0.294 1.00 0.00 N ATOM 644 CA HIS A 45 -12.428 -3.963 -0.811 1.00 0.00 C ATOM 645 C HIS A 45 -12.874 -3.914 -2.270 1.00 0.00 C ATOM 646 O HIS A 45 -12.641 -2.927 -2.967 1.00 0.00 O ATOM 647 CB HIS A 45 -11.009 -3.411 -0.681 1.00 0.00 C ATOM 648 CG HIS A 45 -10.552 -3.261 0.738 1.00 0.00 C ATOM 649 ND1 HIS A 45 -9.688 -4.001 1.472 1.00 0.00 N flip ATOM 650 CD2 HIS A 45 -10.993 -2.254 1.569 1.00 0.00 C flip ATOM 651 CE1 HIS A 45 -9.624 -3.432 2.720 1.00 0.00 C flip ATOM 652 NE2 HIS A 45 -10.420 -2.379 2.752 1.00 0.00 N flip ATOM 0 H HIS A 45 -11.880 -5.986 -0.772 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.105 -3.345 -0.221 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.321 -4.072 -1.208 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.959 -2.441 -1.175 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -9.179 -4.827 1.157 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.698 -1.483 1.295 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -9.021 -3.788 3.542 1.00 0.00 H new ATOM 660 N ARG A 46 -13.515 -4.986 -2.724 1.00 0.00 N ATOM 661 CA ARG A 46 -13.991 -5.066 -4.099 1.00 0.00 C ATOM 662 C ARG A 46 -15.034 -3.987 -4.377 1.00 0.00 C ATOM 663 O ARG A 46 -16.073 -3.930 -3.722 1.00 0.00 O ATOM 664 CB ARG A 46 -14.586 -6.448 -4.376 1.00 0.00 C ATOM 665 CG ARG A 46 -14.783 -6.741 -5.854 1.00 0.00 C ATOM 666 CD ARG A 46 -15.960 -7.676 -6.084 1.00 0.00 C ATOM 667 NE ARG A 46 -15.775 -8.508 -7.270 1.00 0.00 N ATOM 668 CZ ARG A 46 -16.328 -9.706 -7.421 1.00 0.00 C ATOM 669 NH1 ARG A 46 -17.098 -10.210 -6.466 1.00 0.00 N ATOM 670 NH2 ARG A 46 -16.112 -10.403 -8.529 1.00 0.00 N ATOM 0 H ARG A 46 -13.717 -5.811 -2.159 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.140 -4.905 -4.761 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -13.933 -7.208 -3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.546 -6.529 -3.867 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -14.948 -5.808 -6.392 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.876 -7.188 -6.261 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -16.092 -8.314 -5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.873 -7.090 -6.191 1.00 0.00 H new ATOM 0 HE ARG A 46 -15.189 -8.149 -8.024 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -17.267 -9.677 -5.613 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -17.521 -11.130 -6.585 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -15.521 -10.019 -9.266 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -16.537 -11.323 -8.644 1.00 0.00 H new ATOM 684 N GLY A 47 -14.747 -3.132 -5.354 1.00 0.00 N ATOM 685 CA GLY A 47 -15.668 -2.066 -5.701 1.00 0.00 C ATOM 686 C GLY A 47 -15.295 -0.745 -5.058 1.00 0.00 C ATOM 687 O GLY A 47 -15.637 0.322 -5.571 1.00 0.00 O ATOM 0 H GLY A 47 -13.893 -3.159 -5.911 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.689 -1.946 -6.784 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.675 -2.345 -5.392 1.00 0.00 H new ATOM 691 N HIS A 48 -14.594 -0.814 -3.931 1.00 0.00 N ATOM 692 CA HIS A 48 -14.175 0.387 -3.216 1.00 0.00 C ATOM 693 C HIS A 48 -13.230 1.226 -4.071 1.00 0.00 C ATOM 694 O HIS A 48 -12.292 0.704 -4.673 1.00 0.00 O ATOM 695 CB HIS A 48 -13.493 0.011 -1.901 1.00 0.00 C ATOM 696 CG HIS A 48 -14.328 -0.873 -1.025 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.931 -1.277 0.232 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.544 -1.429 -1.231 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.867 -2.045 0.761 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.857 -2.152 -0.106 1.00 0.00 N ATOM 0 H HIS A 48 -14.304 -1.688 -3.493 1.00 0.00 H new ATOM 0 HA HIS A 48 -15.064 0.980 -2.999 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.552 -0.493 -2.120 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -13.247 0.922 -1.355 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -16.155 -1.324 -2.115 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.829 -2.507 1.737 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.715 -2.685 0.037 1.00 0.00 H new ATOM 708 N