USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 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 34 LYS NZ :NH3+ 167:sc= 0.0102 (180deg=-0.182) USER MOD Set 1.2: A 58 ASN : amide:sc= 0.913 K(o=0.89,f=-0.094) USER MOD Set 1.3: A 60 TYR OH : rot 180:sc= -0.0332 USER MOD Set 2.1: A 30 CYS SG : rot -162:sc= 1.81 USER MOD Set 2.2: A 33 CYS SG : rot 133:sc= 1.87 USER MOD Set 2.3: A 63 CYS SG : rot 6:sc= -1.96! USER MOD Set 2.4: A 65 LYS NZ :NH3+ -153:sc= 1.38 (180deg=0) USER MOD Set 3.1: A 24 HIS : no HD1:sc= -1.26 K(o=-0.28,f=-6.2!) USER MOD Set 3.2: A 43 TYR OH : rot -4:sc= 0.98 USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0283) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-1.8!,f=0) USER MOD Single : A 16 CYS SG : rot 59:sc= 1.2 USER MOD Single : A 17 THR OG1 : rot 76:sc= 0.69 USER MOD Single : A 20 GLN : amide:sc= -0.0654 K(o=-0.065,f=-0.64) USER MOD Single : A 21 THR OG1 : rot 166:sc= 0.00778 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc=-0.000149 USER MOD Single : A 35 GLN :FLIP amide:sc= -3.34 F(o=-4.1!,f=-3.3) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.545 F(o=-1.6,f=-0.55) USER MOD Single : A 51 CYS SG : rot 27:sc= 0.00691 USER MOD Single : A 54 TYR OH : rot -14:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.944 2.742 -6.633 1.00 0.00 N ATOM 157 CA PRO A 9 65.254 3.391 -6.904 1.00 0.00 C ATOM 158 C PRO A 9 66.454 2.680 -6.325 1.00 0.00 C ATOM 159 O PRO A 9 66.353 1.945 -5.376 1.00 0.00 O ATOM 160 CB PRO A 9 65.161 4.709 -6.169 1.00 0.00 C ATOM 161 CG PRO A 9 64.077 4.554 -5.187 1.00 0.00 C ATOM 162 CD PRO A 9 63.246 3.376 -5.541 1.00 0.00 C ATOM 0 HA PRO A 9 65.406 3.427 -7.983 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.103 4.947 -5.675 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.948 5.526 -6.859 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.494 4.430 -4.187 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.461 5.453 -5.166 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.140 2.699 -4.694 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.241 3.676 -5.836 1.00 0.00 H new ATOM 170 N ARG A 10 67.610 2.958 -6.861 1.00 0.00 N ATOM 171 CA ARG A 10 68.820 2.423 -6.293 1.00 0.00 C ATOM 172 C ARG A 10 69.460 3.379 -5.309 1.00 0.00 C ATOM 173 O ARG A 10 70.557 3.121 -4.815 1.00 0.00 O ATOM 174 CB ARG A 10 69.797 2.005 -7.357 1.00 0.00 C ATOM 175 CG ARG A 10 70.044 0.515 -7.367 1.00 0.00 C ATOM 176 CD ARG A 10 68.761 -0.272 -7.559 1.00 0.00 C ATOM 177 NE ARG A 10 68.066 0.123 -8.770 1.00 0.00 N ATOM 178 CZ ARG A 10 66.846 -0.246 -9.119 1.00 0.00 C ATOM 179 NH1 ARG A 10 66.230 -1.218 -8.462 1.00 0.00 N ATOM 180 NH2 ARG A 10 66.273 0.307 -10.169 1.00 0.00 N ATOM 0 H ARG A 10 67.742 3.547 -7.683 1.00 0.00 H new ATOM 0 HA ARG A 10 68.534 1.530 -5.736 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.420 2.313 -8.332 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.742 2.525 -7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 10 70.743 0.269 -8.166 1.00 0.00 H new ATOM 0 HG3 ARG A 10 70.514 0.219 -6.429 1.00 0.00 H new ATOM 0 HD2 ARG A 10 68.990 -1.337 -7.602 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.109 -0.120 -6.699 1.00 0.00 H new ATOM 0 HE ARG A 10 68.564 0.742 -9.410 1.00 0.00 H new ATOM 0 HH11 ARG A 10 66.697 -1.684 -7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 10 65.288 -1.500 -8.734 1.00 0.00 H new ATOM 0 HH21 ARG A 10 66.771 1.016 -10.708 1.00 0.00 H new ATOM 0 HH22 ARG A 10 65.332 0.026 -10.443 1.00 0.00 H new ATOM 194 N LYS A 11 68.794 4.487 -5.011 1.00 0.00 N ATOM 195 CA LYS A 11 69.293 5.372 -4.020 1.00 0.00 C ATOM 196 C LYS A 11 68.347 5.446 -2.872 1.00 0.00 C ATOM 197 O LYS A 11 67.134 5.590 -3.061 1.00 0.00 O ATOM 198 CB LYS A 11 69.540 6.740 -4.557 1.00 0.00 C ATOM 199 CG LYS A 11 70.509 6.748 -5.710 1.00 0.00 C ATOM 200 CD LYS A 11 70.852 8.136 -6.110 1.00 0.00 C ATOM 201 CE LYS A 11 71.970 8.164 -7.151 1.00 0.00 C ATOM 202 NZ LYS A 11 71.628 7.428 -8.397 1.00 0.00 N ATOM 0 H LYS A 11 67.918 4.774 -5.447 1.00 0.00 H new ATOM 0 HA LYS A 11 70.250 4.971 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.594 7.175 -4.880 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.926 7.374 -3.759 1.00 0.00 H new ATOM 0 HG2 LYS A 11 71.416 6.212 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 11 70.074 6.219 -6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 11 69.967 8.628 -6.513 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.159 8.703 -5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 11 72.200 9.200 -7.400 1.00 0.00 H new ATOM 0 HE3 LYS A 11 72.872 7.732 -6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 72.397 7.540 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 71.502 6.419 -8.