USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 479 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 58 ASN : amide:sc= 0.94 K(o=0.78,f=-0.18) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= -0.157 USER MOD Set 2.1: A 24 HIS : no HD1:sc= -1.55 K(o=-0.7,f=-6.5!) USER MOD Set 2.2: A 43 TYR OH : rot -2:sc= 0.847 USER MOD Set 3.1: A 30 CYS SG : rot -165:sc= 2.09 USER MOD Set 3.2: A 33 CYS SG : rot 131:sc= 0.673 USER MOD Set 3.3: A 63 CYS SG : rot 12:sc= -1.32! USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0.864 (180deg=0.833) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.03 F(o=-1.8,f=-1) USER MOD Single : A 16 CYS SG : rot 72:sc= -0.562 USER MOD Single : A 17 THR OG1 : rot 77:sc= 0.407 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 21 THR OG1 : rot 154:sc= -1.6! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 172:sc= -0.0154 (180deg=-0.147) USER MOD Single : A 35 GLN :FLIP amide:sc=-0.00969 F(o=-0.92,f=-0.0097) USER MOD Single : A 36 GLN : amide:sc= -0.858 K(o=-0.86,f=-1.5) USER MOD Single : A 51 CYS SG : rot 180:sc=0.000251 USER MOD Single : A 54 TYR OH : rot 17:sc= 1.1 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.499 3.266 -6.799 1.00 0.00 N ATOM 157 CA PRO A 9 64.758 3.858 -7.279 1.00 0.00 C ATOM 158 C PRO A 9 65.913 2.896 -7.019 1.00 0.00 C ATOM 159 O PRO A 9 65.713 1.698 -6.865 1.00 0.00 O ATOM 160 CB PRO A 9 64.955 5.048 -6.345 1.00 0.00 C ATOM 161 CG PRO A 9 64.302 4.651 -5.088 1.00 0.00 C ATOM 162 CD PRO A 9 63.228 3.651 -5.407 1.00 0.00 C ATOM 0 HA PRO A 9 64.728 4.100 -8.341 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.013 5.259 -6.191 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.506 5.952 -6.756 1.00 0.00 H new ATOM 0 HG2 PRO A 9 65.031 4.219 -4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.874 5.522 -4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.273 2.791 -4.739 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.234 4.086 -5.300 1.00 0.00 H new ATOM 170 N ARG A 10 67.108 3.423 -6.990 1.00 0.00 N ATOM 171 CA ARG A 10 68.262 2.705 -6.562 1.00 0.00 C ATOM 172 C ARG A 10 69.002 3.502 -5.524 1.00 0.00 C ATOM 173 O ARG A 10 70.051 3.081 -5.046 1.00 0.00 O ATOM 174 CB ARG A 10 69.174 2.415 -7.722 1.00 0.00 C ATOM 175 CG ARG A 10 68.663 1.360 -8.670 1.00 0.00 C ATOM 176 CD ARG A 10 68.503 0.024 -7.984 1.00 0.00 C ATOM 177 NE ARG A 10 68.053 -1.015 -8.903 1.00 0.00 N ATOM 178 CZ ARG A 10 68.237 -2.322 -8.716 1.00 0.00 C ATOM 179 NH1 ARG A 10 68.837 -2.772 -7.609 1.00 0.00 N ATOM 180 NH2 ARG A 10 67.809 -3.178 -9.625 1.00 0.00 N ATOM 0 H ARG A 10 67.302 4.384 -7.271 1.00 0.00 H new ATOM 0 HA ARG A 10 67.937 1.757 -6.132 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.337 3.338 -8.279 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.143 2.100 -7.336 1.00 0.00 H new ATOM 0 HG2 ARG A 10 67.704 1.675 -9.082 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.353 1.259 -9.508 1.00 0.00 H new ATOM 0 HD2 ARG A 10 69.454 -0.272 -7.541 1.00 0.00 H new ATOM 0 HD3 ARG A 10 67.787 0.120 -7.168 1.00 0.00 H new ATOM 0 HE ARG A 10 67.563 -0.721 -9.748 1.00 0.00 H new ATOM 0 HH11 ARG A 10 69.158 -2.113 -6.899 1.00 0.00 H new ATOM 0 HH12 ARG A 10 68.974 -3.774 -7.474 1.00 0.00 H new ATOM 0 HH21 ARG A 10 67.340 -2.838 -10.465 1.00 0.00 H new ATOM 0 HH22 ARG A 10 67.947 -4.179 -9.488 1.00 0.00 H new ATOM 194 N LYS A 11 68.465 4.653 -5.171 1.00 0.00 N ATOM 195 CA LYS A 11 69.108 5.487 -4.203 1.00 0.00 C ATOM 196 C LYS A 11 68.265 5.492 -2.953 1.00 0.00 C ATOM 197 O LYS A 11 67.036 5.550 -3.040 1.00 0.00 O ATOM 198 CB LYS A 11 69.217 6.908 -4.727 1.00 0.00 C ATOM 199 CG LYS A 11 69.735 7.054 -6.165 1.00 0.00 C ATOM 200 CD LYS A 11 71.243 7.213 -6.269 1.00 0.00 C ATOM 201 CE LYS A 11 72.034 5.974 -5.853 1.00 0.00 C ATOM 202 NZ LYS A 11 73.497 6.175 -5.986 1.00 0.00 N ATOM 0 H LYS A 11 67.590 5.021 -5.543 1.00 0.00 H new ATOM 0 HA LYS A 11 70.109 5.107 -3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.233 7.373 -4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.876 7.469 -4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 11 69.432 6.178 -6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.257 7.918 -6.626 1.00 0.00 H new ATOM 0 HD2 LYS A 11 71.500 7.466 -7.298 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.552 8.053 -5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 11 71.796 5.723 -4.820 1.00 0.00 H new ATOM 0 HE3 LYS A 11 71.728 5.126 -6.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 73.997 5.342 -5.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 73.740 6.305 -6.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 73.782 7.018 -5.448 1.00 0.00 H new ATOM 216 N LEU A 12 68.908 5.444 -1.822 1.00 0.00 N ATOM 217 CA LEU A 12 68.248 5.435 -0.529 1.00 0.00 C ATOM 218 C LEU A 12 67.310 6.646 -0.265 1.00 0.00 C ATOM 219 O LEU A 12 66.133 6.440 0.046 1.00 0.00 O ATOM 220 CB LEU A 12 69.266 5.274 0.597 1.00 0.00 C ATOM 221 CG LEU A 12 68.733 5.511 2.000 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.635 4.544 2.338 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.815 5.377 2.992 1.00 0.00 C ATOM 0 H LEU A 12 69.926 5.409 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 12 67.587 4.568 -0.550 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.678 4.266 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.091 5.964 0.419 1.00 0.00 H new ATOM 0 HG LEU A 12 68.331 6.524 2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.276 4.740 3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.814 4.664 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 12 68.017 3.525 2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.416 5.550 3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.236 4.373 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.595 6.109 2.781 1.00 0.00 H new ATOM 235 N PRO A 13 67.773 7.914 -0.391 1.00 0.00 N ATOM 236 CA PRO A 13 66.928 9.068 -0.044 1.00 0.00 C ATOM 237 C PRO A 13 65.746 9.199 -1.015 1.00 0.00 C ATOM 238 O PRO A 13 64.626 9.535 -0.627 1.00 0.00 O ATOM 239 CB PRO A 13 67.905 10.244 -0.140 1.00 0.00 C ATOM 240 CG PRO A 13 68.914 9.812 -1.143 1.00 0.00 C ATOM 241 CD PRO A 13 69.105 8.346 -0.898 1.00 0.00 C ATOM 0 HA PRO A 13 66.462 8.995 0.938 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.398 11.156 -0.455 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.369 10.454 0.824 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.566 10.000 -2.159 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.850 10.357 -1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.380 7.817 -1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.894 8.158 -0.170 1.00 0.00 H new ATOM 249 N GLN A 14 66.003 8.848 -2.257 1.00 0.00 N ATOM 250 CA GLN A 14 65.000 8.831 -3.299 1.00 0.00 C ATOM 251 C GLN A 14 63.958 7.735 -3.028 1.00 0.00 C ATOM 252 O GLN A 14 62.788 7.888 -3.340 1.00 0.00 O ATOM 253 CB GLN A 14 65.682 8.652 -4.658 1.00 0.00 C ATOM 254 CG GLN A 14 66.488 9.881 -5.076 1.00 0.00 C ATOM 255 CD GLN A 14 67.399 9.683 -6.285 1.00 0.00 C ATOM 256 OE1 GLN A 14 67.085 8.760 -7.147 1.00 0.00 O flip ATOM 257 NE2 GLN A 14 68.425 10.351 -6.407 1.00 0.00 N flip ATOM 0 H GLN A 14 66.929 8.562 -2.575 1.00 0.00 H new ATOM 0 HA GLN A 14 