USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 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= 0.345 X(o=0.21,f=-0.2) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= -0.131 USER MOD Set 2.1: A 30 CYS SG : rot -163:sc= 2.2 USER MOD Set 2.2: A 33 CYS SG : rot 133:sc= 0.904 USER MOD Set 2.3: A 63 CYS SG : rot 2:sc= 0.419 USER MOD Set 3.1: A 24 HIS : no HD1:sc= -1.49 K(o=-0.47,f=-7.3!) USER MOD Set 3.2: A 43 TYR OH : rot 2:sc= 1.02 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc=-0.00966 (180deg=-0.0811) USER MOD Single : A 14 GLN : amide:sc= -0.437 X(o=-0.44,f=0) USER MOD Single : A 16 CYS SG : rot 65:sc= 0.754 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 21 THR OG1 : rot 162:sc= -1.64! 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+ -167:sc= -0.05 (180deg=-0.214) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.0345 F(o=-1.3!,f=-0.034) USER MOD Single : A 36 GLN : amide:sc= -1.13 X(o=-1.1,f=-0.66) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.0438 USER MOD Single : A 54 TYR OH : rot 22:sc= 0.71 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.589 3.046 -6.925 1.00 0.00 N ATOM 157 CA PRO A 9 64.848 3.602 -7.427 1.00 0.00 C ATOM 158 C PRO A 9 66.010 2.672 -7.124 1.00 0.00 C ATOM 159 O PRO A 9 65.833 1.485 -6.939 1.00 0.00 O ATOM 160 CB PRO A 9 65.025 4.846 -6.549 1.00 0.00 C ATOM 161 CG PRO A 9 64.402 4.495 -5.265 1.00 0.00 C ATOM 162 CD PRO A 9 63.331 3.486 -5.546 1.00 0.00 C ATOM 0 HA PRO A 9 64.828 3.776 -8.503 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.079 5.093 -6.422 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.545 5.717 -6.996 1.00 0.00 H new ATOM 0 HG2 PRO A 9 65.143 4.086 -4.578 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.980 5.380 -4.789 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.380 2.651 -4.848 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.338 3.925 -5.449 1.00 0.00 H new ATOM 170 N ARG A 10 67.189 3.220 -7.111 1.00 0.00 N ATOM 171 CA ARG A 10 68.345 2.547 -6.619 1.00 0.00 C ATOM 172 C ARG A 10 69.002 3.393 -5.563 1.00 0.00 C ATOM 173 O ARG A 10 69.973 2.978 -4.955 1.00 0.00 O ATOM 174 CB ARG A 10 69.320 2.252 -7.725 1.00 0.00 C ATOM 175 CG ARG A 10 68.951 1.075 -8.601 1.00 0.00 C ATOM 176 CD ARG A 10 69.043 -0.258 -7.863 1.00 0.00 C ATOM 177 NE ARG A 10 68.818 -1.398 -8.773 1.00 0.00 N ATOM 178 CZ ARG A 10 69.182 -2.679 -8.550 1.00 0.00 C ATOM 179 NH1 ARG A 10 69.724 -3.039 -7.386 1.00 0.00 N ATOM 180 NH2 ARG A 10 68.988 -3.600 -9.494 1.00 0.00 N ATOM 0 H ARG A 10 67.373 4.165 -7.449 1.00 0.00 H new ATOM 0 HA ARG A 10 68.034 1.595 -6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.414 3.138 -8.353 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.300 2.067 -7.286 1.00 0.00 H new ATOM 0 HG2 ARG A 10 67.936 1.210 -8.975 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.610 1.052 -9.469 1.00 0.00 H new ATOM 0 HD2 ARG A 10 70.025 -0.351 -7.398 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.307 -0.282 -7.060 1.00 0.00 H new ATOM 0 HE ARG A 10 68.343 -1.199 -9.653 1.00 0.00 H new ATOM 0 HH11 ARG A 10 69.867 -2.344 -6.653 1.00 0.00 H new ATOM 0 HH12 ARG A 10 69.995 -4.010 -7.228 1.00 0.00 H new ATOM 0 HH21 ARG A 10 68.565 -3.337 -10.384 1.00 0.00 H new ATOM 0 HH22 ARG A 10 69.263 -4.568 -9.326 1.00 0.00 H new ATOM 194 N LYS A 11 68.472 4.587 -5.333 1.00 0.00 N ATOM 195 CA LYS A 11 69.030 5.438 -4.337 1.00 0.00 C ATOM 196 C LYS A 11 68.141 5.503 -3.140 1.00 0.00 C ATOM 197 O LYS A 11 66.920 5.653 -3.265 1.00 0.00 O ATOM 198 CB LYS A 11 69.273 6.811 -4.866 1.00 0.00 C ATOM 199 CG LYS A 11 70.216 6.820 -6.046 1.00 0.00 C ATOM 200 CD LYS A 11 70.444 8.208 -6.520 1.00 0.00 C ATOM 201 CE LYS A 11 71.516 8.284 -7.614 1.00 0.00 C ATOM 202 NZ LYS A 11 71.259 7.359 -8.745 1.00 0.00 N ATOM 0 H LYS A 11 67.665 4.969 -5.826 1.00 0.00 H new ATOM 0 HA LYS A 11 69.989 5.012 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.323 7.256 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.684 7.435 -4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 11 71.166 6.366 -5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.802 6.217 -6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 11 69.509 8.616 -6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 11 70.743 8.832 -5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 11 71.569 9.305 -7.992 1.00 0.00 H new ATOM 0 HE3 LYS A 11 72.488 8.054 -7.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 71.947 7.539 -9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 71.353 6.376 -8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 70.296 7.513 -9.107 1.00 0.00 H new ATOM 216 N LEU A 12 68.750 5.428 -2.004 1.00 0.00 N ATOM 217 CA LEU A 12 68.083 5.437 -0.721 1.00 0.00 C ATOM 218 C LEU A 12 67.192 6.682 -0.466 1.00 0.00 C ATOM 219 O LEU A 12 66.018 6.523 -0.119 1.00 0.00 O ATOM 220 CB LEU A 12 69.105 5.267 0.399 1.00 0.00 C ATOM 221 CG LEU A 12 68.579 5.490 1.805 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.507 4.501 2.142 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.675 5.377 2.790 1.00 0.00 C ATOM 0 H LEU A 12 69.765 5.356 -1.928 1.00 0.00 H new ATOM 0 HA LEU A 12 67.395 4.592 -0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.518 4.260 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.928 5.960 0.224 1.00 0.00 H new ATOM 0 HG LEU A 12 68.156 6.494 1.845 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.148 4.684 3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.680 4.607 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.911 3.491 2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.281 5.540 3.793 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.117 4.382 2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.437 6.126 2.574 1.00 0.00 H new ATOM 235 N PRO A 13 67.695 7.933 -0.651 1.00 0.00 N ATOM 236 CA PRO A 13 66.914 9.131 -0.308 1.00 0.00 C ATOM 237 C PRO A 13 65.692 9.283 -1.214 1.00 0.00 C ATOM 238 O PRO A 13 64.618 9.691 -0.778 1.00 0.00 O ATOM 239 CB PRO A 13 67.932 10.261 -0.505 1.00 0.00 C ATOM 240 CG PRO A 13 68.857 9.751 -1.548 1.00 0.00 C ATOM 241 CD PRO A 13 69.016 8.299 -1.233 1.00 0.00 C ATOM 0 HA PRO A 13 66.497 9.108 0.699 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.445 11.183 -0.823 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.462 10.484 0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.447 9.897 -2.547 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.815 10.271 -1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.239 7.715 -2.126 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.829 8.126 -0.528 1.00 0.00 H new ATOM 249 N GLN A 14 65.856 8.884 -2.453 1.00 0.00 N ATOM 250 CA GLN A 14 64.798 8.945 -3.418 1.00 0.00 C ATOM 251 C GLN A 14 63.757 7.859 -3.132 1.00 0.00 C ATOM 252 O GLN A 14 62.561 8.058 -3.354 1.00 0.00 O ATOM 253 CB GLN A 14 65.357 8.843 -4.834 1.00 0.00 C ATOM 254 CG GLN A 14 66.424 9.897 -5.138 1.00 0.00 C ATOM 255 CD GLN A 14 66.839 9.966 -6.604 1.00 0.00 C ATOM 256 OE1 GLN A 14 67.245 11.021 -7.091 1.00 0.00 O ATOM 257 NE2 GLN A 14 66.739 8.871 -7.313 1.00 0.00 N ATOM 0 H GLN A 14 66.732 8.508 -2.816 1.00 0.00 H new ATOM 0 HA GLN A 14 64.297 9.910 -3.338 1.00 0.00 H new ATOM 0 HB2 GLN A 14 65.784 7.851 -4.978 