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 70.746 7.810 -8.795 1.00 0.00 H new ATOM 216 N LEU A 12 68.905 5.371 -1.710 1.00 0.00 N ATOM 217 CA LEU A 12 68.204 5.398 -0.448 1.00 0.00 C ATOM 218 C LEU A 12 67.279 6.626 -0.249 1.00 0.00 C ATOM 219 O LEU A 12 66.095 6.445 0.048 1.00 0.00 O ATOM 220 CB LEU A 12 69.206 5.269 0.698 1.00 0.00 C ATOM 221 CG LEU A 12 68.663 5.511 2.088 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.593 4.524 2.421 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.745 5.397 3.085 1.00 0.00 C ATOM 0 H LEU A 12 69.915 5.284 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 12 67.528 4.543 -0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.635 4.268 0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.021 5.971 0.521 1.00 0.00 H new ATOM 0 HG LEU A 12 68.242 6.516 2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.218 4.719 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.777 4.617 1.705 1.00 0.00 H new ATOM 0 HD13 LEU A 12 68.002 3.515 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.341 5.573 4.082 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.177 4.397 3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.517 6.136 2.870 1.00 0.00 H new ATOM 235 N PRO A 13 67.760 7.887 -0.424 1.00 0.00 N ATOM 236 CA PRO A 13 66.924 9.062 -0.155 1.00 0.00 C ATOM 237 C PRO A 13 65.783 9.160 -1.167 1.00 0.00 C ATOM 238 O PRO A 13 64.661 9.524 -0.836 1.00 0.00 O ATOM 239 CB PRO A 13 67.910 10.227 -0.286 1.00 0.00 C ATOM 240 CG PRO A 13 68.950 9.739 -1.226 1.00 0.00 C ATOM 241 CD PRO A 13 69.106 8.282 -0.923 1.00 0.00 C ATOM 0 HA PRO A 13 66.435 9.037 0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.418 11.121 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.342 10.491 0.680 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.648 9.895 -2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.890 10.273 -1.084 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.388 7.715 -1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.879 8.108 -0.175 1.00 0.00 H new ATOM 249 N GLN A 14 66.085 8.747 -2.380 1.00 0.00 N ATOM 250 CA GLN A 14 65.157 8.740 -3.470 1.00 0.00 C ATOM 251 C GLN A 14 64.072 7.673 -3.218 1.00 0.00 C ATOM 252 O GLN A 14 62.912 7.851 -3.587 1.00 0.00 O ATOM 253 CB GLN A 14 65.938 8.486 -4.764 1.00 0.00 C ATOM 254 CG GLN A 14 65.178 8.783 -6.031 1.00 0.00 C ATOM 255 CD GLN A 14 66.079 8.769 -7.263 1.00 0.00 C ATOM 256 OE1 GLN A 14 66.176 7.656 -7.924 1.00 0.00 O flip ATOM 257 NE2 GLN A 14 66.656 9.793 -7.634 1.00 0.00 N flip ATOM 0 H GLN A 14 67.010 8.399 -2.633 1.00 0.00 H new ATOM 0 HA GLN A 14 64.646 9.699 -3.560 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.844 9.092 -4.750 1.00 0.00 H new ATOM 0 HB3 GLN A 14 66.253 7.443 -4.782 1.00 0.00 H new ATOM 0 HG2 GLN A 14 64.383 8.048 -6.156 1.00 0.00 H new ATOM 0 HG3 GLN A 14 64.699 9.758 -5.945 1.00 0.00 H new ATOM 0 HE21 GLN A 14 66.563 10.654 -7.096 1.00 0.00 H new ATOM 0 HE22 GLN A 14 67.227 9.779 -8.479 1.00 0.00 H new ATOM 266 N LEU A 15 64.462 6.574 -2.572 1.00 0.00 N ATOM 267 CA LEU A 15 63.543 5.539 -2.176 1.00 0.00 C ATOM 268 C LEU A 15 62.634 6.024 -1.092 1.00 0.00 C ATOM 269 O LEU A 15 61.444 5.796 -1.140 1.00 0.00 O ATOM 270 CB LEU A 15 64.302 4.343 -1.678 1.00 0.00 C ATOM 271 CG LEU A 15 63.472 3.206 -1.142 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.491 2.676 -2.185 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.393 2.141 -0.702 1.00 0.00 C ATOM 0 H LEU A 15 65.431 6.388 -2.314 1.00 0.00 H new ATOM 0 HA LEU A 15 62.946 5.264 -3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.917 3.963 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.982 4.671 -0.892 1.00 0.00 H new ATOM 0 HG LEU A 15 62.870 3.561 -0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.912 1.857 -1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.817 3.476 -2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.043 2.316 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.818 1.303 -0.308 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.991 1.805 -1.549 1.00 0.00 H new ATOM 0 HD23 LEU A 15 65.051 2.528 0.076 1.00 0.00 H new ATOM 285 N CYS A 16 63.200 6.695 -0.120 1.00 0.00 N ATOM 286 CA CYS A 16 62.432 7.232 0.996 1.00 0.00 C ATOM 287 C CYS A 16 61.294 8.124 0.475 1.00 0.00 C ATOM 288 O CYS A 16 60.181 8.107 1.002 1.00 0.00 O ATOM 289 CB CYS A 16 63.351 8.019 1.931 1.00 0.00 C ATOM 290 SG CYS A 16 64.705 7.062 2.647 1.00 0.00 S ATOM 0 H CYS A 16 64.200 6.888 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 