64.465 9.781 -3.310 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.342 7.785 -4.618 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.926 8.443 -5.415 1.00 0.00 H new ATOM 0 HG2 GLN A 14 65.794 10.693 -5.293 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.098 10.200 -4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 14 68.651 11.069 -5.719 1.00 0.00 H new ATOM 0 HE22 GLN A 14 69.050 10.187 -7.196 1.00 0.00 H new ATOM 266 N LEU A 15 64.393 6.641 -2.426 1.00 0.00 N ATOM 267 CA LEU A 15 63.511 5.580 -2.034 1.00 0.00 C ATOM 268 C LEU A 15 62.628 5.999 -0.894 1.00 0.00 C ATOM 269 O LEU A 15 61.450 5.721 -0.894 1.00 0.00 O ATOM 270 CB LEU A 15 64.313 4.397 -1.615 1.00 0.00 C ATOM 271 CG LEU A 15 63.532 3.241 -1.096 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.608 2.672 -2.160 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.475 2.227 -0.611 1.00 0.00 C ATOM 0 H LEU A 15 65.373 6.473 -2.199 1.00 0.00 H new ATOM 0 HA LEU A 15 62.882 5.330 -2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.903 4.060 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 15 65.017 4.712 -0.845 1.00 0.00 H new ATOM 0 HG LEU A 15 62.894 3.571 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 15 62.053 1.830 -1.747 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.909 3.443 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.198 2.335 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.922 1.370 -0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 15 65.117 1.905 -1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 15 65.088 2.651 0.185 1.00 0.00 H new ATOM 285 N CYS A 16 63.202 6.652 0.074 1.00 0.00 N ATOM 286 CA CYS A 16 62.452 7.146 1.223 1.00 0.00 C ATOM 287 C CYS A 16 61.320 8.058 0.730 1.00 0.00 C ATOM 288 O CYS A 16 60.196 8.006 1.229 1.00 0.00 O ATOM 289 CB CYS A 16 63.398 7.899 2.148 1.00 0.00 C ATOM 290 SG CYS A 16 64.810 6.929 2.707 1.00 0.00 S ATOM 0 H CYS A 16 64.199 6.864 0.102 1.00 0.00 H new ATOM 0 HA CYS A 16 62.012 6.317 1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.763 8.787 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.840 8.243 3.019 1.00 0.00 H new ATOM 0 HG CYS A 16 65.638 6.759 1.719 1.00 0.00 H new ATOM 296 N THR A 17 61.636 8.824 -0.293 1.00 0.00 N ATOM 297 CA THR A 17 60.712 9.686 -0.987 1.00 0.00 C ATOM 298 C THR A 17 59.513 8.875 -1.539 1.00 0.00 C ATOM 299 O THR A 17 58.346 9.309 -1.479 1.00 0.00 O ATOM 300 CB THR A 17 61.491 10.366 -2.117 1.00 0.00 C ATOM 301 OG1 THR A 17 62.400 11.333 -1.579 1.00 0.00 O ATOM 302 CG2 THR A 17 60.610 10.948 -3.202 1.00 0.00 C ATOM 0 H THR A 17 62.581 8.862 -0.676 1.00 0.00 H new ATOM 0 HA THR A 17 60.298 10.434 -0.311 1.00 0.00 H new ATOM 0 HB THR A 17 62.067 9.588 -2.618 1.00 0.00 H new ATOM 0 HG1 THR A 17 63.183 10.875 -1.209 1.00 0.00 H new ATOM 0 HG21 THR A 17 61.233 11.412 -3.967 1.00 0.00 H new ATOM 0 HG22 THR A 17 60.014 10.154 -3.652 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.947 11.698 -2.770 1.00 0.00 H new ATOM 310 N GLU A 18 59.816 7.705 -2.023 1.00 0.00 N ATOM 311 CA GLU A 18 58.863 6.781 -2.556 1.00 0.00 C ATOM 312 C GLU A 18 57.979 6.205 -1.484 1.00 0.00 C ATOM 313 O GLU A 18 56.764 6.166 -1.621 1.00 0.00 O ATOM 314 CB GLU A 18 59.611 5.729 -3.267 1.00 0.00 C ATOM 315 CG GLU A 18 60.222 6.268 -4.529 1.00 0.00 C ATOM 316 CD GLU A 18 59.194 6.754 -5.521 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.722 5.952 -6.346 1.00 0.00 O ATOM 318 OE2 GLU A 18 58.850 7.957 -5.510 1.00 0.00 O ATOM 0 H GLU A 18 60.774 7.357 -2.057 1.00 0.00 H new ATOM 0 HA GLU A 18 58.193 7.296 -3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.393 5.332 -2.620 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.944 4.901 -3.506 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.894 7.089 -4.279 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.828 5.490 -4.994 1.00 0.00 H new ATOM 325 N LEU A 19 58.595 5.765 -0.410 1.00 0.00 N ATOM 326 CA LEU A 19 57.898 5.312 0.768 1.00 0.00 C ATOM 327 C LEU A 19 57.217 6.430 1.549 1.00 0.00 C ATOM 328 O LEU A 19 56.717 6.177 2.657 1.00 0.00 O ATOM 329 CB LEU A 19 58.827 4.562 1.688 1.00 0.00 C ATOM 330 CG LEU A 19 59.242 3.163 1.261 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.412 3.197 0.356 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.534 2.343 2.449 1.00 0.00 C ATOM 0 H LEU A 19 59.611 5.712 -0.331 1.00 0.00 H new ATOM 0 HA LEU A 19 57.113 4.651 0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.730 5.158 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.350 4.490 2.666 1.00 0.00 H new ATOM 0 HG LEU A 19 58.414 2.716 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.681 2.180 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 19 60.165 3.771 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.253 3.665 0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.831 1.342 2.136 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.344 2.801 3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.644 2.279 3.074 1.00 0.00 H new ATOM 344 N GLN A 20 57.212 7.658 0.996 1.00 0.00 N ATOM 345 CA GLN A 20 56.491 8.795 1.588 1.00 0.00 C ATOM 346 C GLN A 20 57.032 9.113 2.975 1.00 0.00 C ATOM 347 O GLN A 20 56.304 9.597 3.852 1.00 0.00 O ATOM 348 CB GLN A 20 55.006 8.437 1.669 1.00 0.00 C ATOM 349 CG GLN A 20 54.349 8.177 0.323 1.00 0.00 C ATOM 350 CD GLN A 20 52.981 7.530 0.445 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.275 7.809 1.508 1.00 0.00 O flip ATOM 352 NE2 GLN A 20 52.569 6.768 -0.431 1.00 0.00 N flip ATOM 0 H GLN A 20 57.705 7.886 0.133 1.00 0.00 H new ATOM 0 HA GLN A 20 56.630 9.679 0.966 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.892 7.550 2.293 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.476 9.248 2.168 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.252 9.120 -0.216 1.00 0.00 H new ATOM 0 HG3 GLN A 20 54.997 7.534 -0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 20 53.146 6.572 -1.249 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.651 6.334 -0.338 1.00 0.00 H new ATOM 361 N THR A 21 58.298 8.874 3.165 1.00 0.00 N ATOM 362 CA THR A 21 58.897 9.048 4.445 1.00 0.00 C ATOM 363 C THR A 21 60.356 9.524 4.274 1.00 0.00 C ATOM 364 O THR A 21 60.760 9.930 3.180 1.00 0.00 O ATOM 365 CB THR A 21 58.819 7.697 5.237 1.00 0.00 C ATOM 366 OG1 THR A 21 59.169 7.900 6.591 1.00 0.00 O ATOM 367 CG2 THR A 21 59.741 6.634 4.650 1.00 0.00 C ATOM 0 H THR A 21 58.937 8.555 2.437 1.00 0.00 H new ATOM 0 HA THR A 21 58.363 9.809 5.013 1.00 0.00 H new ATOM 0 HB THR A 21 57.790 7.346 5.159 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.746 7.211 7.145 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.654 5.716 5.231 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.458 6.438 3.616 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.772 6.988 4.683 1.00 0.00 H new ATOM 375 N THR A 22 61.122 9.515 5.330 1.00 0.00 N ATOM 376 CA THR A 22 62.505 9.870 5.234 1.00 0.00 C ATOM 377 C THR A 22 63.338 8.687 5.741 1.00 0.00 C ATOM 378 O THR A 22 62.773 7.703 6.250 1.00 0.00 O ATOM 379 CB THR A 22 62.819 11.128 6.068 1.00 0.00 C ATOM 380 OG1 THR A 22 61.629 11.938 6.173 1.00 0.00 O ATOM 381 CG2 THR A 22 63.870 11.957 5.345 1.00 0.00 C ATOM 0 H THR A 22 60.808 9.265 6.268 