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.540 8.946 -5.548 1.00 0.00 H new ATOM 0 HG2 GLN A 14 66.050 10.874 -4.832 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.306 9.689 -4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 14 66.399 8.012 -6.880 1.00 0.00 H new ATOM 0 HE22 GLN A 14 67.001 8.876 -8.299 1.00 0.00 H new ATOM 266 N LEU A 15 64.212 6.711 -2.631 1.00 0.00 N ATOM 267 CA LEU A 15 63.328 5.657 -2.225 1.00 0.00 C ATOM 268 C LEU A 15 62.473 6.102 -1.067 1.00 0.00 C ATOM 269 O LEU A 15 61.295 5.860 -1.044 1.00 0.00 O ATOM 270 CB LEU A 15 64.127 4.466 -1.796 1.00 0.00 C ATOM 271 CG LEU A 15 63.331 3.320 -1.245 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.364 2.768 -2.278 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.261 2.281 -0.781 1.00 0.00 C ATOM 0 H LEU A 15 65.202 6.501 -2.502 1.00 0.00 H new ATOM 0 HA LEU A 15 62.690 5.400 -3.071 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.702 4.109 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.844 4.785 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 15 62.728 3.671 -0.407 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.804 1.939 -1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.672 3.553 -2.585 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.921 2.415 -3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.696 1.441 -0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.872 1.940 -1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.906 2.691 -0.004 1.00 0.00 H new ATOM 285 N CYS A 16 63.085 6.757 -0.118 1.00 0.00 N ATOM 286 CA CYS A 16 62.382 7.265 1.061 1.00 0.00 C ATOM 287 C CYS A 16 61.191 8.145 0.640 1.00 0.00 C ATOM 288 O CYS A 16 60.128 8.098 1.254 1.00 0.00 O ATOM 289 CB CYS A 16 63.358 8.058 1.927 1.00 0.00 C ATOM 290 SG CYS A 16 64.758 7.103 2.550 1.00 0.00 S ATOM 0 H CYS A 16 64.084 6.961 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 16 61.992 6.426 1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.738 8.898 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.814 8.476 2.774 1.00 0.00 H new ATOM 0 HG CYS A 16 65.495 6.712 1.553 1.00 0.00 H new ATOM 296 N THR A 17 61.375 8.886 -0.438 1.00 0.00 N ATOM 297 CA THR A 17 60.349 9.724 -1.009 1.00 0.00 C ATOM 298 C THR A 17 59.152 8.870 -1.482 1.00 0.00 C ATOM 299 O THR A 17 57.982 9.254 -1.342 1.00 0.00 O ATOM 300 CB THR A 17 60.948 10.498 -2.172 1.00 0.00 C ATOM 301 OG1 THR A 17 62.133 11.180 -1.715 1.00 0.00 O ATOM 302 CG2 THR A 17 59.961 11.492 -2.741 1.00 0.00 C ATOM 0 H THR A 17 62.259 8.919 -0.946 1.00 0.00 H new ATOM 0 HA THR A 17 59.981 10.420 -0.256 1.00 0.00 H new ATOM 0 HB THR A 17 61.202 9.798 -2.968 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.529 11.681 -2.458 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.422 12.028 -3.571 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.077 10.964 -3.097 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.672 12.202 -1.966 1.00 0.00 H new ATOM 310 N GLU A 18 59.464 7.705 -1.996 1.00 0.00 N ATOM 311 CA GLU A 18 58.487 6.742 -2.414 1.00 0.00 C ATOM 312 C GLU A 18 57.677 6.225 -1.263 1.00 0.00 C ATOM 313 O GLU A 18 56.453 6.207 -1.308 1.00 0.00 O ATOM 314 CB GLU A 18 59.141 5.638 -3.169 1.00 0.00 C ATOM 315 CG GLU A 18 59.468 6.071 -4.557 1.00 0.00 C ATOM 316 CD GLU A 18 59.898 4.980 -5.466 1.00 0.00 C ATOM 317 OE1 GLU A 18 59.165 3.978 -5.583 1.00 0.00 O ATOM 318 OE2 GLU A 18 60.949 5.135 -6.110 1.00 0.00 O ATOM 0 H GLU A 18 60.427 7.398 -2.136 1.00 0.00 H new ATOM 0 HA GLU A 18 57.786 7.243 -3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.051 5.329 -2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.481 4.771 -3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 18 58.592 6.558 -4.986 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.259 6.820 -4.512 1.00 0.00 H new ATOM 325 N LEU A 19 58.358 5.831 -0.232 1.00 0.00 N ATOM 326 CA LEU A 19 57.748 5.405 0.994 1.00 0.00 C ATOM 327 C LEU A 19 57.129 6.560 1.782 1.00 0.00 C ATOM 328 O LEU A 19 56.598 6.342 2.869 1.00 0.00 O ATOM 329 CB LEU A 19 58.755 4.641 1.836 1.00 0.00 C ATOM 330 CG LEU A 19 59.182 3.260 1.310 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.217 3.391 0.254 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.687 2.405 2.421 1.00 0.00 C ATOM 0 H LEU A 19 59.377 5.795 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 19 56.923 4.742 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.648 5.257 1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.337 4.512 2.834 1.00 0.00 H new ATOM 0 HG LEU A 19 58.304 2.783 0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.502 2.401 -0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.818 3.973 -0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.092 3.895 0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.983 1.433 2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.547 2.885 2.887 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.900 2.271 3.163 1.00 0.00 H new ATOM 344 N GLN A 20 57.218 7.790 1.229 1.00 0.00 N ATOM 345 CA GLN A 20 56.593 8.986 1.811 1.00 0.00 C ATOM 346 C GLN A 20 57.159 9.289 3.188 1.00 0.00 C ATOM 347 O GLN A 20 56.499 9.893 4.033 1.00 0.00 O ATOM 348 CB GLN A 20 55.087 8.768 1.888 1.00 0.00 C ATOM 349 CG GLN A 20 54.407 8.666 0.541 1.00 0.00 C ATOM 350 CD GLN A 20 52.948 8.309 0.662 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.282 8.643 1.655 1.00 0.00 O ATOM 352 NE2 GLN A 20 52.436 7.633 -0.322 1.00 0.00 N ATOM 0 H GLN A 20 57.727 7.976 0.365 1.00 0.00 H new ATOM 0 HA GLN A 20 56.809 9.845 1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.891 7.856 2.452 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.640 9.590 2.447 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.504 9.616 0.015 1.00 0.00 H new ATOM 0 HG3 GLN A 20 54.914 7.914 -0.063 1.00 0.00 H new ATOM 0 HE21 GLN A 20 53.016 7.377 -1.121 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.454 7.358 -0.295 1.00 0.00 H new ATOM 361 N THR A 21 58.389 8.931 3.382 1.00 0.00 N ATOM 362 CA THR A 21 59.011 9.068 4.648 1.00 0.00 C ATOM 363 C THR A 21 60.476 9.486 4.434 1.00 0.00 C ATOM 364 O THR A 21 60.854 9.868 3.323 1.00 0.00 O ATOM 365 CB THR A 21 58.895 7.717 5.420 1.00 0.00 C ATOM 366 OG1 THR A 21 59.267 7.890 6.770 1.00 0.00 O ATOM 367 CG2 THR A 21 59.771 6.629 4.804 1.00 0.00 C ATOM 0 H THR A 21 58.988 8.534 2.658 1.00 0.00 H new ATOM 0 HA THR A 21 58.522 9.837 5.246 1.00 0.00 H new ATOM 0 HB THR A 21 57.854 7.402 5.353 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.930 7.138 7.301 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.659 5.706 5.373 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.466 6.458 3.772 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.814 6.945 4.827 1.00 0.00 H new ATOM 375 N THR A 22 61.282 9.447 5.452 1.00 0.00 N ATOM 376 CA THR A 22 62.664 9.789 5.287 1.00 0.00 C ATOM 377 C THR A 22 63.516 8.645 5.836 1.00 0.00 C ATOM 378 O THR A 22 62.972 7.674 6.377 1.00 0.00 O ATOM 379 CB THR A 22 63.000 11.098 6.022 1.00 0.00 C ATOM 380 OG1 THR A 22 61.808 11.908 6.099 1.00 0.00 O ATOM 381 CG2 THR A 22 64.036 11.888 5.225 1.00 0.00 C ATOM 0 H THR A 22 61.010 9.184 6.399 1.00 0.00 H new ATOM 0 HA THR A 22 62.874 9.940 4.228 1.00 0.00 H new ATOM 0 HB THR A 22 63.384 