16 61.992 6.407 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.771 8.860 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.752 8.435 2.741 1.00 0.00 H new ATOM 0 HG CYS A 16 65.447 6.580 1.694 1.00 0.00 H new ATOM 296 N THR A 17 61.579 8.827 -0.605 1.00 0.00 N ATOM 297 CA THR A 17 60.637 9.689 -1.271 1.00 0.00 C ATOM 298 C THR A 17 59.427 8.867 -1.796 1.00 0.00 C ATOM 299 O THR A 17 58.273 9.333 -1.795 1.00 0.00 O ATOM 300 CB THR A 17 61.356 10.389 -2.421 1.00 0.00 C ATOM 301 OG1 THR A 17 62.519 11.069 -1.909 1.00 0.00 O ATOM 302 CG2 THR A 17 60.455 11.372 -3.127 1.00 0.00 C ATOM 0 H THR A 17 62.497 8.810 -1.050 1.00 0.00 H new ATOM 0 HA THR A 17 60.252 10.432 -0.573 1.00 0.00 H new ATOM 0 HB THR A 17 61.653 9.634 -3.149 1.00 0.00 H new ATOM 0 HG1 THR A 17 63.225 10.415 -1.724 1.00 0.00 H new ATOM 0 HG21 THR A 17 61.003 11.850 -3.939 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.590 10.847 -3.533 1.00 0.00 H new ATOM 0 HG23 THR A 17 60.120 12.131 -2.420 1.00 0.00 H new ATOM 310 N GLU A 18 59.705 7.650 -2.220 1.00 0.00 N ATOM 311 CA GLU A 18 58.700 6.710 -2.643 1.00 0.00 C ATOM 312 C GLU A 18 57.835 6.259 -1.501 1.00 0.00 C ATOM 313 O GLU A 18 56.612 6.272 -1.581 1.00 0.00 O ATOM 314 CB GLU A 18 59.325 5.556 -3.365 1.00 0.00 C ATOM 315 CG GLU A 18 59.658 5.935 -4.775 1.00 0.00 C ATOM 316 CD GLU A 18 59.973 4.792 -5.695 1.00 0.00 C ATOM 317 OE1 GLU A 18 59.325 3.734 -5.604 1.00 0.00 O ATOM 318 OE2 GLU A 18 60.836 4.962 -6.568 1.00 0.00 O ATOM 0 H GLU A 18 60.656 7.285 -2.279 1.00 0.00 H new ATOM 0 HA GLU A 18 58.040 7.221 -3.343 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.229 5.241 -2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.643 4.706 -3.363 1.00 0.00 H new ATOM 0 HG2 GLU A 18 58.818 6.492 -5.191 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.513 6.611 -4.759 1.00 0.00 H new ATOM 325 N LEU A 19 58.471 5.885 -0.435 1.00 0.00 N ATOM 326 CA LEU A 19 57.817 5.519 0.790 1.00 0.00 C ATOM 327 C LEU A 19 57.193 6.702 1.521 1.00 0.00 C ATOM 328 O LEU A 19 56.653 6.523 2.629 1.00 0.00 O ATOM 329 CB LEU A 19 58.789 4.802 1.696 1.00 0.00 C ATOM 330 CG LEU A 19 59.193 3.393 1.277 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.169 3.401 0.146 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.733 2.638 2.440 1.00 0.00 C ATOM 0 H LEU A 19 59.488 5.823 -0.388 1.00 0.00 H new ATOM 0 HA LEU A 19 56.995 4.856 0.520 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.692 5.407 1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.352 4.750 2.693 1.00 0.00 H new ATOM 0 HG LEU A 19 58.295 2.889 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.428 2.376 -0.118 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.723 3.896 -0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.069 3.937 0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 19 60.016 1.634 2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.608 3.154 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.971 2.571 3.216 1.00 0.00 H new ATOM 344 N GLN A 20 57.293 7.907 0.920 1.00 0.00 N ATOM 345 CA GLN A 20 56.675 9.131 1.439 1.00 0.00 C ATOM 346 C GLN A 20 57.204 9.466 2.827 1.00 0.00 C ATOM 347 O GLN A 20 56.528 10.105 3.631 1.00 0.00 O ATOM 348 CB GLN A 20 55.161 8.948 1.479 1.00 0.00 C ATOM 349 CG GLN A 20 54.502 8.860 0.110 1.00 0.00 C ATOM 350 CD GLN A 20 54.612 10.143 -0.694 1.00 0.00 C ATOM 351 OE1 GLN A 20 54.687 11.235 -0.141 1.00 0.00 O ATOM 352 NE2 GLN A 20 54.581 10.024 -1.996 1.00 0.00 N ATOM 0 H GLN A 20 57.811 8.051 0.053 1.00 0.00 H new ATOM 0 HA GLN A 20 56.928 9.961 0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.932 8.041 2.038 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.721 9.781 2.028 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.959 8.046 -0.453 1.00 0.00 H new ATOM 0 HG3 GLN A 20 53.449 8.608 0.237 1.00 0.00 H new ATOM 0 HE21 GLN A 20 54.518 9.099 -2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 20 54.620 10.856 -2.585 1.00 0.00 H new ATOM 361 N THR A 21 58.419 9.083 3.080 1.00 0.00 N ATOM 362 CA THR A 21 58.979 9.229 4.376 1.00 0.00 C ATOM 363 C THR A 21 60.482 9.550 4.241 1.00 0.00 C ATOM 364 O THR A 21 60.955 9.829 3.137 1.00 0.00 O ATOM 365 CB THR A 21 58.718 7.919 5.195 1.00 0.00 C ATOM 366 OG1 THR A 21 58.921 8.147 6.588 1.00 0.00 O ATOM 367 CG2 THR A 21 59.616 6.762 4.729 1.00 0.00 C ATOM 0 H THR A 21 59.043 8.662 2.391 1.00 0.00 H new ATOM 0 HA THR A 21 58.513 10.054 4.915 1.00 0.00 H new ATOM 0 HB THR A 21 57.680 7.636 5.020 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.550 7.398 7.100 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.402 5.874 5.323 