1.00 0.00 H new ATOM 0 HA THR A 22 62.748 10.095 4.196 1.00 0.00 H new ATOM 0 HB THR A 22 63.171 10.825 7.054 1.00 0.00 H new ATOM 0 HG1 THR A 22 61.824 12.738 6.704 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.096 12.848 5.930 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.777 11.365 5.219 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.491 12.252 4.367 1.00 0.00 H new ATOM 389 N ILE A 23 64.669 8.787 5.629 1.00 0.00 N ATOM 390 CA ILE A 23 65.610 7.750 6.078 1.00 0.00 C ATOM 391 C ILE A 23 65.385 7.398 7.549 1.00 0.00 C ATOM 392 O ILE A 23 65.589 6.277 8.018 1.00 0.00 O ATOM 393 CB ILE A 23 67.039 8.265 5.997 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.296 8.872 4.645 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.012 7.117 6.255 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.735 9.170 4.373 1.00 0.00 C ATOM 0 H ILE A 23 65.129 9.600 5.219 1.00 0.00 H new ATOM 0 HA ILE A 23 65.448 6.884 5.436 1.00 0.00 H new ATOM 0 HB ILE A 23 67.186 9.034 6.755 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.925 8.193 3.877 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.722 9.795 4.558 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.035 7.487 6.197 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.832 6.703 7.247 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.864 6.339 5.506 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.835 9.605 3.379 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.107 9.875 5.116 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.314 8.248 4.425 1.00 0.00 H new ATOM 408 N HIS A 24 64.904 8.382 8.218 1.00 0.00 N ATOM 409 CA HIS A 24 64.751 8.461 9.637 1.00 0.00 C ATOM 410 C HIS A 24 63.550 7.625 10.093 1.00 0.00 C ATOM 411 O HIS A 24 63.266 7.511 11.292 1.00 0.00 O ATOM 412 CB HIS A 24 64.502 9.953 9.976 1.00 0.00 C ATOM 413 CG HIS A 24 65.367 10.922 9.193 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.539 10.554 8.595 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.094 12.141 8.746 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.929 11.513 7.773 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.086 12.533 7.831 1.00 0.00 N ATOM 0 H HIS A 24 64.577 9.229 7.752 1.00 0.00 H new ATOM 0 HA HIS A 24 65.638 8.078 10.142 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.454 10.186 9.789 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.677 10.106 11.041 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.243 12.738 9.039 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.807 11.471 7.146 1.00 0.00 H new ATOM 0 HE2 HIS A 24 66.144 13.414 7.321 1.00 0.00 H new ATOM 425 N ASP A 25 62.843 7.068 9.135 1.00 0.00 N ATOM 426 CA ASP A 25 61.640 6.302 9.421 1.00 0.00 C ATOM 427 C ASP A 25 61.527 5.053 8.542 1.00 0.00 C ATOM 428 O ASP A 25 60.916 4.057 8.945 1.00 0.00 O ATOM 429 CB ASP A 25 60.437 7.199 9.202 1.00 0.00 C ATOM 430 CG ASP A 25 59.131 6.596 9.646 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.988 6.272 10.846 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.192 6.508 8.823 1.00 0.00 O ATOM 0 H ASP A 25 63.078 7.129 8.144 1.00 0.00 H new ATOM 0 HA ASP A 25 61.685 5.960 10.455 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.593 8.135 9.738 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.369 7.446 8.142 1.00 0.00 H new ATOM 437 N ILE A 26 62.109 5.120 7.347 1.00 0.00 N ATOM 438 CA ILE A 26 62.074 4.025 6.360 1.00 0.00 C ATOM 439 C ILE A 26 62.582 2.688 6.891 1.00 0.00 C ATOM 440 O ILE A 26 63.644 2.603 7.531 1.00 0.00 O ATOM 441 CB ILE A 26 62.867 4.387 5.068 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.852 3.218 4.077 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.307 4.730 5.415 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.400 3.543 2.719 1.00 0.00 C ATOM 0 H ILE A 26 62.625 5.940 7.026 1.00 0.00 H new ATOM 0 HA ILE A 26 61.015 3.905 6.130 1.00 0.00 H new ATOM 0 HB ILE A 26 62.386 5.250 4.607 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.427 2.394 4.499 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.826 2.866 3.966 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.851 4.981 4.504 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.324 5.582 6.095 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.780 3.873 5.895 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.350 2.658 2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.811 4.344 2.271 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.437 3.864 2.813 1.00 0.00 H new ATOM 456 N ILE A 27 61.814 1.662 6.657 1.00 0.00 N ATOM 457 CA ILE A 27 62.240 0.363 6.959 1.00 0.00 C ATOM 458 C ILE A 27 62.830 -0.281 5.756 1.00 0.00 C ATOM 459 O ILE A 27 62.149 -0.581 4.771 1.00 0.00 O ATOM 460 CB ILE A 27 61.155 -0.485 7.633 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.789 0.118 8.994 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.576 -1.937 7.760 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.933 0.173 9.994 1.00 0.00 C ATOM 0 H ILE A 27 60.880 1.723 6.252 1.00 0.00 H new ATOM 0 HA ILE A 27 63.028 0.438 7.709 1.00 0.00 H new ATOM 0 HB ILE A 27 60.267 -0.472 7.000 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.412 1.129 8.838 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.974 -0.463 9.426 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.781 -2.506 8.242 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.766 -2.349 6.769 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.484 -2.002 8.360 1.00 0.00 H new ATOM 0 HD11 ILE A 27 61.580 0.614 10.926 1.00 0.00 H new ATOM 0 HD12 ILE A 27 62.298 -0.836 10.185 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.742 0.781 9.588 1.00 0.00 H new ATOM 475 N LEU A 28 64.107 -0.444 5.852 1.00 0.00 N ATOM 476 CA LEU A 28 64.888 -1.024 4.857 1.00 0.00 C ATOM 477 C LEU A 28 65.551 -2.190 5.443 1.00 0.00 C ATOM 478 O LEU A 28 66.097 -2.074 6.568 1.00 0.00 O ATOM 479 CB LEU A 28 65.940 -0.046 4.440 1.00 0.00 C ATOM 480 CG LEU A 28 66.030 0.104 2.967 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.643 0.402 2.464 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.974 1.211 2.618 1.00 0.00 C ATOM 0 H LEU A 28 64.642 -0.157 6.672 1.00 0.00 H new ATOM 0 HA LEU A 28 64.278 -1.305 3.999 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.726 0.925 4.888 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.906 -0.370 4.828 1.00 0.00 H new ATOM 0 HG LEU A 28 66.412 -0.806 2.504 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.666 0.520 1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.977 -0.420 2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.280 1.322 2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 28 67.032 1.312 1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.615 2.145 3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.964 0.984 3.015 1.00 0.00 H new ATOM 494 N GLU A 29 65.543 -3.320 4.799 1.00 0.00 N ATOM 495 CA GLU A 29 66.272 -4.395 5.491 1.00 0.00 C ATOM 496 C GLU A 29 67.462 -4.853 4.759 1.00 0.00 C ATOM 497 O GLU A 29 67.826 -4.214 3.840 1.00 0.00 O ATOM 498 CB GLU A 29 65.431 -5.505 6.032 1.00 0.00 C ATOM 499 CG GLU A 29 64.480 -6.128 5.150 1.00 0.00 C ATOM 500 CD GLU A 29 63.571 -7.120 5.848 1.00 0.00 C ATOM 501 OE1 