10.859 7.014 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.011 12.745 6.567 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.270 12.814 5.750 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.943 11.293 5.117 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.635 12.122 4.239 1.00 0.00 H new ATOM 389 N ILE A 23 64.841 8.771 5.740 1.00 0.00 N ATOM 390 CA ILE A 23 65.798 7.758 6.189 1.00 0.00 C ATOM 391 C ILE A 23 65.625 7.441 7.675 1.00 0.00 C ATOM 392 O ILE A 23 65.922 6.352 8.166 1.00 0.00 O ATOM 393 CB ILE A 23 67.225 8.271 6.015 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.388 8.820 4.623 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.218 7.138 6.263 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.810 9.027 4.186 1.00 0.00 C ATOM 0 H ILE A 23 65.288 9.596 5.340 1.00 0.00 H new ATOM 0 HA ILE A 23 65.615 6.866 5.590 1.00 0.00 H new ATOM 0 HB ILE A 23 67.421 9.064 6.736 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.903 8.141 3.922 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.862 9.773 4.560 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.234 7.511 6.137 1.00 0.00 H new ATOM 0 HG22 ILE A 23 68.093 6.760 7.278 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.036 6.333 5.551 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.825 9.425 3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.299 9.732 4.859 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.340 8.075 4.210 1.00 0.00 H new ATOM 408 N HIS A 24 65.085 8.399 8.333 1.00 0.00 N ATOM 409 CA HIS A 24 64.959 8.481 9.758 1.00 0.00 C ATOM 410 C HIS A 24 63.806 7.608 10.221 1.00 0.00 C ATOM 411 O HIS A 24 63.624 7.377 11.411 1.00 0.00 O ATOM 412 CB HIS A 24 64.661 9.967 10.103 1.00 0.00 C ATOM 413 CG HIS A 24 65.446 10.946 9.267 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.640 10.623 8.684 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.073 12.092 8.736 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.942 11.538 7.780 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.020 12.482 7.773 1.00 0.00 N ATOM 0 H HIS A 24 64.687 9.212 7.863 1.00 0.00 H new ATOM 0 HA HIS A 24 65.869 8.139 10.251 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.596 10.157 9.967 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.884 10.139 11.156 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.182 12.644 8.998 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.813 11.517 7.142 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.999 13.319 7.191 1.00 0.00 H new ATOM 425 N ASP A 25 63.039 7.124 9.262 1.00 0.00 N ATOM 426 CA ASP A 25 61.849 6.351 9.553 1.00 0.00 C ATOM 427 C ASP A 25 61.750 5.099 8.680 1.00 0.00 C ATOM 428 O ASP A 25 61.286 4.052 9.152 1.00 0.00 O ATOM 429 CB ASP A 25 60.640 7.216 9.303 1.00 0.00 C ATOM 430 CG ASP A 25 59.330 6.558 9.696 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.953 6.604 10.881 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.625 6.015 8.812 1.00 0.00 O ATOM 0 H ASP A 25 63.222 7.255 8.267 1.00 0.00 H new ATOM 0 HA ASP A 25 61.899 6.030 10.594 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.750 8.148 9.858 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.603 7.477 8.245 1.00 0.00 H new ATOM 437 N ILE A 26 62.199 5.218 7.421 1.00 0.00 N ATOM 438 CA ILE A 26 62.134 4.149 6.389 1.00 0.00 C ATOM 439 C ILE A 26 62.553 2.776 6.877 1.00 0.00 C ATOM 440 O ILE A 26 63.552 2.625 7.605 1.00 0.00 O ATOM 441 CB ILE A 26 62.993 4.512 5.133 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.970 3.367 4.113 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.434 4.785 5.545 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.556 3.693 2.768 1.00 0.00 C ATOM 0 H ILE A 26 62.629 6.076 7.075 1.00 0.00 H new ATOM 0 HA ILE A 26 61.077 4.094 6.130 1.00 0.00 H new ATOM 0 HB ILE A 26 62.566 5.405 4.677 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.512 2.519 4.531 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.937 3.048 3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 26 65.023 5.037 4.663 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.460 5.617 6.248 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.852 3.897 6.019 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.491 2.818 2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 26 63.001 4.517 2.320 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.601 3.980 2.886 1.00 0.00 H new ATOM 456 N ILE A 27 61.774 1.788 6.509 1.00 0.00 N ATOM 457 CA ILE A 27 62.100 0.457 6.787 1.00 0.00 C ATOM 458 C ILE A 27 62.730 -0.173 5.604 1.00 0.00 C ATOM 459 O ILE A 27 62.101 -0.414 4.578 1.00 0.00 O ATOM 460 CB ILE A 27 60.913 -0.347 7.317 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.386 0.283 8.610 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.284 -1.802 7.526 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.410 0.386 9.731 1.00 0.00 C ATOM 0 H ILE A 27 60.895 1.911 6.006 1.00 0.00 H new ATOM 0 HA ILE A 27 62.828 0.456 7.598 1.00 0.00 H new ATOM 0 HB ILE A 27 60.118 -0.321 6.572 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.012 1.282 8.385 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.538 -0.303 8.964 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.419 -2.347 7.903 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.602 -2.236 6.578 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.099 -1.870 8.247 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.947 0.844 10.605 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.768 -0.611 9.990 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.249 0.999 9.402 1.00 0.00 H new ATOM 475 N LEU A 28 63.990 -0.394 5.758 1.00 0.00 N ATOM 476 CA LEU A 28 64.773 -0.983 4.775 1.00 0.00 C ATOM 477 C LEU A 28 65.416 -2.145 5.378 1.00 0.00 C ATOM 478 O LEU A 28 65.946 -2.024 6.501 1.00 0.00 O ATOM 479 CB LEU A 28 65.828 -0.017 4.346 1.00 0.00 C ATOM 480 CG LEU A 28 65.898 0.129 2.867 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.507 0.442 2.374 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.852 1.218 2.504 1.00 0.00 C ATOM 0 H LEU A 28 64.503 -0.155 6.607 1.00 0.00 H new ATOM 0 HA LEU A 28 64.170 -1.267 3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.630 0.956 4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.796 -0.350 4.721 1.00 0.00 H new ATOM 0 HG LEU A 28 66.259 -0.789 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.522 0.556 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.834 -0.371 2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.159 1.368 2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.896 1.317 1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.514 2.158 2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.843 0.976 2.887 1.00 0.00 H new ATOM 494 N GLU A 29 65.398 -3.284 4.750 1.00 0.00 N ATOM 495 CA GLU A 29 66.104 -4.359 5.469 1.00 0.00 C ATOM 496 C GLU A 29 67.319 -4.825 4.777 1.00 0.00 C ATOM 497 O GLU A 29 67.716 -4.196 3.867 1.00 0.00 O ATOM 498 CB GLU A 29 65.251 -5.476 5.972 1.00 0.00 C ATOM 499 CG GLU A 29 64.271 -6.008 5.086 1.00 0.00 C ATOM 500 CD GLU A 29 63.372 -7.026 5.732 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.530 -6.647 6.594 1.00 0.00 O ATOM 502 OE2 GLU A 29 63.469 -8.212 