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.421 6.551 3.678 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.662 7.040 4.855 1.00 0.00 H new ATOM 375 N THR A 22 61.215 9.532 5.325 1.00 0.00 N ATOM 376 CA THR A 22 62.618 9.815 5.258 1.00 0.00 C ATOM 377 C THR A 22 63.407 8.621 5.827 1.00 0.00 C ATOM 378 O THR A 22 62.810 7.654 6.319 1.00 0.00 O ATOM 379 CB THR A 22 62.951 11.083 6.070 1.00 0.00 C ATOM 380 OG1 THR A 22 61.795 11.947 6.101 1.00 0.00 O ATOM 381 CG2 THR A 22 64.076 11.851 5.391 1.00 0.00 C ATOM 0 H THR A 22 60.862 9.325 6.259 1.00 0.00 H new ATOM 0 HA THR A 22 62.895 9.981 4.217 1.00 0.00 H new ATOM 0 HB THR A 22 63.245 10.786 7.077 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.003 12.753 6.618 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.307 12.746 5.969 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.962 11.220 5.330 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.766 12.138 4.386 1.00 0.00 H new ATOM 389 N ILE A 23 64.740 8.719 5.797 1.00 0.00 N ATOM 390 CA ILE A 23 65.667 7.694 6.285 1.00 0.00 C ATOM 391 C ILE A 23 65.405 7.343 7.753 1.00 0.00 C ATOM 392 O ILE A 23 65.658 6.251 8.228 1.00 0.00 O ATOM 393 CB ILE A 23 67.102 8.216 6.223 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.365 8.817 4.867 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.082 7.081 6.500 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.810 9.074 4.564 1.00 0.00 C ATOM 0 H ILE A 23 65.217 9.538 5.421 1.00 0.00 H new ATOM 0 HA ILE A 23 65.521 6.818 5.654 1.00 0.00 H new ATOM 0 HB ILE A 23 67.238 8.986 6.983 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.961 8.150 4.105 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.819 9.757 4.790 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.102 7.462 6.454 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.892 6.671 7.492 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.953 6.298 5.753 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.902 9.507 3.568 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.218 9.767 5.299 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.363 8.135 4.604 1.00 0.00 H new ATOM 408 N HIS A 24 64.850 8.294 8.413 1.00 0.00 N ATOM 409 CA HIS A 24 64.675 8.324 9.837 1.00 0.00 C ATOM 410 C HIS A 24 63.500 7.443 10.234 1.00 0.00 C ATOM 411 O HIS A 24 63.301 7.123 11.416 1.00 0.00 O ATOM 412 CB HIS A 24 64.397 9.804 10.226 1.00 0.00 C ATOM 413 CG HIS A 24 65.279 10.780 9.485 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.498 10.424 8.981 1.00 0.00 N ATOM 415 CD2 HIS A 24 64.991 11.961 8.962 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.902 11.351 8.129 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.022 12.340 8.083 1.00 0.00 N ATOM 0 H HIS A 24 64.480 9.127 7.954 1.00 0.00 H new ATOM 0 HA HIS A 24 65.560 7.949 10.351 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.352 10.038 10.022 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.548 9.927 11.298 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.106 12.541 9.176 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.816 11.308 7.555 1.00 0.00 H new ATOM 0 HE2 HIS A 24 66.080 13.194 7.529 1.00 0.00 H new ATOM 425 N ASP A 25 62.749 7.030 9.238 1.00 0.00 N ATOM 426 CA ASP A 25 61.524 6.282 9.445 1.00 0.00 C ATOM 427 C ASP A 25 61.435 5.052 8.529 1.00 0.00 C ATOM 428 O ASP A 25 60.820 4.046 8.899 1.00 0.00 O ATOM 429 CB ASP A 25 60.358 7.210 9.170 1.00 0.00 C ATOM 430 CG ASP A 25 59.005 6.576 9.413 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.552 6.517 10.567 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.345 6.151 8.430 1.00 0.00 O ATOM 0 H ASP A 25 62.969 7.203 8.257 1.00 0.00 H new ATOM 0 HA ASP A 25 61.505 5.917 10.472 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.453 8.095 9.799 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.410 7.548 8.135 1.00 0.00 H new ATOM 437 N ILE A 26 62.048 5.153 7.345 1.00 0.00 N ATOM 438 CA ILE A 26 62.042 4.094 6.315 1.00 0.00 C ATOM 439 C ILE A 26 62.418 2.721 6.841 1.00 0.00 C ATOM 440 O ILE A 26 63.316 2.572 7.700 1.00 0.00 O ATOM 441 CB ILE A 26 62.974 4.452 5.111 1.00 0.00 C ATOM 442 CG1 ILE A 26 63.012 3.312 4.083 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.383 4.713 5.608 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.683 3.648 2.783 1.00 0.00 C ATOM 0 H ILE A 26 62.572 5.983 7.065 1.00 0.00 H new ATOM 0 HA ILE A 26 61.006 4.044 5.980 1.00 0.00 H new ATOM 0 HB ILE A 26 62.574 5.346 4.632 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.524 2.459 4.528 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.989 2.997 3.875 1.00 0.00 H new ATOM 