GLU A 29 63.970 -8.274 6.066 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.421 -6.757 6.188 1.00 0.00 O ATOM 0 H GLU A 29 65.104 -3.532 3.903 1.00 0.00 H new ATOM 0 HA GLU A 29 66.643 -3.912 6.395 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.101 -6.281 6.401 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.884 -5.120 6.893 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.870 -5.356 4.681 1.00 0.00 H new ATOM 0 HG3 GLU A 29 65.017 -6.639 4.351 1.00 0.00 H new ATOM 509 N CYS A 30 68.198 -5.830 5.256 1.00 0.00 N ATOM 510 CA CYS A 30 69.190 -6.394 4.452 1.00 0.00 C ATOM 511 C CYS A 30 68.531 -7.238 3.413 1.00 0.00 C ATOM 512 O CYS A 30 67.676 -8.074 3.701 1.00 0.00 O ATOM 513 CB CYS A 30 70.204 -7.246 5.210 1.00 0.00 C ATOM 514 SG CYS A 30 71.623 -7.703 4.146 1.00 0.00 S ATOM 0 H CYS A 30 68.109 -6.221 6.194 1.00 0.00 H new ATOM 0 HA CYS A 30 69.751 -5.566 4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.563 -6.698 6.081 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.719 -8.149 5.579 1.00 0.00 H new ATOM 0 HG CYS A 30 72.290 -8.670 4.703 1.00 0.00 H new ATOM 519 N VAL A 31 68.915 -6.997 2.242 1.00 0.00 N ATOM 520 CA VAL A 31 68.507 -7.751 1.093 1.00 0.00 C ATOM 521 C VAL A 31 68.964 -9.210 1.263 1.00 0.00 C ATOM 522 O VAL A 31 68.220 -10.142 1.024 1.00 0.00 O ATOM 523 CB VAL A 31 69.138 -7.069 -0.174 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.527 -6.723 0.082 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.097 -7.899 -1.404 1.00 0.00 C ATOM 0 H VAL A 31 69.555 -6.235 2.018 1.00 0.00 H new ATOM 0 HA VAL A 31 67.423 -7.764 0.977 1.00 0.00 H new ATOM 0 HB VAL A 31 68.524 -6.187 -0.354 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.954 -6.251 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.581 -6.032 0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.089 -7.626 0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.553 -7.351 -2.228 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.646 -8.825 -1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.061 -8.131 -1.652 1.00 0.00 H new ATOM 535 N TYR A 32 70.129 -9.365 1.802 1.00 0.00 N ATOM 536 CA TYR A 32 70.775 -10.639 1.912 1.00 0.00 C ATOM 537 C TYR A 32 70.464 -11.333 3.237 1.00 0.00 C ATOM 538 O TYR A 32 70.118 -12.513 3.255 1.00 0.00 O ATOM 539 CB TYR A 32 72.284 -10.456 1.751 1.00 0.00 C ATOM 540 CG TYR A 32 72.621 -9.642 0.533 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.054 -9.956 -0.697 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.459 -8.523 0.617 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.304 -9.213 -1.799 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.731 -7.747 -0.498 1.00 0.00 C ATOM 545 CZ TYR A 32 73.147 -8.102 -1.716 1.00 0.00 C ATOM 546 OH TYR A 32 73.407 -7.359 -2.843 1.00 0.00 O ATOM 0 H TYR A 32 70.673 -8.594 2.188 1.00 0.00 H new ATOM 0 HA TYR A 32 70.390 -11.281 1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.687 -9.967 2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.763 -11.433 1.679 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.400 -10.812 -0.774 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.901 -8.261 1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 32 71.852 -9.478 -2.743 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.380 -6.887 -0.427 1.00 0.00 H new ATOM 0 HH TYR A 32 74.010 -6.621 -2.616 1.00 0.00 H new ATOM 556 N CYS A 33 70.539 -10.599 4.346 1.00 0.00 N ATOM 557 CA CYS A 33 70.375 -11.213 5.664 1.00 0.00 C ATOM 558 C CYS A 33 68.940 -11.113 6.146 1.00 0.00 C ATOM 559 O CYS A 33 68.520 -11.867 7.034 1.00 0.00 O ATOM 560 CB CYS A 33 71.273 -10.528 6.704 1.00 0.00 C ATOM 561 SG CYS A 33 73.037 -10.446 6.289 1.00 0.00 S ATOM 0 H CYS A 33 70.710 -9.593 4.361 1.00 0.00 H new ATOM 0 HA CYS A 33 70.655 -12.261 5.558 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.908 -9.513 6.860 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.166 -11.054 7.652 1.00 0.00 H new ATOM 0 HG CYS A 33 73.469 -9.233 6.470 1.00 0.00 H new ATOM 566 N LYS A 34 68.194 -10.186 5.554 1.00 0.00 N ATOM 567 CA LYS A 34 66.863 -9.835 5.990 1.00 0.00 C ATOM 568 C LYS A 34 66.904 -9.275 7.413 1.00 0.00 C ATOM 569 O LYS A 34 65.954 -9.392 8.195 1.00 0.00 O ATOM 570 CB LYS A 34 65.909 -11.003 5.865 1.00 0.00 C ATOM 571 CG LYS A 34 65.380 -11.307 4.462 1.00 0.00 C ATOM 572 CD LYS A 34 66.434 -11.523 3.397 1.00 0.00 C ATOM 573 CE LYS A 34 65.798 -12.028 2.098 1.00 0.00 C ATOM 574 NZ LYS A 34 64.733 -11.135 1.600 1.00 0.00 N ATOM 0 H LYS A 34 68.511 -9.653 4.744 1.00 0.00 H new ATOM 0 HA LYS A 34 66.480 -9.054 5.333 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.411 -11.895 6.241 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.056 -10.818 6.518 1.00 0.00 H new ATOM 0 HG2 LYS A 34 64.754 -12.198 4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 34 64.737 -10.484 4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 34 66.964 -10.589 3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.172 -12.243 3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.570 -12.127 1.335 1.00 0.00 H new ATOM 0 HE3 LYS A 34 65.384 -13.023 2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 64.431 -11.448 0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 63.922 -11.165 2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 65.095 -10.162 1.543 1.00 0.00 H new ATOM 588 N GLN A 35 68.008 -8.663 7.735 1.00 0.00 N ATOM 589 CA GLN A 35 68.205 -8.048 8.954 1.00 0.00 C ATOM 590 C GLN A 35 67.955 -6.593 8.758 1.00 0.00 C ATOM 591 O GLN A 35 68.632 -5.940 7.980 1.00 0.00 O ATOM 592 CB GLN A 35 69.613 -8.354 9.402 1.00 0.00 C ATOM 593 CG GLN A 35 70.246 -7.344 10.305 1.00 0.00 C ATOM 594 CD GLN A 35 69.633 -7.263 11.699 1.00 0.00 C ATOM 595 OE1 GLN A 35 69.164 -8.373 12.217 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 69.616 -6.204 12.318 1.00 0.00 N flip ATOM 0 H GLN A 35 68.809 -8.594 7.108 1.00 0.00 H new ATOM 0 HA GLN A 35 67.530 -8.404 9.733 1.00 0.00 H new ATOM 0 HB2 GLN A 35 69.610 -9.317 9.912 1.00 0.00 H new ATOM 0 HB3 GLN A 35 70.239 -8.464 8.517 1.00 0.00 H new ATOM 0 HG2 GLN A 35 71.306 -7.577 10.402 1.00 0.00 H new ATOM 0 HG3 GLN A 35 70.177 -6.363 9.835 1.00 0.00 H new ATOM 0 HE21 GLN A 35 69.988 -5.357 11.889 1.00 0.00 H new ATOM 0 HE22 GLN A 35 69.230 -6.171 13.262 1.00 0.00 H new ATOM 605 N GLN A 36 66.923 -6.138 9.370 1.00 0.00 N ATOM 606 CA GLN A 36 66.511 -4.790 9.309 1.00 0.00 C ATOM 607 C GLN A 36 67.618 -3.899 9.800 1.00 0.00 C ATOM 608 O GLN A 36 68.065 -4.033 10.943 1.00 0.00 O ATOM 609 CB GLN A 36 65.308 -4.614 10.180 1.00 0.00 C ATOM 610 CG GLN A 36 64.438 -3.526 9.714 1.00 0.00 C ATOM 611 CD GLN A 36 63.294 -3.246 10.651 1.00 0.00 C ATOM 612 OE1 GLN A 36 63.407 -2.426 11.563 1.00 0.00 O ATOM 613 NE2 GLN A 36 62.194 -3.929 10.460 1.00 0.00 N ATOM 0 H GLN A 36 66.320 -6.721 9.950 1.00 0.00 H new ATOM 0 HA GLN A 36 66.269 -4.525 8.280 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.741 -5.545 10.205 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.628 -4.408 11.201 1.00 0.00 H new ATOM 0 HG2 GLN A 36 65.032 -2.620 9.593 1.00 0.00 H new ATOM 0 HG3 GLN A 36 64.042 -3.781 8.731 1.00 0.00 H new ATOM 0 HE21 GLN A 36 62.137 -4.600 9.694 1.00 0.00 H new ATOM 0 HE22 GLN