5.397 1.00 0.00 O ATOM 0 H GLU A 29 64.966 -3.503 3.852 1.00 0.00 H new ATOM 0 HA GLU A 29 66.437 -3.866 6.382 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.909 -6.291 6.274 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.739 -5.130 6.870 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.662 -5.192 4.697 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.773 -6.466 4.234 1.00 0.00 H new ATOM 509 N CYS A 30 68.023 -5.810 5.297 1.00 0.00 N ATOM 510 CA CYS A 30 69.051 -6.373 4.539 1.00 0.00 C ATOM 511 C CYS A 30 68.444 -7.252 3.501 1.00 0.00 C ATOM 512 O CYS A 30 67.618 -8.107 3.786 1.00 0.00 O ATOM 513 CB CYS A 30 70.055 -7.191 5.353 1.00 0.00 C ATOM 514 SG CYS A 30 71.537 -7.595 4.357 1.00 0.00 S ATOM 0 H CYS A 30 67.885 -6.211 6.225 1.00 0.00 H new ATOM 0 HA CYS A 30 69.611 -5.545 4.105 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.351 -6.631 6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.584 -8.111 5.699 1.00 0.00 H new ATOM 0 HG CYS A 30 72.191 -8.564 4.926 1.00 0.00 H new ATOM 519 N VAL A 31 68.852 -7.017 2.332 1.00 0.00 N ATOM 520 CA VAL A 31 68.520 -7.809 1.181 1.00 0.00 C ATOM 521 C VAL A 31 69.040 -9.248 1.404 1.00 0.00 C ATOM 522 O VAL A 31 68.392 -10.205 1.113 1.00 0.00 O ATOM 523 CB VAL A 31 69.210 -7.129 -0.063 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.584 -6.738 0.265 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.251 -7.980 -1.293 1.00 0.00 C ATOM 0 H VAL A 31 69.462 -6.229 2.113 1.00 0.00 H new ATOM 0 HA VAL A 31 67.444 -7.865 1.013 1.00 0.00 H new ATOM 0 HB VAL A 31 68.587 -6.263 -0.288 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.046 -6.270 -0.604 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.573 -6.031 1.095 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.156 -7.622 0.549 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.742 -7.433 -2.098 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.806 -8.895 -1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.235 -8.233 -1.594 1.00 0.00 H new ATOM 535 N TYR A 32 70.156 -9.347 2.036 1.00 0.00 N ATOM 536 CA TYR A 32 70.843 -10.599 2.181 1.00 0.00 C ATOM 537 C TYR A 32 70.554 -11.279 3.515 1.00 0.00 C ATOM 538 O TYR A 32 70.431 -12.496 3.568 1.00 0.00 O ATOM 539 CB TYR A 32 72.337 -10.383 2.005 1.00 0.00 C ATOM 540 CG TYR A 32 72.656 -9.615 0.749 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.071 -9.972 -0.459 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.519 -8.514 0.773 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.329 -9.286 -1.598 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.792 -7.791 -0.377 1.00 0.00 C ATOM 545 CZ TYR A 32 73.189 -8.184 -1.574 1.00 0.00 C ATOM 546 OH TYR A 32 73.459 -7.497 -2.739 1.00 0.00 O ATOM 0 H TYR A 32 70.630 -8.557 2.475 1.00 0.00 H new ATOM 0 HA TYR A 32 70.472 -11.269 1.405 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.729 -9.844 2.868 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.841 -11.349 1.976 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.396 -10.815 -0.491 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.981 -8.222 1.705 1.00 0.00 H new ATOM 0 HE1 TYR A 32 71.869 -9.591 -2.527 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.457 -6.941 -0.348 1.00 0.00 H new ATOM 0 HH TYR A 32 74.074 -6.758 -2.548 1.00 0.00 H new ATOM 556 N CYS A 33 70.431 -10.501 4.590 1.00 0.00 N ATOM 557 CA CYS A 33 70.197 -11.092 5.904 1.00 0.00 C ATOM 558 C CYS A 33 68.734 -11.068 6.283 1.00 0.00 C ATOM 559 O CYS A 33 68.304 -11.790 7.198 1.00 0.00 O ATOM 560 CB CYS A 33 71.015 -10.392 6.970 1.00 0.00 C ATOM 561 SG CYS A 33 72.784 -10.361 6.603 1.00 0.00 S ATOM 0 H CYS A 33 70.488 -9.483 4.578 1.00 0.00 H new ATOM 0 HA CYS A 33 70.513 -12.133 5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.656 -9.369 7.081 1.00 0.00 H new ATOM 0 HB3 CYS A 33 70.857 -10.891 7.926 1.00 0.00 H new ATOM 0 HG CYS A 33 73.248 -9.163 6.802 1.00 0.00 H new ATOM 566 N LYS A 34 67.976 -10.238 5.583 1.00 0.00 N ATOM 567 CA LYS A 34 66.565 -10.034 5.805 1.00 0.00 C ATOM 568 C LYS A 34 66.314 -9.478 7.191 1.00 0.00 C ATOM 569 O LYS A 34 65.248 -9.653 7.781 1.00 0.00 O ATOM 570 CB LYS A 34 65.762 -11.301 5.528 1.00 0.00 C ATOM 571 CG LYS A 34 65.772 -11.729 4.062 1.00 0.00 C ATOM 572 CD LYS A 34 67.108 -12.261 3.596 1.00 0.00 C ATOM 573 CE LYS A 34 67.089 -12.739 2.152 1.00 0.00 C ATOM 574 NZ LYS A 34 66.067 -13.770 1.902 1.00 0.00 N ATOM 0 H LYS A 34 68.346 -9.671 4.820 1.00 0.00 H new ATOM 0 HA LYS A 34 66.213 -9.289 5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.160 -12.113 6.137 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.731 -11.143 5.844 1.00 0.00 H new ATOM 0 HG2 LYS A 34 65.012 -12.496 3.911 1.00 0.00 H new ATOM 0 HG3 LYS A 34 65.493 -10.877 3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 34 67.861 -11.480 3.704 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.409 -13.086 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.907 -11.888 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 34 68.070 -13.137 1.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 66.240 -14.213 0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 66.115 -14.494 2.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 65.124 -13.332 1.905 1.00 0.00 H new ATOM 588 N GLN A 35 67.316 -8.784 7.684 1.00 0.00 N ATOM 589 CA GLN A 35 67.340 -8.200 8.924 1.00 0.00 C ATOM 590 C GLN A 35 67.292 -6.717 8.742 1.00 0.00 C ATOM 591 O GLN A 35 68.113 -6.149 8.034 1.00 0.00 O ATOM 592 CB GLN A 35 68.620 -8.638 9.553 1.00 0.00 C ATOM 593 CG GLN A 35 69.047 -7.870 10.731 1.00 0.00 C ATOM 594 CD GLN A 35 68.232 -8.140 11.986 1.00 0.00 C ATOM 595 OE1 GLN A 35 67.760 -9.358 12.149 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 68.060 -7.259 12.828 1.00 0.00 N flip ATOM 0 H GLN A 35 68.176 -8.627 7.159 1.00 0.00 H new ATOM 0 HA GLN A 35 66.497 -8.484 9.554 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.523 -9.685 9.840 1.00 0.00 H new ATOM 0 HB3 GLN A 35 69.409 -8.586 8.803 1.00 0.00 H new ATOM 0 HG2 GLN A 35 70.093 -8.095 10.937 1.00 0.00 H new ATOM 0 HG3 GLN A 35 68.990 -6.807 10.497 1.00 0.00 H new ATOM 0 HE21 GLN A 35 68.438 -6.324 12.673 1.00 0.00 H new ATOM 0 HE22 GLN A 35 67.539 -7.463 13.681 1.00 0.00 H new ATOM 605 N GLN A 36 66.292 -6.137 9.306 1.00 0.00 N ATOM 606 CA GLN A 36 66.044 -4.726 9.269 1.00 0.00 C ATOM 607 C GLN A 36 67.241 -3.959 9.760 1.00 0.00 C ATOM 608 O GLN A 36 67.685 -4.167 10.890 1.00 0.00 O ATOM 609 CB GLN A 36 64.872 -4.425 10.147 1.00 0.00 C ATOM 610 CG GLN A 36 64.006 -3.357 9.604 1.00 0.00 C ATOM 611 CD GLN A 36 62.836 -3.075 10.511 1.00 0.00 C ATOM 612 OE1 GLN A 36 61.781 -3.684 10.374 1.00 0.00 O ATOM 613 NE2 GLN A 36 63.002 -2.173 11.434 1.00 0.00 N ATOM 0 H GLN A 36 65.587 -6.652 9.833 1.00 0.00 H new ATOM 0 HA GLN A 36 65.842 -4.427 8.241 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.282 -5.332 10.280 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.230 -4.130 11.133 1.00 0.00 H new ATOM 0 HG2 GLN A 36 64.591 -2.447 9.470 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.641 -3.649 8.619 1.00 0.00 H new ATOM 0 HE21 GLN A 36 63.895 -1.687 11.517 1.00 0.00 H new ATOM 0 HE22 GLN A 36 62.239 -1.952 12.074 1.00 0.00 H new ATOM 622 N LEU A 37 67.757 -3.090 