0 HG21 ILE A 26 65.026 4.962 4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.372 5.544 6.313 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.765 3.821 6.105 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.658 2.779 2.126 1.00 0.00 H new ATOM 0 HD12 ILE A 26 63.160 4.478 2.307 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.719 3.932 2.971 1.00 0.00 H new ATOM 456 N ILE A 27 61.703 1.733 6.368 1.00 0.00 N ATOM 457 CA ILE A 27 62.006 0.398 6.658 1.00 0.00 C ATOM 458 C ILE A 27 62.762 -0.205 5.535 1.00 0.00 C ATOM 459 O ILE A 27 62.222 -0.460 4.465 1.00 0.00 O ATOM 460 CB ILE A 27 60.768 -0.426 7.002 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.000 0.215 8.164 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.153 -1.853 7.318 1.00 0.00 C ATOM 463 CD1 ILE A 27 60.816 0.437 9.419 1.00 0.00 C ATOM 0 H ILE A 27 60.889 1.858 5.766 1.00 0.00 H new ATOM 0 HA ILE A 27 62.631 0.389 7.551 1.00 0.00 H new ATOM 0 HB ILE A 27 60.108 -0.442 6.135 1.00 0.00 H new ATOM 0 HG12 ILE A 27 59.601 1.174 7.832 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.147 -0.417 8.410 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.258 -2.426 7.561 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.645 -2.297 6.453 1.00 0.00 H new ATOM 0 HG23 ILE A 27 61.834 -1.866 8.169 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.189 0.894 10.185 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.193 -0.519 9.782 1.00 0.00 H new ATOM 0 HD13 ILE A 27 61.655 1.096 9.196 1.00 0.00 H new ATOM 475 N LEU A 28 64.014 -0.401 5.781 1.00 0.00 N ATOM 476 CA LEU A 28 64.869 -0.975 4.842 1.00 0.00 C ATOM 477 C LEU A 28 65.515 -2.132 5.455 1.00 0.00 C ATOM 478 O LEU A 28 66.046 -2.010 6.578 1.00 0.00 O ATOM 479 CB LEU A 28 65.908 0.012 4.435 1.00 0.00 C ATOM 480 CG LEU A 28 66.009 0.138 2.957 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.617 0.392 2.427 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.923 1.257 2.599 1.00 0.00 C ATOM 0 H LEU A 28 64.464 -0.156 6.663 1.00 0.00 H new ATOM 0 HA LEU A 28 64.304 -1.278 3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.672 0.985 4.866 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.874 -0.291 4.840 1.00 0.00 H new ATOM 0 HG LEU A 28 66.418 -0.772 2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.653 0.490 1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.968 -0.442 2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.224 1.311 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.989 1.340 1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.536 2.189 3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.914 1.063 3.009 1.00 0.00 H new ATOM 494 N GLU A 29 65.510 -3.266 4.821 1.00 0.00 N ATOM 495 CA GLU A 29 66.171 -4.351 5.557 1.00 0.00 C ATOM 496 C GLU A 29 67.376 -4.866 4.875 1.00 0.00 C ATOM 497 O GLU A 29 67.787 -4.262 3.950 1.00 0.00 O ATOM 498 CB GLU A 29 65.246 -5.424 6.016 1.00 0.00 C ATOM 499 CG GLU A 29 64.350 -5.961 5.030 1.00 0.00 C ATOM 500 CD GLU A 29 63.264 -6.848 5.583 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.196 -6.323 5.997 1.00 0.00 O ATOM 502 OE2 GLU A 29 63.416 -8.081 5.563 1.00 0.00 O ATOM 0 H GLU A 29 65.113 -3.475 3.905 1.00 0.00 H new ATOM 0 HA GLU A 29 66.530 -3.888 6.476 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.844 -6.243 6.416 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.651 -5.032 6.841 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.886 -5.134 4.492 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.930 -6.530 4.303 1.00 0.00 H new ATOM 509 N CYS A 30 68.065 -5.872 5.407 1.00 0.00 N ATOM 510 CA CYS A 30 69.062 -6.464 4.622 1.00 0.00 C ATOM 511 C CYS A 30 68.421 -7.323 3.578 1.00 0.00 C ATOM 512 O CYS A 30 67.528 -8.134 3.847 1.00 0.00 O ATOM 513 CB CYS A 30 70.059 -7.305 5.393 1.00 0.00 C ATOM 514 SG CYS A 30 71.510 -7.753 4.364 1.00 0.00 S ATOM 0 H CYS A 30 67.936 -6.259 6.342 1.00 0.00 H new ATOM 0 HA CYS A 30 69.626 -5.638 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.393 -6.757 6.274 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.571 -8.213 5.749 1.00 0.00 H new ATOM 0 HG CYS A 30 72.133 -8.757 4.906 1.00 0.00 H new ATOM 519 N VAL A 31 68.883 -7.124 2.431 1.00 0.00 N ATOM 520 CA VAL A 31 68.544 -7.876 1.258 1.00 0.00 C ATOM 521 C VAL A 31 68.991 -9.324 1.451 1.00 0.00 C ATOM 522 O VAL A 31 68.292 -10.263 1.129 1.00 0.00 O ATOM 523 CB VAL A 31 69.250 -7.173 0.034 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.586 -6.722 0.397 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.382 -8.022 -1.172 1.00 0.00 C ATOM 0 H VAL A 31 69.559 -6.385 2.241 1.00 0.00 H new ATOM 0 HA