A 36 61.394 -3.790 11.077 1.00 0.00 H new ATOM 622 N LEU A 37 68.068 -3.015 8.950 1.00 0.00 N ATOM 623 CA LEU A 37 69.121 -2.141 9.296 1.00 0.00 C ATOM 624 C LEU A 37 68.747 -1.215 10.391 1.00 0.00 C ATOM 625 O LEU A 37 67.651 -0.628 10.407 1.00 0.00 O ATOM 626 CB LEU A 37 69.638 -1.353 8.106 1.00 0.00 C ATOM 627 CG LEU A 37 70.652 -2.036 7.199 1.00 0.00 C ATOM 628 CD1 LEU A 37 70.026 -3.138 6.374 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.360 -1.015 6.331 1.00 0.00 C ATOM 0 H LEU A 37 67.706 -2.892 8.004 1.00 0.00 H new ATOM 0 HA LEU A 37 69.927 -2.784 9.651 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.782 -1.064 7.496 1.00 0.00 H new ATOM 0 HB3 LEU A 37 70.087 -0.433 8.481 1.00 0.00 H new ATOM 0 HG LEU A 37 71.397 -2.515 7.834 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.787 -3.597 5.742 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.602 -3.892 7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.238 -2.721 5.748 1.00 0.00 H new ATOM 0 HD21 LEU A 37 72.081 -1.521 5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.629 -0.492 5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.880 -0.296 6.965 1.00 0.00 H new ATOM 641 N LEU A 38 69.650 -1.130 11.320 1.00 0.00 N ATOM 642 CA LEU A 38 69.602 -0.212 12.390 1.00 0.00 C ATOM 643 C LEU A 38 69.662 1.147 11.747 1.00 0.00 C ATOM 644 O LEU A 38 70.431 1.314 10.819 1.00 0.00 O ATOM 645 CB LEU A 38 70.818 -0.433 13.244 1.00 0.00 C ATOM 646 CG LEU A 38 70.601 -0.608 14.733 1.00 0.00 C ATOM 647 CD1 LEU A 38 71.915 -0.953 15.383 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.019 0.644 15.347 1.00 0.00 C ATOM 0 H LEU A 38 70.473 -1.731 11.343 1.00 0.00 H new ATOM 0 HA LEU A 38 68.713 -0.318 13.011 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.334 -1.318 12.872 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.490 0.413 13.099 1.00 0.00 H new ATOM 0 HG LEU A 38 69.888 -1.416 14.897 1.00 0.00 H new ATOM 0 HD11 LEU A 38 71.768 -1.081 16.455 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.300 -1.879 14.957 1.00 0.00 H new ATOM 0 HD13 LEU A 38 72.630 -0.149 15.208 1.00 0.00 H new ATOM 0 HD21 LEU A 38 69.873 0.491 16.416 1.00 0.00 H new ATOM 0 HD22 LEU A 38 70.703 1.478 15.190 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.060 0.867 14.879 1.00 0.00 H new ATOM 660 N ARG A 39 68.825 2.073 12.162 1.00 0.00 N ATOM 661 CA ARG A 39 68.711 3.392 11.512 1.00 0.00 C ATOM 662 C ARG A 39 70.085 4.047 11.284 1.00 0.00 C ATOM 663 O ARG A 39 70.308 4.677 10.252 1.00 0.00 O ATOM 664 CB ARG A 39 67.825 4.304 12.348 1.00 0.00 C ATOM 665 CG ARG A 39 67.588 5.676 11.745 1.00 0.00 C ATOM 666 CD ARG A 39 66.707 6.515 12.658 1.00 0.00 C ATOM 667 NE ARG A 39 65.412 5.866 12.899 1.00 0.00 N ATOM 668 CZ ARG A 39 64.597 6.100 13.931 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.923 6.985 14.871 1.00 0.00 N ATOM 670 NH2 ARG A 39 63.460 5.431 14.020 1.00 0.00 N ATOM 0 H ARG A 39 68.198 1.948 12.957 1.00 0.00 H new ATOM 0 HA ARG A 39 68.259 3.240 10.532 1.00 0.00 H new ATOM 0 HB2 ARG A 39 66.862 3.816 12.498 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.277 4.427 13.332 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.542 6.180 11.587 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.116 5.574 10.768 1.00 0.00 H new ATOM 0 HD2 ARG A 39 67.216 6.678 13.608 1.00 0.00 H new ATOM 0 HD3 ARG A 39 66.546 7.496 12.210 1.00 0.00 H new ATOM 0 HE ARG A 39 65.107 5.173 12.216 1.00 0.00 H new ATOM 0 HH11 ARG A 39 65.805 7.494 14.808 1.00 0.00 H new ATOM 0 HH12 ARG A 39 64.291 7.154 15.654 1.00 0.00 H new ATOM 0 HH21 ARG A 39 63.214 4.746 13.306 1.00 0.00 H new ATOM 0 HH22 ARG A 39 62.829 5.600 14.803 1.00 0.00 H new ATOM 684 N ARG A 40 70.996 3.837 12.220 1.00 0.00 N ATOM 685 CA ARG A 40 72.365 4.269 12.127 1.00 0.00 C ATOM 686 C ARG A 40 73.014 3.732 10.824 1.00 0.00 C ATOM 687 O ARG A 40 73.580 4.493 10.047 1.00 0.00 O ATOM 688 CB ARG A 40 73.087 3.692 13.318 1.00 0.00 C ATOM 689 CG ARG A 40 74.410 4.309 13.621 1.00 0.00 C ATOM 690 CD ARG A 40 75.100 3.547 14.736 1.00 0.00 C ATOM 691 NE ARG A 40 75.424 2.170 14.339 1.00 0.00 N ATOM 692 CZ ARG A 40 75.939 1.223 15.124 1.00 0.00 C ATOM 693 NH1 ARG A 40 76.184 1.464 16.408 1.00 0.00 N ATOM 694 NH2 ARG A 40 76.197 0.024 14.619 1.00 0.00 N ATOM 0 H ARG A 40 70.788 3.345 13.089 1.00 0.00 H new ATOM 0 HA ARG A 40 72.423 5.357 12.111 1.00 0.00 H new ATOM 0 HB2 ARG A 40 72.447 3.795 14.195 1.00 0.00 H new ATOM 0 HB3 ARG A 40 73.232 2.624 13.152 1.00 0.00 H new ATOM 0 HG2 ARG A 40 75.034 4.305 12.728 1.00 0.00 H new ATOM 0 HG3 ARG A 40 74.276 5.351 13.912 1.00 0.00 H new ATOM 0 HD2 ARG A 40 76.015 4.068 15.020 1.00 0.00 H new ATOM 0 HD3 ARG A 40 74.457 3.529 15.616 1.00 0.00 H new ATOM 0 HE ARG A 40 75.237 1.914 13.370 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.978 2.382 16.803 1.00 0.00 H new ATOM 0 HH12 ARG A 40 76.578 0.731 16.998 1.00 0.00 H new ATOM 0 HH21 ARG A 40 76.001 -0.168 13.637 1.00 0.00 H new ATOM 0 HH22 ARG A 40 76.591 -0.706 15.213 1.00 0.00 H new ATOM 708 N GLU A 41 72.840 2.426 10.588 1.00 0.00 N ATOM 709 CA GLU A 41 73.416 1.700 9.434 1.00 0.00 C ATOM 710 C GLU A 41 72.661 2.099 8.168 1.00 0.00 C ATOM 711 O GLU A 41 73.195 2.028 7.067 1.00 0.00 O ATOM 712 CB GLU A 41 73.262 0.154 9.627 1.00 0.00 C ATOM 713 CG GLU A 41 73.498 -0.393 11.043 1.00 0.00 C ATOM 714 CD GLU A 41 74.804 -0.005 11.695 1.00 0.00 C ATOM 715 OE1 GLU A 41 75.032 1.167 11.931 1.00 0.00 O ATOM 716 OE2 GLU A 41 75.607 -0.877 12.040 1.00 0.00 O ATOM 0 H GLU A 41 72.286 1.827 11.201 1.00 0.00 H new ATOM 0 HA GLU A 41 74.473 1.954 9.354 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.256 -0.129 9.317 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.956 -0.344 8.950 1.00 0.00 H new ATOM 0 HG2 GLU A 41 72.682 -0.056 11.682 1.00 0.00 H new ATOM 0 HG3 GLU A 41 73.444 -1.481 11.004 1.00 0.00 H new ATOM 723 N VAL A 42 71.404 2.500 8.331 1.00 0.00 N ATOM 724 CA VAL A 42 70.610 2.943 7.197 1.00 0.00 C ATOM 725 C VAL A 42 71.191 4.260 6.697 1.00 0.00 C ATOM 726 O VAL A 42 71.326 4.468 5.504 1.00 0.00 O ATOM 727 CB VAL A 42 69.096 3.130 7.534 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.291 3.321 6.265 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.553 1.943 8.285 1.00 0.00 C ATOM 0 H VAL A 42 70.920 2.526 9.228 1.00 0.00 H new ATOM 0 HA VAL A 42 70.657 2.166 6.434 1.00 0.00 H new ATOM 0 HB VAL A 42 69.009 4.016 8.163 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.239 3.450 6.518 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.648 4.205 5.737 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.406 2.446 5.626 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.498 2.103 8.505 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.665 1.045 7.677 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.103 1.820 9.218 1.00 0.00 H new ATOM 739 N TYR A 43 71.578 5.136 7.632 1.00 0.00 N ATOM 740 CA TYR A 43 72.219 6.395 7.270 1.00 0.00 C ATOM 741 C TYR A 43 73.498 6.182 6.514 1.00 0.00 C ATOM 742 O TYR A 43 73.801 6.951 5.637 1.00 0.00 O ATOM 743 CB TYR A 43 72.519 7.261 8.472 1.00 0.00 C ATOM 744 CG TYR A 43 71.314 7.797 9.140 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.371 8.478 8.420 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.094 