8.917 1.00 0.00 N ATOM 623 CA LEU A 37 68.906 -2.309 9.240 1.00 0.00 C ATOM 624 C LEU A 37 68.711 -1.416 10.406 1.00 0.00 C ATOM 625 O LEU A 37 67.649 -0.837 10.618 1.00 0.00 O ATOM 626 CB LEU A 37 69.403 -1.480 8.067 1.00 0.00 C ATOM 627 CG LEU A 37 70.471 -2.107 7.192 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.929 -3.250 6.375 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.138 -1.058 6.329 1.00 0.00 C ATOM 0 H LEU A 37 67.380 -2.913 7.986 1.00 0.00 H new ATOM 0 HA LEU A 37 69.660 -3.051 9.501 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.548 -1.235 7.437 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.792 -0.539 8.456 1.00 0.00 H new ATOM 0 HG LEU A 37 71.232 -2.532 7.846 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.727 -3.670 5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.538 -4.020 7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.129 -2.888 5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.901 -1.528 5.709 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.392 -0.585 5.690 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.602 -0.304 6.965 1.00 0.00 H new ATOM 641 N LEU A 38 69.745 -1.348 11.159 1.00 0.00 N ATOM 642 CA LEU A 38 69.886 -0.456 12.231 1.00 0.00 C ATOM 643 C LEU A 38 69.940 0.918 11.610 1.00 0.00 C ATOM 644 O LEU A 38 70.639 1.095 10.619 1.00 0.00 O ATOM 645 CB LEU A 38 71.188 -0.772 12.901 1.00 0.00 C ATOM 646 CG LEU A 38 71.152 -0.986 14.410 1.00 0.00 C ATOM 647 CD1 LEU A 38 72.434 -1.634 14.864 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.958 0.333 15.134 1.00 0.00 C ATOM 0 H LEU A 38 70.558 -1.951 11.030 1.00 0.00 H new ATOM 0 HA LEU A 38 69.080 -0.519 12.962 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.597 -1.671 12.440 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.884 0.040 12.690 1.00 0.00 H new ATOM 0 HG LEU A 38 70.312 -1.638 14.648 1.00 0.00 H new ATOM 0 HD11 LEU A 38 72.403 -1.785 15.943 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.551 -2.597 14.366 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.276 -0.990 14.612 1.00 0.00 H new ATOM 0 HD21 LEU A 38 70.935 0.158 16.210 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.782 1.005 14.893 1.00 0.00 H new ATOM 0 HD23 LEU A 38 70.017 0.785 14.820 1.00 0.00 H new ATOM 660 N ARG A 39 69.186 1.859 12.139 1.00 0.00 N ATOM 661 CA ARG A 39 69.039 3.205 11.550 1.00 0.00 C ATOM 662 C ARG A 39 70.392 3.874 11.214 1.00 0.00 C ATOM 663 O ARG A 39 70.469 4.667 10.277 1.00 0.00 O ATOM 664 CB ARG A 39 68.239 4.108 12.490 1.00 0.00 C ATOM 665 CG ARG A 39 67.894 5.469 11.903 1.00 0.00 C ATOM 666 CD ARG A 39 67.255 6.370 12.947 1.00 0.00 C ATOM 667 NE ARG A 39 68.187 6.666 14.045 1.00 0.00 N ATOM 668 CZ ARG A 39 67.935 7.447 15.104 1.00 0.00 C ATOM 669 NH1 ARG A 39 66.746 8.032 15.248 1.00 0.00 N ATOM 670 NH2 ARG A 39 68.876 7.633 16.015 1.00 0.00 N ATOM 0 H ARG A 39 68.648 1.726 12.995 1.00 0.00 H new ATOM 0 HA ARG A 39 68.505 3.073 10.609 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.315 3.599 12.766 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.809 4.254 13.408 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.797 5.940 11.515 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.213 5.343 11.061 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.935 7.301 12.479 1.00 0.00 H new ATOM 0 HD3 ARG A 39 66.361 5.890 13.346 1.00 0.00 H new ATOM 0 HE ARG A 39 69.111 6.237 13.996 1.00 0.00 H new ATOM 0 HH11 ARG A 39 66.018 7.887 14.548 1.00 0.00 H new ATOM 0 HH12 ARG A 39 66.564 8.625 16.058 1.00 0.00 H new ATOM 0 HH21 ARG A 39 69.785 7.183 15.908 1.00 0.00 H new ATOM 0 HH22 ARG A 39 68.692 8.226 16.824 1.00 0.00 H new ATOM 684 N ARG A 40 71.459 3.481 11.911 1.00 0.00 N ATOM 685 CA ARG A 40 72.751 4.070 11.714 1.00 0.00 C ATOM 686 C ARG A 40 73.266 3.621 10.370 1.00 0.00 C ATOM 687 O ARG A 40 73.689 4.427 9.540 1.00 0.00 O ATOM 688 CB ARG A 40 73.696 3.560 12.765 1.00 0.00 C ATOM 689 CG ARG A 40 73.205 3.660 14.183 1.00 0.00 C ATOM 690 CD ARG A 40 74.210 3.049 15.120 1.00 0.00 C ATOM 691 NE ARG A 40 74.512 1.654 14.772 1.00 0.00 N ATOM 692 CZ ARG A 40 75.085 0.769 15.586 1.00 0.00 C ATOM 693 NH1 ARG A 40 75.308 1.060 16.870 1.00 0.00 N ATOM 694 NH2 ARG A 40 75.404 -0.416 15.122 1.00 0.00 N ATOM 0 H ARG A 40 71.436 2.748 12.620 1.00 0.00 H new ATOM 0 HA ARG A 40 72.679 5.156 11.771 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.921 2.515 12.550 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.633 4.111 12.684 1.00 0.00 H new ATOM 0 HG2 ARG A 40 73.039 4.705 14.446 1.00 0.00 H new ATOM 0 HG3 ARG A 40 72.247 3.150 14.281 1.00 0.00 H new ATOM 0 HD2 ARG A 40 75.129 3.635 15.098 1.00 0.00 H new ATOM 0 HD3 ARG A 40 73.828 3.093 16.140 1.00 0.00 H new ATOM 0 HE ARG A 40 74.264 1.339 13.834 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.038 1.971 17.241 1.00 0.00 H new ATOM 0 HH12 ARG A 40 75.748 0.371 17.480 1.00 0.00 H new ATOM 0 HH21 ARG A 40 75.213 -0.651 14.148 1.00 0.00 H new ATOM 0 HH22 ARG A 40 75.843 -1.103 15.735 1.00 0.00 H new ATOM 708 N GLU A 41 73.158 2.322 10.169 1.00 0.00 N ATOM 709 CA GLU A 41 73.566 1.621 8.970 1.00 0.00 C ATOM 710 C GLU A 41 72.755 2.128 7.784 1.00 0.00 C ATOM 711 O GLU A 41 73.241 2.205 6.656 1.00 0.00 O ATOM 712 CB GLU A 41 73.265 0.140 9.192 1.00 0.00 C ATOM 713 CG GLU A 41 74.114 -0.606 10.244 1.00 0.00 C ATOM 714 CD GLU A 41 74.632 0.198 11.428 1.00 0.00 C ATOM 715 OE1 GLU A 41 73.859 0.523 12.333 1.00 0.00 O ATOM 716 OE2 GLU A 41 75.833 0.503 11.468 1.00 0.00 O ATOM 0 H GLU A 41 72.764 1.698 10.873 1.00 0.00 H new ATOM 0 HA GLU A 41 74.625 1.781 8.766 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.217 0.048 9.478 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.382 -0.374 8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.518 -1.432 10.633 1.00 0.00 H new ATOM 0 HG3 GLU A 41 74.972 -1.045 9.734 1.00 0.00 H new ATOM 723 N VAL A 42 71.507 2.453 8.056 1.00 0.00 N ATOM 724 CA VAL A 42 70.629 3.001 7.035 1.00 0.00 C ATOM 725 C VAL A 42 71.165 4.381 6.597 1.00 0.00 C ATOM 726 O VAL A 42 71.196 4.683 5.415 1.00 0.00 O ATOM 727 CB VAL A 42 69.141 3.134 7.502 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.231 3.310 6.306 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.692 1.922 8.276 1.00 0.00 C ATOM 0 H VAL A 42 71.076 2.348 8.974 1.00 0.00 H new ATOM 0 HA VAL A 42 70.628 2.300 6.200 1.00 0.00 H new ATOM 0 HB VAL A 42 69.083 4.007 8.152 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.199 3.401 6.644 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.515 4.211 5.762 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.322 2.445 5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.654 2.051 8.584 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.777 1.036 7.646 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.320 1.801 9.159 1.00 0.00 H new ATOM 739 N TYR A 43 71.611 5.213 7.559 1.00 0.00 N ATOM 740 CA TYR A 43 72.238 6.499 7.214 1.00 0.00 C ATOM 741 C TYR A 43 73.473 6.317 6.377 1.00 0.00 C ATOM 742 O TYR A 43 73.684 7.071 5.428 1.00 0.00 O ATOM 743 CB TYR A 43 72.584 7.338 8.440 1.00 0.00 C ATOM 744 CG TYR A 43 71.393 7.872 9.127 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.481 8.619 8.434 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.150 