VAL A 31 67.470 -7.900 1.072 1.00 0.00 H new ATOM 0 HB VAL A 31 68.593 -6.340 -0.213 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.053 -6.241 -0.462 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.519 -6.010 1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.187 -7.577 0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.878 -7.458 -1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.973 -8.906 -0.932 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.393 -8.328 -1.511 1.00 0.00 H new ATOM 535 N TYR A 32 70.088 -9.459 2.097 1.00 0.00 N ATOM 536 CA TYR A 32 70.740 -10.709 2.275 1.00 0.00 C ATOM 537 C TYR A 32 70.341 -11.379 3.596 1.00 0.00 C ATOM 538 O TYR A 32 70.062 -12.577 3.621 1.00 0.00 O ATOM 539 CB TYR A 32 72.252 -10.491 2.240 1.00 0.00 C ATOM 540 CG TYR A 32 72.673 -9.649 1.062 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.221 -9.953 -0.210 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.490 -8.527 1.229 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.555 -9.189 -1.274 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.845 -7.732 0.154 1.00 0.00 C ATOM 545 CZ TYR A 32 73.369 -8.070 -1.107 1.00 0.00 C ATOM 546 OH TYR A 32 73.696 -7.293 -2.193 1.00 0.00 O ATOM 0 H TYR A 32 70.577 -8.677 2.533 1.00 0.00 H new ATOM 0 HA TYR A 32 70.433 -11.373 1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.570 -10.008 3.164 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.757 -11.456 2.195 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.589 -10.817 -0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.851 -8.276 2.216 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.190 -9.447 -2.257 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.478 -6.868 0.292 1.00 0.00 H new ATOM 0 HH TYR A 32 74.269 -6.552 -1.904 1.00 0.00 H new ATOM 556 N CYS A 33 70.274 -10.601 4.687 1.00 0.00 N ATOM 557 CA CYS A 33 70.062 -11.190 6.013 1.00 0.00 C ATOM 558 C CYS A 33 68.648 -10.991 6.544 1.00 0.00 C ATOM 559 O CYS A 33 68.288 -11.578 7.559 1.00 0.00 O ATOM 560 CB CYS A 33 71.063 -10.631 7.018 1.00 0.00 C ATOM 561 SG CYS A 33 72.791 -10.617 6.441 1.00 0.00 S ATOM 0 H CYS A 33 70.362 -9.585 4.678 1.00 0.00 H new ATOM 0 HA CYS A 33 70.214 -12.262 5.890 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.771 -9.612 7.273 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.005 -11.219 7.934 1.00 0.00 H new ATOM 0 HG CYS A 33 73.320 -9.454 6.683 1.00 0.00 H new ATOM 566 N LYS A 34 67.879 -10.152 5.884 1.00 0.00 N ATOM 567 CA LYS A 34 66.506 -9.859 6.250 1.00 0.00 C ATOM 568 C LYS A 34 66.291 -9.128 7.576 1.00 0.00 C ATOM 569 O LYS A 34 65.141 -8.825 7.926 1.00 0.00 O ATOM 570 CB LYS A 34 65.625 -11.084 6.128 1.00 0.00 C ATOM 571 CG LYS A 34 65.049 -11.304 4.749 1.00 0.00 C ATOM 572 CD LYS A 34 66.055 -11.230 3.621 1.00 0.00 C ATOM 573 CE LYS A 34 65.383 -11.541 2.298 1.00 0.00 C ATOM 574 NZ LYS A 34 64.185 -10.691 2.065 1.00 0.00 N ATOM 0 H LYS A 34 68.196 -9.642 5.059 1.00 0.00 H new ATOM 0 HA LYS A 34 66.196 -9.121 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.204 -11.963 6.411 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.805 -11.000 6.842 1.00 0.00 H new ATOM 0 HG2 LYS A 34 64.567 -12.281 4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 34 64.271 -10.561 4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 34 66.500 -10.236 3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 34 66.866 -11.936 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.095 -11.393 1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 34 65.091 -12.591 2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 63.887 -10.775 1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 63.411 -11.004 2.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 64.417 -9.699 2.274 1.00 0.00 H new ATOM 588 N GLN A 35 67.331 -8.834 8.326 1.00 0.00 N ATOM 589 CA GLN A 35 67.132 -8.091 9.471 1.00 0.00 C ATOM 590 C GLN A 35 67.149 -6.621 9.091 1.00 0.00 C ATOM 591 O GLN A 35 67.960 -6.199 8.240 1.00 0.00 O ATOM 592 CB GLN A 35 68.124 -8.450 10.584 1.00 0.00 C ATOM 593 CG GLN A 35 69.482 -7.785 10.549 1.00 0.00 C ATOM 594 CD GLN A 35 70.366 -8.301 9.514 1.00 0.00 C ATOM 595 OE1 GLN A 35 70.272 -7.723 8.387 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 71.131 -9.226 9.739 1.00 0.00 N flip ATOM 0 H GLN A 35 68.295 -9.110 8.137 1.00 0.00 H new ATOM 0 HA GLN A 35 66.159 -8.328 9.901 1.00 0.00 H new ATOM 0 HB2 GLN A 35 67.658 -8.212 11.540 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.277 -9.529 10.563 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.347 -6.714 10.397 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.962 -7.911 11.519 1.00 0.00 H new ATOM 0 HE21 GLN A 35 71.160 -9.649 10.666 1.00 0.00 H new ATOM 0 HE22 GLN A 35 71.741 -9.575 8.999 1.00 0.00 H new ATOM 605 N GLN A 36 66.200 -5.891 9.610 1.00 0.00 N ATOM 606 CA GLN A 36 66.057 -4.508 9.381 1.00 0.00 C ATOM 607 C GLN A 36 67.312 -3.793 9.772 1.00 0.00 C ATOM 608 O GLN A 36 67.918 -4.103 10.814 1.00 0.00 O ATOM 609 CB GLN A 36 64.931 -4.001 10.222 1.00 0.00 C ATOM 610 CG GLN A 36 64.300 -2.789 9.659 1.00 0.00 C ATOM 611 CD GLN A 36 63.209 -2.252 10.546 1.00 0.00 C ATOM 612 OE1 GLN A 36 62.033 -2.767 10.383 1.00 0.00 O flip ATOM 613 NE2 GLN A 36 63.435 -1.402 11.408 1.00 0.00 N flip ATOM 0 H GLN A 36 65.484 -6.274 10.227 1.00 0.00 H new ATOM 0 HA GLN A 36 65.857 -4.332 8.324 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.179 -4.783 10.325 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.301 -3.781 11.223 1.00 0.00 H new ATOM 0 HG2 GLN A 36 65.059 -2.020 9.514 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.887 -3.019 8.677 1.00 0.00 H new ATOM 0 HE21 GLN A 36 64.374 -1.016 11.510 1.00 0.00 H new ATOM 0 HE22 GLN A 36 62.683 -1.084 12.020 1.00 0.00 H new ATOM 622 N LEU A 37 67.729 -2.884 8.950 1.00 0.00 N ATOM 623 CA LEU A 37 68.885 -2.120 9.252 1.00 0.00 C ATOM 624 C LEU A 37 68.706 -1.218 10.409 1.00 0.00 C ATOM 625 O LEU A 37 67.672 -0.588 10.595 1.00 0.00 O ATOM 626 CB LEU A 37 69.418 -1.352 8.075 1.00 0.00 C ATOM 627 CG LEU A 37 70.522 -2.026 7.291 1.00 0.00 C ATOM 628 CD1 LEU A 37 70.011 -3.217 6.510 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.249 -1.027 6.421 1.00 0.00 C ATOM 0 H LEU A 37 67.281 -2.656 8.063 1.00 0.00 H new ATOM 0 HA LEU A 37 69.631 -2.867 9.525 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.591 -1.145 7.396 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.787 -0.390 8.430 1.00 0.00 H new ATOM 0 HG LEU A 37 71.248 -2.422 8.001 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.835 -3.673 5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.585 -3.948 7.198 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.244 -2.890 5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 37 72.039 -1.534 5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.546 -0.575 5.721 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.687 -0.250 7.047 1.00 0.00 H new ATOM 641 N LEU A 38 69.719 -1.221 11.193 1.00 0.00 N ATOM 642 CA LEU A 38 69.899 -0.369 12.286 1.00 0.00 C ATOM 643 C LEU A 38 70.005 1.023 11.727 1.00 0.00 C ATOM 644 O LEU A 38 70.693 1.208 10.735 1.00 0.00 O ATOM 645 CB LEU A 38 71.171 -0.772 12.955 1.00 0.00 C ATOM 646 CG LEU A 38 71.073 -1.293 14.380 1.00 0.00 C ATOM 647 CD1 LEU A 38 72.429 -1.791 14.838 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.572 -0.204 15.308 1.00 0.00 C ATOM 0 H LEU A 38 70.496 -1.871 11.070 1.00 0.00 H new ATOM 0 HA LEU A 38 69.085 -0.416 13.009 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.644 -1.542 12.346 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.840 0.089 12.955 1.00 0.00 H new ATOM 0 HG LEU A 38 70.363 -2.120 14.406 1.00 0.00 H new ATOM 0 HD11 LEU A 38 72.354 -2.163 15.860 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.762 -2.596 14.182 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.148 -0.973 14.802 1.00 0.00 H new ATOM 0 HD21 LEU A 38 70.507 -0.593 16.324 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.262 0.639 15.285 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.585 0.126 14.983 1.00 0.00 H new ATOM 660 N ARG A 39 69.295 1.983 12.312 1.00 0.00 N ATOM 661 CA ARG A 39 69.179 3.343 11.740 1.00 0.00 C ATOM 662 C ARG A 39 70.520 3.965 11.336 1.00 0.00 C ATOM 663 O ARG A 39 70.571 4.715 10.377 1.00 0.00 O ATOM 664 CB ARG A 39 68.433 4.324 12.674 1.00 0.00 C ATOM 665 CG ARG A 39 69.244 4.892 13.858 1.00 0.00 C ATOM 666 CD ARG A 39 69.517 3.854 14.958 1.00 0.00 C ATOM 667 NE ARG A 39 68.271 3.302 15.538 1.00 0.00 N ATOM 668 CZ ARG A 39 68.191 2.565 16.670 1.00 0.00 C ATOM 669 NH1 ARG A 39 69.264 2.351 17.405 1.00 0.00 N ATOM 670 NH2 ARG A 39 67.028 2.067 17.059 1.00 0.00 N ATOM 0 H ARG A 39 68.785 1.855 13.186 1.00 0.00 H new ATOM 0 HA ARG A 39 68.592 3.192 10.834 1.00 0.00 H new ATOM 0 HB2 ARG A 39 68.072 5.160 12.074 1.00 0.00 H new ATOM 0 HB3 ARG A 39 67.555 3.816 13.073 1.00 0.00 H new ATOM 0 HG2 ARG A 39 70.194 5.278 13.488 1.00 0.00 H new ATOM 0 HG3 ARG A 39 68.704 5.735 14.289 1.00 0.00 H new ATOM 0 HD2 ARG A 39 70.114 3.040 14.545 1.00 0.00 H new ATOM 0 HD3 ARG A 39 70.109 4.314 15.749 1.00 0.00 H new ATOM 0 HE ARG A 39 67.400 3.493 15.043 1.00 0.00 H new ATOM 0 HH11 ARG A 39 70.162 2.742 17.122 1.00 0.00 H new ATOM 0 HH12 ARG A 39 