HIS A 49 -13.485 2.530 -4.119 1.00 0.00 N ATOM 709 CA HIS A 49 -12.657 3.442 -4.901 1.00 0.00 C ATOM 710 C HIS A 49 -11.321 3.692 -4.207 1.00 0.00 C ATOM 711 O HIS A 49 -11.275 4.224 -3.097 1.00 0.00 O ATOM 712 CB HIS A 49 -13.387 4.767 -5.120 1.00 0.00 C ATOM 713 CG HIS A 49 -14.507 4.677 -6.111 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.831 4.574 -5.742 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.493 4.677 -7.464 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.584 4.512 -6.826 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.796 4.574 -7.884 1.00 0.00 N ATOM 0 H HIS A 49 -14.257 2.978 -3.626 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.463 2.979 -5.869 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.784 5.116 -4.167 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.671 5.515 -5.460 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.620 4.745 -8.096 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.660 4.425 -6.844 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -16.105 4.549 -8.856 1.00 0.00 H new ATOM 726 N THR A 50 -10.234 3.305 -4.868 1.00 0.00 N ATOM 727 CA THR A 50 -8.898 3.486 -4.314 1.00 0.00 C ATOM 728 C THR A 50 -8.091 4.480 -5.141 1.00 0.00 C ATOM 729 O THR A 50 -8.332 4.650 -6.336 1.00 0.00 O ATOM 730 CB THR A 50 -8.133 2.151 -4.247 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.138 1.518 -5.531 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.756 1.221 -3.216 1.00 0.00 C ATOM 0 H THR A 50 -10.253 2.864 -5.788 1.00 0.00 H new ATOM 0 HA THR A 50 -9.024 3.875 -3.304 1.00 0.00 H new ATOM 0 HB THR A 50 -7.106 2.362 -3.950 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.648 0.671 -5.480 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.199 0.285 -3.187 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.724 1.693 -2.234 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.792 1.018 -3.488 1.00 0.00 H new ATOM 740 N PHE A 51 -7.130 5.135 -4.497 1.00 0.00 N ATOM 741 CA PHE A 51 -6.286 6.113 -5.173 1.00 0.00 C ATOM 742 C PHE A 51 -4.838 5.995 -4.709 1.00 0.00 C ATOM 743 O PHE A 51 -4.552 5.637 -3.566 1.00 0.00 O ATOM 744 CB PHE A 51 -6.803 7.530 -4.913 1.00 0.00 C ATOM 745 CG PHE A 51 -8.293 7.658 -5.046 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.138 7.076 -4.115 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.850 8.361 -6.103 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.510 7.193 -4.234 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.221 8.481 -6.227 1.00 0.00 C ATOM 750 CZ PHE A 51 -11.052 7.895 -5.293 1.00 0.00 C ATOM 0 H PHE A 51 -6.917 5.006 -3.508 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.323 5.910 -6.243 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.508 7.837 -3.910 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.324 8.217 -5.611 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.720 6.524 -3.286 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.205 8.820 -6.838 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.157 6.736 -3.500 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.642 9.033 -7.054 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.124 7.985 -5.390 1.00 0.00 H new ATOM 760 N PRO A 52 -3.899 6.302 -5.617 1.00 0.00 N ATOM 761 CA PRO A 52 -2.464 6.238 -5.325 1.00 0.00 C ATOM 762 C PRO A 52 -2.021 7.327 -4.354 1.00 0.00 C ATOM 763 O PRO A 52 -1.582 8.402 -4.767 1.00 0.00 O ATOM 764 CB PRO A 52 -1.814 6.446 -6.694 1.00 0.00 C ATOM 765 CG PRO A 52 -2.823 7.207 -7.482 1.00 0.00 C ATOM 766 CD PRO A 52 -4.167 6.736 -6.998 1.00 0.00 C ATOM 0 HA PRO A 52 -2.187 5.299 -4.845 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.879 7.000 -6.608 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.578 5.494 -7.169 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.708 8.280 -7.331 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.706 7.021 -8.550 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.909 7.534 -7.032 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.550 5.919 -7.609 1.00 0.00 H new