7.601 10.452 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.362 9.087 9.033 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.021 8.065 11.064 1.00 0.00 C ATOM 749 CZ TYR A 43 69.127 8.810 10.345 1.00 0.00 C ATOM 750 OH TYR A 43 67.980 9.275 10.934 1.00 0.00 O ATOM 0 H TYR A 43 71.550 5.022 8.559 1.00 0.00 H new ATOM 0 HA TYR A 43 71.487 7.035 6.634 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.158 6.730 9.139 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.224 8.167 8.138 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.657 8.839 7.391 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.860 7.014 11.016 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.656 9.680 8.471 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.836 7.846 12.105 1.00 0.00 H new ATOM 0 HH TYR A 43 67.441 9.753 10.269 1.00 0.00 H new ATOM 760 N ASP A 44 74.271 5.301 6.707 1.00 0.00 N ATOM 761 CA ASP A 44 75.511 4.993 6.009 1.00 0.00 C ATOM 762 C ASP A 44 75.301 4.864 4.567 1.00 0.00 C ATOM 763 O ASP A 44 76.076 5.350 3.778 1.00 0.00 O ATOM 764 CB ASP A 44 76.099 3.684 6.486 1.00 0.00 C ATOM 765 CG ASP A 44 76.838 3.789 7.790 1.00 0.00 C ATOM 766 OD1 ASP A 44 78.013 4.213 7.770 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.300 3.444 8.834 1.00 0.00 O ATOM 0 H ASP A 44 74.068 4.663 7.477 1.00 0.00 H new ATOM 0 HA ASP A 44 76.187 5.821 6.222 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.297 2.954 6.592 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.779 3.303 5.724 1.00 0.00 H new ATOM 772 N PHE A 45 74.237 4.251 4.242 1.00 0.00 N ATOM 773 CA PHE A 45 73.906 3.930 2.912 1.00 0.00 C ATOM 774 C PHE A 45 73.883 5.191 2.011 1.00 0.00 C ATOM 775 O PHE A 45 74.538 5.223 0.963 1.00 0.00 O ATOM 776 CB PHE A 45 72.570 3.285 2.945 1.00 0.00 C ATOM 777 CG PHE A 45 72.406 2.267 1.942 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.858 0.973 2.169 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.793 2.574 0.769 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.667 0.021 1.203 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.606 1.632 -0.172 1.00 0.00 C ATOM 782 CZ PHE A 45 72.033 0.357 0.033 1.00 0.00 C ATOM 0 H PHE A 45 73.541 3.945 4.922 1.00 0.00 H new ATOM 0 HA PHE A 45 74.655 3.262 2.487 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.411 2.845 3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.803 4.047 2.809 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.353 0.721 3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.453 3.583 0.591 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.014 -0.990 1.361 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.113 1.890 -1.098 1.00 0.00 H new ATOM 0 HZ PHE A 45 71.873 -0.393 -0.727 1.00 0.00 H new ATOM 792 N ALA A 46 73.178 6.230 2.451 1.00 0.00 N ATOM 793 CA ALA A 46 73.114 7.484 1.695 1.00 0.00 C ATOM 794 C ALA A 46 74.294 8.394 2.025 1.00 0.00 C ATOM 795 O ALA A 46 74.661 9.250 1.230 1.00 0.00 O ATOM 796 CB ALA A 46 71.804 8.220 1.939 1.00 0.00 C ATOM 0 H ALA A 46 72.645 6.232 3.321 1.00 0.00 H new ATOM 0 HA ALA A 46 73.166 7.219 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.793 9.145 1.362 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.970 7.590 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.710 8.453 3.000 1.00 0.00 H new ATOM 802 N ARG A 47 74.883 8.221 3.206 1.00 0.00 N ATOM 803 CA ARG A 47 76.013 9.050 3.629 1.00 0.00 C ATOM 804 C ARG A 47 77.305 8.634 2.929 1.00 0.00 C ATOM 805 O ARG A 47 78.318 9.341 2.973 1.00 0.00 O ATOM 806 CB ARG A 47 76.165 9.042 5.155 1.00 0.00 C ATOM 807 CG ARG A 47 75.489 10.210 5.924 1.00 0.00 C ATOM 808 CD ARG A 47 73.953 10.293 5.780 1.00 0.00 C ATOM 809 NE ARG A 47 73.501 10.772 4.455 1.00 0.00 N ATOM 810 CZ ARG A 47 72.242 11.163 4.146 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.307 11.249 5.089 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.947 11.526 2.903 1.00 0.00 N ATOM 0 H ARG A 47 74.599 7.517 3.887 1.00 0.00 H new ATOM 0 HA ARG A 47 75.802 10.076 3.328 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.759 8.104 5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.229 9.048 5.392 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.734 10.117 6.982 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.921 11.149 5.579 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.527 9.307 5.964 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.561 10.958 6.549 1.00 0.00 H new ATOM 0 HE ARG A 47 74.197 10.811 3.711 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.535 11.019 6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.362 11.545 4.845 1.00 0.00 H new ATOM 0 HH21 ARG A 47 72.669 11.510 2.182 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.999 11.821 2.669 1.00 0.00 H new ATOM 826 N ARG A 48 77.272 7.481 2.331 1.00 0.00 N ATOM 827 CA ARG A 48 78.342 7.001 1.523 1.00 0.00 C ATOM 828 C ARG A 48 77.870 7.058 0.070 1.00 0.00 C ATOM 829 O ARG A 48 77.176 8.008 -0.311 1.00 0.00 O ATOM 830 CB ARG A 48 78.662 5.603 1.949 1.00 0.00 C ATOM 831 CG ARG A 48 79.052 5.483 3.410 1.00 0.00 C ATOM 832 CD ARG A 48 79.091 4.036 3.815 1.00 0.00 C ATOM 833 NE ARG A 48 79.364 3.841 5.236 1.00 0.00 N ATOM 834 CZ ARG A 48 80.265 3.008 5.758 1.00 0.00 C ATOM 835 NH1 ARG A 48 81.245 2.493 5.009 1.00 0.00 N ATOM 836 NH2 ARG A 48 80.216 2.749 7.049 1.00 0.00 N ATOM 0 H ARG A 48 76.483 6.838 2.395 1.00 0.00 H new ATOM 0 HA ARG A 48 79.247 7.600 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.796 4.968 1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.477 5.223 1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.027 5.941 3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.338 6.024 4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.136 3.571 3.568 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.856 3.523 3.232 1.00 0.00 H new ATOM 0 HE ARG A 48 78.813 4.395 5.892 1.00 0.00 H new ATOM 0 HH11 ARG A 48 81.313 2.736 4.021 1.00 0.00 H new ATOM 0 HH12 ARG A 48 81.925 1.857 5.426 1.00 0.00 H new ATOM 0 HH21 ARG A 48 79.498 3.183 7.629 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.896 2.115 7.468 1.00 0.00 H new ATOM 850 N ASP A 49 78.232 6.097 -0.744 1.00 0.00 N ATOM 851 CA ASP A 49 77.836 6.131 -2.143 1.00 0.00 C ATOM 852 C ASP A 49 77.094 4.865 -2.559 1.00 0.00 C ATOM 853 O ASP A 49 76.939 4.597 -3.734 1.00 0.00 O ATOM 854 CB ASP A 49 79.054 6.398 -3.062 1.00 0.00 C ATOM 855 CG ASP A 49 80.168 5.355 -2.986 1.00 0.00 C ATOM 856 OD1 ASP A 49 80.872 5.294 -1.955 1.00 0.00 O ATOM 857 OD2 ASP A 49 80.402 4.630 -3.973 1.00 0.00 O ATOM 0 H ASP A 49 78.793 5.289 -0.474 1.00 0.00 H new ATOM 0 HA ASP A 49 77.139 6.961 -2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 49 78.705 6.459 -4.093 1.00 0.00 H new ATOM 0 HB3 ASP A 49 79.473 7.372 -2.810 1.00 0.00 H new ATOM 862 N LEU A 50 76.553 4.147 -1.593 1.00 0.00 N ATOM 863 CA LEU A 50 75.885 2.876 -1.861 1.00 0.00 C ATOM 864 C LEU A 50 74.565 3.026 -2.610 1.00 0.00 C ATOM 865 O LEU A 50 73.885 4.071 -2.549 1.00 0.00 O ATOM 866 CB LEU A 50 75.658 2.034 -0.590 1.00 0.00 C ATOM 867 CG LEU A 50 76.902 1.488 0.119 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.666 2.566 0.823 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.545 0.390 