7.593 10.482 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.243 8.945 9.008 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.953 8.056 11.083 1.00 0.00 C ATOM 749 CZ TYR A 43 69.029 8.736 10.334 1.00 0.00 C ATOM 750 OH TYR A 43 67.870 9.195 10.906 1.00 0.00 O ATOM 0 H TYR A 43 71.458 4.994 8.635 1.00 0.00 H new ATOM 0 HA TYR A 43 71.497 6.906 6.632 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.093 6.679 9.193 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.150 8.093 8.160 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.528 8.646 7.365 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.829 7.062 11.069 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.513 9.484 8.422 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.784 7.887 12.136 1.00 0.00 H new ATOM 0 HH TYR A 43 67.337 9.667 10.232 1.00 0.00 H new ATOM 760 N ASP A 44 74.229 5.124 6.842 1.00 0.00 N ATOM 761 CA ASP A 44 75.513 4.775 6.202 1.00 0.00 C ATOM 762 C ASP A 44 75.396 4.744 4.727 1.00 0.00 C ATOM 763 O ASP A 44 76.306 5.148 3.998 1.00 0.00 O ATOM 764 CB ASP A 44 75.951 3.388 6.643 1.00 0.00 C ATOM 765 CG ASP A 44 76.668 3.346 7.959 1.00 0.00 C ATOM 766 OD1 ASP A 44 76.226 3.976 8.917 1.00 0.00 O ATOM 767 OD2 ASP A 44 77.757 2.712 8.022 1.00 0.00 O ATOM 0 H ASP A 44 73.951 4.467 7.571 1.00 0.00 H new ATOM 0 HA ASP A 44 76.234 5.536 6.500 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.072 2.746 6.703 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.602 2.967 5.877 1.00 0.00 H new ATOM 772 N PHE A 45 74.293 4.281 4.307 1.00 0.00 N ATOM 773 CA PHE A 45 73.990 4.121 2.956 1.00 0.00 C ATOM 774 C PHE A 45 73.893 5.500 2.249 1.00 0.00 C ATOM 775 O PHE A 45 74.430 5.673 1.155 1.00 0.00 O ATOM 776 CB PHE A 45 72.688 3.391 2.898 1.00 0.00 C ATOM 777 CG PHE A 45 72.580 2.417 1.818 1.00 0.00 C ATOM 778 CD1 PHE A 45 73.014 1.102 1.999 1.00 0.00 C ATOM 779 CD2 PHE A 45 72.007 2.781 0.632 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.850 0.195 0.984 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.862 1.883 -0.371 1.00 0.00 C ATOM 782 CZ PHE A 45 72.274 0.590 -0.200 1.00 0.00 C ATOM 0 H PHE A 45 73.540 3.989 4.930 1.00 0.00 H new ATOM 0 HA PHE A 45 74.770 3.562 2.439 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.532 2.878 3.847 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.884 4.119 2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.474 0.803 2.929 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.666 3.796 0.493 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.173 -0.827 1.114 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.420 2.188 -1.308 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.146 -0.125 -1.000 1.00 0.00 H new ATOM 792 N ALA A 46 73.225 6.476 2.897 1.00 0.00 N ATOM 793 CA ALA A 46 73.051 7.821 2.308 1.00 0.00 C ATOM 794 C ALA A 46 74.222 8.735 2.637 1.00 0.00 C ATOM 795 O ALA A 46 74.445 9.748 1.964 1.00 0.00 O ATOM 796 CB ALA A 46 71.730 8.467 2.714 1.00 0.00 C ATOM 0 H ALA A 46 72.801 6.361 3.818 1.00 0.00 H new ATOM 0 HA ALA A 46 73.025 7.680 1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.651 9.453 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.902 7.843 2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.692 8.567 3.799 1.00 0.00 H new ATOM 802 N ARG A 47 74.965 8.383 3.687 1.00 0.00 N ATOM 803 CA ARG A 47 76.125 9.147 4.129 1.00 0.00 C ATOM 804 C ARG A 47 77.293 8.913 3.197 1.00 0.00 C ATOM 805 O ARG A 47 78.306 9.625 3.211 1.00 0.00 O ATOM 806 CB ARG A 47 76.424 8.783 5.573 1.00 0.00 C ATOM 807 CG ARG A 47 75.502 9.466 6.536 1.00 0.00 C ATOM 808 CD ARG A 47 75.531 8.791 7.873 1.00 0.00 C ATOM 809 NE ARG A 47 76.858 8.776 8.486 1.00 0.00 N ATOM 810 CZ ARG A 47 77.156 9.325 9.671 1.00 0.00 C ATOM 811 NH1 ARG A 47 76.262 10.079 10.306 1.00 0.00 N ATOM 812 NH2 ARG A 47 78.356 9.134 10.210 1.00 0.00 N ATOM 0 H ARG A 47 74.776 7.557 4.255 1.00 0.00 H new ATOM 0 HA ARG A 47 75.923 10.218 4.093 1.00 0.00 H new ATOM 0 HB2 ARG A 47 76.340 7.703 5.698 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.454 9.052 5.807 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.793 10.511 6.645 1.00 0.00 H new ATOM 0 HG3 ARG A 47 74.486 9.457 6.142 1.00 0.00 H new ATOM 0 HD2 ARG A 47 74.835 9.297 8.542 1.00 0.00 H new ATOM 0 HD3 ARG A 47 75.178 7.766 7.762 1.00 0.00 H new ATOM 0 HE ARG A 47 77.611 8.315 7.975 1.00 0.00 H new ATOM 0 HH11 ARG A 47 75.345 10.241 9.891 1.00 0.00 H new ATOM 0 HH12 ARG A 47 76.494 10.495 11.208 1.00 0.00 H new ATOM 0 HH21 ARG A 47 79.051 8.569 9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 47 78.582 9.552 11.112 1.00 0.00 H new ATOM 826 N ARG A 48 77.139 7.902 2.416 1.00 0.00 N ATOM 827 CA ARG A 48 77.986 7.566 1.340 1.00 0.00 C ATOM 828 C ARG A 48 77.087 7.539 0.124 1.00 0.00 C ATOM 829 O ARG A 48 76.098 8.274 0.084 1.00 0.00 O ATOM 830 CB ARG A 48 78.547 6.217 1.632 1.00 0.00 C ATOM 831 CG ARG A 48 79.416 6.206 2.858 1.00 0.00 C ATOM 832 CD ARG A 48 79.630 4.819 3.343 1.00 0.00 C ATOM 833 NE ARG A 48 80.493 4.798 4.530 1.00 0.00 N ATOM 834 CZ ARG A 48 80.208 4.193 5.690 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.108 3.460 5.808 1.00 0.00 N ATOM 836 NH2 ARG A 48 81.041 4.316 6.726 1.00 0.00 N ATOM 0 H ARG A 48 76.364 7.248 2.525 1.00 0.00 H new ATOM 0 HA ARG A 48 78.813 8.258 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.729 5.508 1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.129 5.876 0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.377 6.669 2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.952 6.803 3.643 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.669 4.362 3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 48 80.081 4.220 2.552 1.00 0.00 H new ATOM 0 HE ARG A 48 81.386 5.286 4.466 1.00 0.00 H new ATOM 0 HH11 ARG A 48 78.477 3.356 5.014 1.00 0.00 H new ATOM 0 HH12 ARG A 48 78.894 3.000 6.693 1.00 0.00 H new ATOM 0 HH21 ARG A 48 81.892 4.870 6.633 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.826 3.856 7.611 1.00 0.00 H new ATOM 850 N ASP A 49 77.385 6.734 -0.841 1.00 0.00 N ATOM 851 CA ASP A 49 76.512 6.630 -1.990 1.00 0.00 C ATOM 852 C ASP A 49 76.567 5.257 -2.552 1.00 0.00 C ATOM 853 O ASP A 49 77.408 4.929 -3.386 1.00 0.00 O ATOM 854 CB ASP A 49 76.769 7.691 -3.070 1.00 0.00 C ATOM 855 CG ASP A 49 75.782 7.578 -4.221 1.00 0.00 C ATOM 856 OD1 ASP A 49 74.559 7.732 -4.004 1.00 0.00 O ATOM 857 OD2 ASP A 49 76.191 7.301 -5.359 1.00 0.00 O ATOM 0 H ASP A 49 78.214 6.140 -0.869 1.00 0.00 H new ATOM 0 HA ASP A 49 75.503 6.832 -1.631 1.00 0.00 H new ATOM 0 HB2 ASP A 49 76.698 8.684 -2.627 1.00 0.00 H new ATOM 0 HB3 ASP A 49 77.785 7.583 -3.451 1.00 0.00 H new ATOM 862 N LEU A 50 75.784 4.420 -1.968 1.00 0.00 N ATOM 863 CA LEU A 50 75.639 3.073 -2.402 1.00 0.00 C ATOM 864 C LEU A 50 74.395 2.954 -3.265 1.00 0.00 C ATOM 865 O LEU A 50 73.713 3.963 -3.537 1.00 0.00 O ATOM 866 CB LEU A 50 75.555 2.117 -1.195 1.00 0.00 C ATOM 867 CG LEU A 50 76.790 2.056 -0.275 1.00 0.00 C ATOM 868 CD1 LEU A 50 76.972 3.314 0.539 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.762 0.850 0.615 1.00 0.00 C ATOM 0 H LEU A 50 75.213 4.657 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 50 76.513 2.792 -2.990 