1.079 1.00 0.00 C ATOM 0 H LEU A 50 76.560 4.419 -0.610 1.00 0.00 H new ATOM 0 HA LEU A 50 76.582 2.346 -2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 50 75.102 2.642 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.021 1.190 -0.853 1.00 0.00 H new ATOM 0 HG LEU A 50 77.548 1.075 -0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.539 2.133 1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.988 3.315 0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 50 77.027 3.035 1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.449 0.024 1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.858 0.775 1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.069 -0.427 0.537 1.00 0.00 H new ATOM 881 N CYS A 51 74.229 1.986 -3.320 1.00 0.00 N ATOM 882 CA CYS A 51 73.007 1.884 -4.058 1.00 0.00 C ATOM 883 C CYS A 51 72.197 0.708 -3.515 1.00 0.00 C ATOM 884 O CYS A 51 72.767 -0.239 -2.955 1.00 0.00 O ATOM 885 CB CYS A 51 73.318 1.719 -5.545 1.00 0.00 C ATOM 886 SG CYS A 51 74.533 0.432 -5.898 1.00 0.00 S ATOM 0 H CYS A 51 74.820 1.159 -3.402 1.00 0.00 H new ATOM 0 HA CYS A 51 72.414 2.791 -3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.394 1.489 -6.076 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.684 2.668 -5.937 1.00 0.00 H new ATOM 0 HG CYS A 51 74.731 0.363 -7.181 1.00 0.00 H new ATOM 892 N ILE A 52 70.902 0.771 -3.679 1.00 0.00 N ATOM 893 CA ILE A 52 69.987 -0.196 -3.115 1.00 0.00 C ATOM 894 C ILE A 52 69.880 -1.458 -3.895 1.00 0.00 C ATOM 895 O ILE A 52 70.019 -1.500 -5.124 1.00 0.00 O ATOM 896 CB ILE A 52 68.606 0.447 -2.836 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.788 1.313 -1.648 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.451 -0.560 -2.623 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.571 1.806 -1.088 1.00 0.00 C ATOM 0 H ILE A 52 70.442 1.506 -4.216 1.00 0.00 H new ATOM 0 HA ILE A 52 70.417 -0.502 -2.161 1.00 0.00 H new ATOM 0 HB ILE A 52 68.295 1.006 -3.718 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.325 0.752 -0.883 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.417 2.160 -1.923 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.525 -0.017 -2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.336 -1.175 -3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.678 -1.198 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.795 2.430 -0.223 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.040 2.397 -1.834 1.00 0.00 H new ATOM 0 HD13 ILE A 52 66.947 0.968 -0.778 1.00 0.00 H new ATOM 911 N VAL A 53 69.634 -2.468 -3.152 1.00 0.00 N ATOM 912 CA VAL A 53 69.564 -3.788 -3.572 1.00 0.00 C ATOM 913 C VAL A 53 68.207 -4.372 -3.222 1.00 0.00 C ATOM 914 O VAL A 53 67.782 -4.426 -2.070 1.00 0.00 O ATOM 915 CB VAL A 53 70.687 -4.575 -2.910 1.00 0.00 C ATOM 916 CG1 VAL A 53 71.994 -4.318 -3.650 1.00 0.00 C ATOM 917 CG2 VAL A 53 70.824 -4.090 -1.472 1.00 0.00 C ATOM 0 H VAL A 53 69.464 -2.369 -2.151 1.00 0.00 H new ATOM 0 HA VAL A 53 69.682 -3.844 -4.654 1.00 0.00 H new ATOM 0 HB VAL A 53 70.464 -5.642 -2.935 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.798 -4.882 -3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.893 -4.634 -4.688 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.228 -3.254 -3.616 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.624 -4.641 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.059 -3.026 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 53 69.887 -4.256 -0.941 1.00 0.00 H new ATOM 927 N TYR A 54 67.527 -4.725 -4.218 1.00 0.00 N ATOM 928 CA TYR A 54 66.269 -5.327 -4.116 1.00 0.00 C ATOM 929 C TYR A 54 66.444 -6.777 -4.155 1.00 0.00 C ATOM 930 O TYR A 54 66.937 -7.336 -5.145 1.00 0.00 O ATOM 931 CB TYR A 54 65.385 -4.860 -5.253 1.00 0.00 C ATOM 932 CG TYR A 54 65.151 -3.391 -5.187 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.085 -2.493 -5.667 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.019 -2.901 -4.601 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.879 -1.154 -5.554 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.810 -1.573 -4.478 1.00 0.00 C ATOM 937 CZ TYR A 54 64.740 -0.699 -4.952 1.00 0.00 C ATOM 938 OH TYR A 54 64.552 0.635 -4.796 1.00 0.00 O ATOM 0 H TYR A 54 67.842 -4.599 -5.180 1.00 0.00 H new ATOM 0 HA TYR A 54 65.789 -5.048 -3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 54 65.849 -5.114 -6.206 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.430 -5.385 -5.214 1.00 0.00 H new ATOM 0 HD1 TYR A 54 66.987 -2.858 -6.136 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.276 -3.590 -4.228 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.609 -0.456 -5.937 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.910 -1.206 -4.006 1.00 0.00 H new ATOM 0 HH TYR A 54 65.098 1.121 -5.448 1.00 0.00 H new ATOM 948 N ARG A 55 66.085 -7.388 -3.087 1.00 0.00 N ATOM 949 CA ARG A 55 66.169 -8.826 -3.033 1.00 0.00 C ATOM 950 C ARG A 55 64.847 -9.238 -3.582 1.00 0.00 C ATOM 951 O ARG A 55 63.816 -8.750 -3.058 1.00 0.00 O ATOM 952 CB ARG A 55 66.302 -9.357 -1.603 1.00 0.00 C ATOM 953 CG ARG A 55 67.237 -10.589 -1.447 1.00 0.00 C ATOM 954 CD ARG A 55 66.646 -11.837 -2.071 1.00 0.00 C ATOM 955 NE ARG A 55 65.304 -12.146 -1.550 1.00 0.00 N ATOM 956 CZ ARG A 55 64.463 -13.042 -2.088 1.00 0.00 C ATOM 957 NH1 ARG A 55 64.861 -13.797 -3.115 1.00 0.00 N ATOM 958 NH2 ARG A 55 63.233 -13.180 -1.589 1.00 0.00 N ATOM 0 H ARG A 55 65.733 -6.937 -2.243 1.00 0.00 H new ATOM 0 HA ARG A 55 67.040 -9.205 -3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.673 -8.554 -0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.311 -9.623 -1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.200 -10.374 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.426 -10.768 -0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.592 -11.708 -3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.309 -12.682 -1.883 1.00 0.00 H new ATOM 0 HE ARG A 55 64.991 -11.642 -0.720 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.804 -13.692 -3.490 1.00 0.00 H new ATOM 0 HH12 ARG A 55 64.222 -14.479 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 55 62.935 -12.605 -0.801 1.00 0.00 H new ATOM 0 HH22 ARG A 55 62.591 -13.860 -1.996 1.00 0.00 H new ATOM 972 N ASP A 56 64.831 -10.042 -4.633 1.00 0.00 N ATOM 973 CA ASP A 56 63.588 -10.364 -5.364 1.00 0.00 C ATOM 974 C ASP A 56 63.113 -9.112 -6.112 1.00 0.00 C ATOM 975 O ASP A 56 63.360 -8.970 -7.302 1.00 0.00 O ATOM 976 CB ASP A 56 62.481 -10.943 -4.436 1.00 0.00 C ATOM 977 CG ASP A 56 61.142 -11.119 -5.115 1.00 0.00 C ATOM 978 OD1 ASP A 56 60.966 -12.087 -5.871 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.233 -10.305 -4.878 1.00 0.00 O ATOM 0 H ASP A 56 65.664 -10.493 -5.011 1.00 0.00 H new ATOM 0 HA ASP A 56 63.802 -11.154 -6.084 1.00 0.00 H new ATOM 0 HB2 ASP A 56 62.812 -11.908 -4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.358 -10.282 -3.578 1.00 0.00 H new ATOM 984 N GLY A 57 62.500 -8.191 -5.394 1.00 0.00 N ATOM 985 CA GLY A 57 62.116 -6.931 -5.969 1.00 0.00 C ATOM 986 C GLY A 57 61.674 -5.943 -4.917 1.00 0.00 C ATOM 987 O GLY A 57 60.998 -4.955 -5.218 1.00 0.00 O ATOM 0 H GLY A 57 62.260 -8.299 -4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.955 -6.516 -6.527 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.306 -7.089 -6.682 1.00 0.00 H new ATOM 991 N ASN A 58 62.124 -6.170 -3.705 1.00 0.00 N ATOM 992 CA ASN A 58 61.706 -5.389 -2.536 1.00 0.00 C ATOM 993 C ASN A 58 62.921 -4.639 -2.069 1.00 0.00 C ATOM 994 O ASN A 58 64.028 -5.147 -2.232 1.00 0.00 O ATOM 995 CB ASN A 58 61.293 -6.328 -1.413 1.00 0.00 C ATOM 996 CG ASN A 58 60.470 -7.522 -1.841 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.244 -7.488 -1.846 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.156 -8.598 -2.208 1.00 0.00 N ATOM 0 H ASN A 58 62.797 -6.905 -3.488 1.00 0.00 H new ATOM 0 HA ASN A 58 60.875 -4.731 -2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.192 -6.687 -0.913 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.724 -5.760 -0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.663 -9.439 -2.509 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.176 -8.584 -2.189 1.00 0.00 H new ATOM 1005 N PRO A 59 62.772 -3.441 -1.495 1.00 0.00 N ATOM 1006 CA PRO A 59 63.908 -2.612 -1.151 1.00 0.00 C ATOM 1007 C PRO A 59 64.625 -2.911 0.185 1.00 0.00 C ATOM 1008 O PRO A 59 64.093 -2.878 1.418 1.00 0.00 O ATOM 1009 CB PRO A 59 63.371 -1.183 -1.228 1.00 0.00 C ATOM 1010 CG PRO A 59 61.898 -1.324 -1.561 1.00 0.00 C ATOM 1011 CD PRO A 59 61.527 -2.733 -1.201 1.00 0.00 C ATOM 0 HA PRO A 59 64.721 -2.816 -1.848 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.512 -0.659 -0.283 1.00 0.00 H new ATOM 0 HB3 PRO A 59 63.893 -0.608 -1.992 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.300 -0.607 -0.998 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.716 -1.130 -2.618 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.238 -2.827 -0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.693 -3.103 -1.797 1.00 0.00 H new ATOM 1019 N TYR A 60 65.837 -3.157 0.008 1.00 0.00 N ATOM 1020 CA TYR A 60 66.585 -3.438 1.063 1.00 0.00 C ATOM 1021 C TYR A 60 67.867 -2.757 0.906 1.00 0.00 C ATOM 1022 O TYR A 60 68.294 -2.380 -0.194 1.00 0.00 O ATOM 1023 CB TYR A 60 66.756 -4.930 1.283 1.00 0.00 C ATOM 1024 CG TYR A 60 65.541 -5.771 1.169 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.616 -5.788 2.137 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.354 -6.560 0.088 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.502 -6.594 2.057 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.250 -7.363 -0.023 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.325 -7.377 0.983 1.00 0.00 C ATOM 1030 OH TYR A 60 62.209 -8.197 0.912 1.00 0.00 O ATOM 0 H TYR A 60 66.316 -3.162 -0.892 1.00 0.00 H new ATOM 0 HA TYR A 60 66.082 -3.078 1.961 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.490 -5.296 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.179 -5.080 2.276 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.747 -5.154 3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.089 -6.557 -0.703 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.775 -6.595 2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.112 -7.980 -0.898 1.00 0.00 H new ATOM 0 HH TYR A 60 61.467 -7.783 1.401 1.00 0.00 H new ATOM 1040 N ALA A 61 68.407 -2.550 1.965 1.00 0.00 N ATOM 1041 CA ALA A 61 69.612 -1.968 2.119 1.00 0.00 C ATOM 1042 C ALA A 61 70.632 -3.073 2.297 1.00 0.00 C ATOM 1043 O ALA A 61 70.309 -4.265 2.185 1.00 0.00 O ATOM 1044 CB ALA A 61 69.517 -1.161 3.350 1.00 0.00 C ATOM 0 H ALA A 61 67.977 -2.809 2.853 1.00 0.00 H new ATOM 0 HA ALA A 61 69.901 -1.346 1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.468 -0.661 3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.730 -0.415 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.282 -1.810 4.193 1.00 0.00 H new ATOM 1050 N VAL A 62 71.802 -2.703 2.593 1.00 0.00 N ATOM 1051 CA VAL A 62 72.863 -3.612 2.816 1.00 0.00 C ATOM 1052 C VAL A 62 73.325 -3.383 4.244 1.00 0.00 C ATOM 1053 O VAL A 62 73.792 -2.287 4.567 1.00 0.00 O ATOM 1054 CB VAL A 62 73.995 -3.357 1.766 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.252 -4.036 2.094 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.550 -3.711 0.367 1.00 0.00 C ATOM 0 H VAL A 62 72.071 -1.724 2.694 1.00 0.00 H new ATOM 0 HA VAL A 62 72.561 -4.652 2.694 1.00 0.00 H new ATOM 0 HB VAL A 62 74.195 -2.286 1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 62 75.994 -3.818 1.326 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.614 -3.684 3.060 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.083 -5.112 2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.364 -3.520 -0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.278 -4.766 0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.687 -3.103 0.095 1.00 0.00 H new ATOM 1066 N CYS A 63 73.083 -4.381 5.122 1.00 0.00 N ATOM 1067 CA CYS A 63 73.414 -4.256 6.548 1.00 0.00 C ATOM 1068 C CYS A 63 74.923 -4.045 6.791 1.00 0.00 C ATOM 1069 O CYS A 63 75.709 -4.134 5.879 1.00 0.00 O ATOM 1070 CB CYS A 63 72.930 -5.485 7.310 1.00 0.00 C ATOM 1071 SG CYS A 63 74.020 -6.939 7.198 1.00 0.00 S ATOM 0 H CYS A 63 72.662 -5.274 4.865 1.00 0.00 H new ATOM 0 HA CYS A 63 72.901 -3.368 6.917 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.811 -5.219 8.360 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.943 -5.760 6.937 1.00 0.00 H new ATOM 0 HG CYS A 63 75.070 -6.641 6.492 1.00 0.00 H new ATOM 1076 N ASP A 64 75.289 -3.834 8.054 1.00 0.00 N ATOM 1077 CA ASP A 64 76.692 -3.583 8.484 1.00 0.00 C ATOM 1078 C ASP A 64 77.645 -4.656 7.975 1.00 0.00 C ATOM 1079 O ASP A 64 78.700 -4.364 7.402 1.00 0.00 O ATOM 1080 CB ASP A 64 76.779 -3.559 10.015 1.00 0.00 C ATOM 1081 CG ASP A 64 78.201 -3.361 10.532 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.621 -2.198 10.739 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.920 -4.355 10.761 1.00 0.00 O ATOM 0 H ASP A 64 74.624 -3.829 8.827 1.00 0.00 H new ATOM 0 HA ASP A 64 76.984 -2.621 8.063 1.00 0.00 H new ATOM 0 HB2 ASP A 64 76.146 -2.758 10.396 1.00 0.00 H new ATOM 0 HB3 ASP A 64 76.382 -4.494 10.410 1.00 0.00 H new ATOM 1088 N LYS A 65 77.244 -5.887 8.172 1.00 0.00 N ATOM 1089 CA LYS A 65 78.046 -7.037 7.814 1.00 0.00 C ATOM 1090 C LYS A 65 78.232 -7.098 6.317 1.00 0.00 C ATOM 1091 O LYS A 65 79.353 -7.264 5.817 1.00 0.00 O ATOM 1092 CB LYS A 65 77.359 -8.300 8.301 1.00 0.00 C ATOM 1093 CG LYS A 65 77.124 -8.320 9.796 1.00 0.00 C ATOM 1094 CD LYS A 65 76.332 -9.536 10.218 1.00 0.00 C ATOM 1095 CE LYS A 65 77.071 -10.841 9.963 1.00 0.00 C ATOM 1096 NZ LYS A 65 76.266 -12.004 10.380 1.00 0.00 N ATOM 0 H LYS A 65 76.344 -6.124 8.589 1.00 0.00 H new ATOM 0 HA LYS A 65 79.026 -6.951 8.283 1.00 0.00 H new ATOM 0 HB2 LYS A 65 76.402 -8.404 7.789 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.964 -9.163 8.025 1.00 0.00 H new ATOM 0 HG2 LYS A 65 78.082 -8.311 10.316 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.591 -7.417 10.093 1.00 0.00 H new ATOM 0 HD2 LYS A 65 76.096 -9.459 11.279 1.00 0.00 H new ATOM 0 HD3 LYS A 65 75.384 -9.550 9.681 1.00 0.00 H new ATOM 0 HE2 LYS A 65 77.311 -10.924 8.903 1.00 0.00 H new ATOM 0 HE3 LYS A 65 78.017 -10.838 10.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 76.797 -12.879 10.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 76.058 -11.936 11.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 75.375 -12.019 9.844 1.00 0.00 H new