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.695 2.406 -0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.359 1.112 -1.569 1.00 0.00 H new ATOM 0 HG LEU A 50 77.653 1.971 -0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 50 77.856 3.215 1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.096 4.166 -0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.095 3.471 1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.650 0.844 1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.870 0.881 1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.746 -0.053 0.004 1.00 0.00 H new ATOM 881 N CYS A 51 74.102 1.765 -3.701 1.00 0.00 N ATOM 882 CA CYS A 51 72.936 1.516 -4.490 1.00 0.00 C ATOM 883 C CYS A 51 72.087 0.497 -3.790 1.00 0.00 C ATOM 884 O CYS A 51 72.608 -0.410 -3.135 1.00 0.00 O ATOM 885 CB CYS A 51 73.317 1.052 -5.899 1.00 0.00 C ATOM 886 SG CYS A 51 74.402 -0.405 -5.953 1.00 0.00 S ATOM 0 H CYS A 51 74.669 0.937 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 51 72.367 2.439 -4.603 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.405 0.829 -6.452 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.811 1.875 -6.416 1.00 0.00 H new ATOM 0 HG CYS A 51 74.658 -0.710 -7.191 1.00 0.00 H new ATOM 892 N ILE A 52 70.803 0.663 -3.889 1.00 0.00 N ATOM 893 CA ILE A 52 69.891 -0.213 -3.241 1.00 0.00 C ATOM 894 C ILE A 52 69.678 -1.468 -3.979 1.00 0.00 C ATOM 895 O ILE A 52 69.565 -1.514 -5.223 1.00 0.00 O ATOM 896 CB ILE A 52 68.585 0.485 -2.845 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.940 1.338 -1.691 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.440 -0.486 -2.485 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.817 1.918 -1.016 1.00 0.00 C ATOM 0 H ILE A 52 70.363 1.412 -4.423 1.00 0.00 H new ATOM 0 HA ILE A 52 70.366 -0.506 -2.305 1.00 0.00 H new ATOM 0 HB ILE A 52 68.193 1.052 -3.689 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.510 0.744 -0.977 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.595 2.139 -2.034 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.551 0.084 -2.216 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.218 -1.121 -3.343 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.741 -1.107 -1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 52 68.168 2.528 -0.183 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.257 2.542 -1.712 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.171 1.126 -0.638 1.00 0.00 H new ATOM 911 N VAL A 53 69.614 -2.453 -3.202 1.00 0.00 N ATOM 912 CA VAL A 53 69.572 -3.778 -3.581 1.00 0.00 C ATOM 913 C VAL A 53 68.237 -4.363 -3.219 1.00 0.00 C ATOM 914 O VAL A 53 67.829 -4.436 -2.059 1.00 0.00 O ATOM 915 CB VAL A 53 70.718 -4.517 -2.897 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.018 -4.223 -3.637 1.00 0.00 C ATOM 917 CG2 VAL A 53 70.844 -4.004 -1.466 1.00 0.00 C ATOM 0 H VAL A 53 69.587 -2.337 -2.189 1.00 0.00 H new ATOM 0 HA VAL A 53 69.692 -3.875 -4.660 1.00 0.00 H new ATOM 0 HB VAL A 53 70.523 -5.589 -2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.840 -4.749 -3.152 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.932 -4.559 -4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.213 -3.151 -3.619 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.660 -4.524 -0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.049 -2.934 -1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 53 69.913 -4.188 -0.930 1.00 0.00 H new ATOM 927 N TYR A 54 67.540 -4.685 -4.207 1.00 0.00 N ATOM 928 CA TYR A 54 66.278 -5.263 -4.084 1.00 0.00 C ATOM 929 C TYR A 54 66.424 -6.713 -4.151 1.00 0.00 C ATOM 930 O TYR A 54 67.001 -7.249 -5.104 1.00 0.00 O ATOM 931 CB TYR A 54 65.378 -4.761 -5.205 1.00 0.00 C ATOM 932 CG TYR A 54 65.157 -3.288 -5.111 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.100 -2.381 -5.571 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.034 -2.803 -4.515 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.907 -1.039 -5.419 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.832 -1.476 -4.374 1.00 0.00 C ATOM 937 CZ TYR A 54 64.774 -0.594 -4.824 1.00 0.00 C ATOM 938 OH TYR A 54 64.592 0.746 -4.649 1.00 0.00 O ATOM 0 H TYR A 54 67.840 -4.550 -5.173 1.00 0.00 H new ATOM 0 HA TYR A 54 65.824 -4.990 -3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 54 65.827 -5.002 -6.169 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.419 -5.277 -5.162 1.00 0.00 H new ATOM 0 HD1 TYR A 54 66.996 -2.741 -6.054 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.289 -3.494 -4.147 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.650 -0.338 -5.770 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.929 -1.112 -3.907 1.00 0.00 H new ATOM 0 HH TYR A 54 65.210 1.239 -5.229 1.00 0.00 H new ATOM 948 N ARG A 55 65.971 -7.358 -3.142 1.00 0.00 N ATOM 949 CA ARG A 55 65.971 -8.794 -3.194 1.00 0.00 C ATOM 950 C ARG A 55 64.622 -9.104 -3.777 1.00 0.00 C ATOM 951 O ARG A 55 63.605 -8.710 -3.176 1.00 0.00 O ATOM 952 CB ARG A 55 66.140 -9.470 -1.818 1.00 0.00 C ATOM 953 CG ARG A 55 67.312 -10.533 -1.713 1.00 0.00 C ATOM 954 CD ARG A 55 67.070 -11.819 -2.492 1.00 0.00 C ATOM 955 NE ARG A 55 67.212 -11.665 -3.950 1.00 0.00 N ATOM 956 CZ ARG A 55 66.706 -12.527 -4.860 1.00 0.00 C ATOM 957 NH1 ARG A 55 65.987 -13.572 -4.465 1.00 0.00 N ATOM 958 NH2 ARG A 55 66.931 -12.338 -6.145 1.00 0.00 N ATOM 0 H ARG A 55 65.602 -6.942 -2.287 1.00 0.00 H new ATOM 0 HA ARG A 55 66.814 -9.173 -3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.310 -8.694 -1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.203 -9.963 -1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.234 -10.075 -2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.466 -10.783 -0.663 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.770 -12.580 -2.146 1.00 0.00 H new ATOM 0 HD3 ARG A 55 66.067 -12.184 -2.270 1.00 0.00 H new ATOM 0 HE ARG A 55 67.726 -10.855 -4.296 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.815 -13.726 -3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.607 -14.220 -5.155 1.00 0.00 H new ATOM 0 HH21 ARG A 55 67.487 -11.541 -6.453 1.00 0.00 H new ATOM 0 HH22 ARG A 55 66.549 -12.989 -6.831 1.00 0.00 H new ATOM 972 N ASP A 56 64.601 -9.660 -4.975 1.00 0.00 N ATOM 973 CA ASP A 56 63.369 -9.870 -5.757 1.00 0.00 C ATOM 974 C ASP A 56 62.877 -8.544 -6.284 1.00 0.00 C ATOM 975 O ASP A 56 63.223 -8.155 -7.396 1.00 0.00 O ATOM 976 CB ASP A 56 62.235 -10.613 -5.019 1.00 0.00 C ATOM 977 CG ASP A 56 62.465 -12.089 -4.849 1.00 0.00 C ATOM 978 OD1 ASP A 56 62.330 -12.831 -5.846 1.00 0.00 O ATOM 979 OD2 ASP A 56 62.718 -12.550 -3.704 1.00 0.00 O ATOM 0 H ASP A 56 65.443 -9.987 -5.449 1.00 0.00 H new ATOM 0 HA ASP A 56 63.647 -10.537 -6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 56 62.103 -10.163 -4.035 1.00 0.00 H new ATOM 0 HB3 ASP A 56 61.304 -10.464 -5.566 1.00 0.00 H new ATOM 984 N GLY A 57 62.132 -7.823 -5.477 1.00 0.00 N ATOM 985 CA GLY A 57 61.671 -6.523 -5.871 1.00 0.00 C ATOM 986 C GLY A 57 61.301 -5.682 -4.691 1.00 0.00 C ATOM 987 O GLY A 57 60.453 -4.802 -4.778 1.00 0.00 O ATOM 0 H GLY A 57 61.836 -8.119 -4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.449 -6.020 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 57 60.807 -6.628 -6.528 1.00 0.00 H new ATOM 991 N ASN A 58 61.953 -5.932 -3.590 1.00 0.00 N ATOM 992 CA ASN A 58 61.650 -5.223 -2.357 1.00 0.00 C ATOM 993 C ASN A 58 62.902 -4.512 -1.948 1.00 0.00 C ATOM 994 O ASN A 58 63.995 -5.060 -2.159 1.00 0.00 O ATOM 995 CB ASN A 58 61.284 -6.203 -1.261 1.00 0.00 C ATOM 996 CG ASN A 58 60.418 -7.352 -1.700 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.198 -7.283 -1.678 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.067 -8.418 -2.144 1.00 0.00 N ATOM 0 H ASN A 58 62.701 -6.621 -3.511 1.00 0.00 H new ATOM 0 HA ASN A 58 60.816 -4.538 -2.511 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.202 -6.603 -0.830 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.769 -5.662 -0.467 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.547 -9.226 -2.486 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.087 -8.431 -2.144 1.00 0.00 H new ATOM 1005 N PRO A 59 62.816 -3.294 -1.413 1.00 0.00 N ATOM 1006 CA PRO A 59 63.991 -2.525 -1.088 1.00 0.00 C ATOM 1007 C PRO A 59 64.725 -2.863 0.227 1.00 0.00 C ATOM 1008 O PRO A 59 64.217 -2.843 1.476 1.00 0.00 O ATOM 1009 CB PRO A 59 63.539 -1.072 -1.138 1.00 0.00 C ATOM 1010 CG PRO A 59 62.059 -1.104 -1.439 1.00 0.00 C ATOM 1011 CD PRO A 59 61.600 -2.510 -1.157 1.00 0.00 C ATOM 0 HA PRO A 59 64.767 -2.771 -1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.733 -0.571 -0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.081 -0.521 -1.907 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.521 -0.388 -0.819 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.868 -0.834 -2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.250 -2.625 -0.131 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.779 -2.808 -1.809 1.00 0.00 H new ATOM 1019 N TYR A 60 65.932 -3.117 0.027 1.00 0.00 N ATOM 1020 CA TYR A 60 66.682 -3.413 1.067 1.00 0.00 C ATOM 1021 C TYR A 60 67.964 -2.746 0.893 1.00 0.00 C ATOM 1022 O TYR A 60 68.385 -2.386 -0.215 1.00 0.00 O ATOM 1023 CB TYR A 60 66.839 -4.905 1.281 1.00 0.00 C ATOM 1024 CG TYR A 60 65.619 -5.755 1.166 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.712 -5.810 2.168 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.403 -6.515 0.057 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.597 -6.619 2.085 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.297 -7.317 -0.047 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.399 -7.366 0.981 1.00 0.00 C ATOM 1030 OH TYR A 60 62.300 -8.183 0.899 1.00 0.00 O ATOM 0 H TYR A 60 66.400 -3.117 -0.879 1.00 0.00 H new ATOM 0 HA TYR A 60 66.193 -3.057 1.974 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.572 -5.271 0.562 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.262 -5.059 2.274 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.864 -5.208 3.052 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.115 -6.485 -0.754 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.888 -6.653 2.899 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.136 -7.907 -0.937 1.00 0.00 H new ATOM 0 HH TYR A 60 61.565 -7.795 1.418 1.00 0.00 H new ATOM 1040 N ALA A 61 68.509 -2.521 1.942 1.00 0.00 N ATOM 1041 CA ALA A 61 69.718 -1.944 2.068 1.00 0.00 C ATOM 1042 C ALA A 61 70.744 -3.044 2.182 1.00 0.00 C ATOM 1043 O ALA A 61 70.415 -4.242 2.152 1.00 0.00 O ATOM 1044 CB ALA A 61 69.668 -1.183 3.325 1.00 0.00 C ATOM 0 H ALA A 61 68.085 -2.757 2.839 1.00 0.00 H new ATOM 0 HA ALA A 61 69.972 -1.300 1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.625 -0.687 3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.877 -0.435 3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.465 -1.862 4.153 1.00 0.00 H new ATOM 1050 N VAL A 62 71.932 -2.661 2.317 1.00 0.00 N ATOM 1051 CA VAL A 62 73.000 -3.551 2.539 1.00 0.00 C ATOM 1052 C VAL A 62 73.421 -3.310 3.966 1.00 0.00 C ATOM 1053 O VAL A 62 73.843 -2.194 4.298 1.00 0.00 O ATOM 1054 CB VAL A 62 74.150 -3.257 1.528 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.407 -3.944 1.878 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.744 -3.574 0.108 1.00 0.00 C ATOM 0 H VAL A 62 72.213 -1.681 2.276 1.00 0.00 H new ATOM 0 HA VAL A 62 72.725 -4.595 2.389 1.00 0.00 H new ATOM 0 HB VAL A 62 74.341 -2.186 1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.171 -3.703 1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.738 -3.617 2.864 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.242 -5.021 1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.573 -3.355 -0.565 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.483 -4.630 0.031 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.882 -2.966 -0.168 1.00 0.00 H new ATOM 1066 N CYS A 63 73.183 -4.312 4.832 1.00 0.00 N ATOM 1067 CA CYS A 63 73.482 -4.185 6.252 1.00 0.00 C ATOM 1068 C CYS A 63 74.961 -3.844 6.505 1.00 0.00 C ATOM 1069 O CYS A 63 75.794 -3.992 5.620 1.00 0.00 O ATOM 1070 CB CYS A 63 73.070 -5.458 7.001 1.00 0.00 C ATOM 1071 SG CYS A 63 74.206 -6.881 6.853 1.00 0.00 S ATOM 0 H CYS A 63 72.785 -5.212 4.565 1.00 0.00 H new ATOM 0 HA CYS A 63 72.897 -3.350 6.638 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.961 -5.214 8.058 1.00 0.00 H new ATOM 0 HB3 CYS A 63 72.088 -5.765 6.642 1.00 0.00 H new ATOM 0 HG CYS A 63 75.328 -6.488 6.327 1.00 0.00 H new ATOM 1076 N ASP A 64 75.273 -3.429 7.730 1.00 0.00 N ATOM 1077 CA ASP A 64 76.649 -3.035 8.123 1.00 0.00 C ATOM 1078 C ASP A 64 77.631 -4.154 7.864 1.00 0.00 C ATOM 1079 O ASP A 64 78.790 -3.928 7.458 1.00 0.00 O ATOM 1080 CB ASP A 64 76.687 -2.694 9.598 1.00 0.00 C ATOM 1081 CG ASP A 64 78.071 -2.315 10.102 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.545 -1.197 9.833 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.712 -3.134 10.808 1.00 0.00 O ATOM 0 H ASP A 64 74.592 -3.352 8.485 1.00 0.00 H new ATOM 0 HA ASP A 64 76.929 -2.168 7.525 1.00 0.00 H new ATOM 0 HB2 ASP A 64 76.002 -1.868 9.789 1.00 0.00 H new ATOM 0 HB3 ASP A 64 76.323 -3.548 10.169 1.00 0.00 H new ATOM 1088 N LYS A 65 77.164 -5.351 8.097 1.00 0.00 N ATOM 1089 CA LYS A 65 77.941 -6.542 7.895 1.00 0.00 C ATOM 1090 C LYS A 65 78.197 -6.763 6.410 1.00 0.00 C ATOM 1091 O LYS A 65 79.345 -6.919 5.992 1.00 0.00 O ATOM 1092 CB LYS A 65 77.212 -7.732 8.489 1.00 0.00 C ATOM 1093 CG LYS A 65 76.903 -7.566 9.963 1.00 0.00 C ATOM 1094 CD LYS A 65 76.114 -8.735 10.509 1.00 0.00 C ATOM 1095 CE LYS A 65 76.911 -10.029 10.456 1.00 0.00 C ATOM 1096 NZ LYS A 65 76.168 -11.160 11.042 1.00 0.00 N ATOM 0 H LYS A 65 76.219 -5.528 8.438 1.00 0.00 H new ATOM 0 HA LYS A 65 78.903 -6.429 8.394 1.00 0.00 H new ATOM 0 HB2 LYS A 65 76.281 -7.889 7.944 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.817 -8.628 8.350 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.834 -7.465 10.520 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.340 -6.645 10.114 1.00 0.00 H new ATOM 0 HD2 LYS A 65 75.825 -8.528 11.539 1.00 0.00 H new ATOM 0 HD3 LYS A 65 75.194 -8.851 9.937 1.00 0.00 H new ATOM 0 HE2 LYS A 65 77.162 -10.258 9.420 1.00 0.00 H new ATOM 0 HE3 LYS A 65 77.852 -9.897 10.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 76.747 -12.022 10.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 75.950 -10.954 12.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 75.282 -11.303 10.516 1.00 0.00 H new