69.196 1.794 18.257 1.00 0.00 H new ATOM 0 HH21 ARG A 39 66.189 2.238 16.505 1.00 0.00 H new ATOM 0 HH22 ARG A 39 66.971 1.512 17.913 1.00 0.00 H new ATOM 684 N ARG A 40 71.607 3.589 12.006 1.00 0.00 N ATOM 685 CA ARG A 40 72.882 4.169 11.725 1.00 0.00 C ATOM 686 C ARG A 40 73.392 3.630 10.419 1.00 0.00 C ATOM 687 O ARG A 40 73.861 4.372 9.576 1.00 0.00 O ATOM 688 CB ARG A 40 73.852 3.864 12.839 1.00 0.00 C ATOM 689 CG ARG A 40 73.533 4.538 14.152 1.00 0.00 C ATOM 690 CD ARG A 40 74.626 4.266 15.170 1.00 0.00 C ATOM 691 NE ARG A 40 74.439 4.998 16.427 1.00 0.00 N ATOM 692 CZ ARG A 40 75.082 4.713 17.575 1.00 0.00 C ATOM 693 NH1 ARG A 40 75.850 3.616 17.664 1.00 0.00 N ATOM 694 NH2 ARG A 40 74.929 5.505 18.634 1.00 0.00 N ATOM 0 H ARG A 40 71.612 2.884 12.744 1.00 0.00 H new ATOM 0 HA ARG A 40 72.781 5.252 11.651 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.877 2.786 12.996 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.852 4.164 12.525 1.00 0.00 H new ATOM 0 HG2 ARG A 40 73.429 5.612 14.000 1.00 0.00 H new ATOM 0 HG3 ARG A 40 72.577 4.176 14.531 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.659 3.197 15.381 1.00 0.00 H new ATOM 0 HD3 ARG A 40 75.590 4.536 14.739 1.00 0.00 H new ATOM 0 HE ARG A 40 73.778 5.775 16.432 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.948 2.995 16.860 1.00 0.00 H new ATOM 0 HH12 ARG A 40 76.336 3.403 18.535 1.00 0.00 H new ATOM 0 HH21 ARG A 40 74.326 6.325 18.574 1.00 0.00 H new ATOM 0 HH22 ARG A 40 75.415 5.291 19.505 1.00 0.00 H new ATOM 708 N GLU A 41 73.231 2.352 10.264 1.00 0.00 N ATOM 709 CA GLU A 41 73.605 1.607 9.076 1.00 0.00 C ATOM 710 C GLU A 41 72.799 2.132 7.897 1.00 0.00 C ATOM 711 O GLU A 41 73.295 2.241 6.775 1.00 0.00 O ATOM 712 CB GLU A 41 73.258 0.136 9.323 1.00 0.00 C ATOM 713 CG GLU A 41 74.071 -0.611 10.404 1.00 0.00 C ATOM 714 CD GLU A 41 74.507 0.187 11.616 1.00 0.00 C ATOM 715 OE1 GLU A 41 73.653 0.681 12.362 1.00 0.00 O ATOM 716 OE2 GLU A 41 75.721 0.314 11.853 1.00 0.00 O ATOM 0 H GLU A 41 72.818 1.763 10.987 1.00 0.00 H new ATOM 0 HA GLU A 41 74.668 1.714 8.861 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.204 0.079 9.594 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.375 -0.401 8.382 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.476 -1.455 10.752 1.00 0.00 H new ATOM 0 HG3 GLU A 41 74.963 -1.023 9.932 1.00 0.00 H new ATOM 723 N VAL A 42 71.542 2.457 8.171 1.00 0.00 N ATOM 724 CA VAL A 42 70.675 3.047 7.160 1.00 0.00 C ATOM 725 C VAL A 42 71.239 4.431 6.789 1.00 0.00 C ATOM 726 O VAL A 42 71.338 4.770 5.623 1.00 0.00 O ATOM 727 CB VAL A 42 69.192 3.208 7.623 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.289 3.402 6.423 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.713 2.015 8.408 1.00 0.00 C ATOM 0 H VAL A 42 71.102 2.323 9.081 1.00 0.00 H new ATOM 0 HA VAL A 42 70.661 2.368 6.307 1.00 0.00 H new ATOM 0 HB VAL A 42 69.152 4.083 8.271 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.258 3.513 6.758 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.593 4.297 5.880 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.366 2.536 5.766 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.677 2.170 8.710 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.781 1.121 7.788 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.334 1.890 9.295 1.00 0.00 H new ATOM 739 N TYR A 43 71.625 5.226 7.800 1.00 0.00 N ATOM 740 CA TYR A 43 72.273 6.515 7.554 1.00 0.00 C ATOM 741 C TYR A 43 73.529 6.380 6.722 1.00 0.00 C ATOM 742 O TYR A 43 73.724 7.159 5.805 1.00 0.00 O ATOM 743 CB TYR A 43 72.569 7.289 8.853 1.00 0.00 C ATOM 744 CG TYR A 43 71.337 7.775 9.522 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.362 8.401 8.797 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.133 7.584 10.872 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.213 8.821 9.378 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.972 8.010 11.474 1.00 0.00 C ATOM 749 CZ TYR A 43 69.011 8.629 10.710 1.00 0.00 C ATOM 750 OH TYR A 43 67.836 9.062 11.275 1.00 0.00 O ATOM 0 H TYR A 43 71.499 4.997 8.786 1.00 0.00 H new ATOM 0 HA TYR A 43 71.552 7.097 6.980 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.120 6.644 9.538 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.214 8.138 8.627 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.511 8.564 7.740 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.893 7.095 11.463 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.455 9.309 8.783 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.817 7.860 12.532 1.00 0.00 H new ATOM 0 HH TYR A 43 67.302 9.531 10.600 1.00 0.00 H new ATOM 760 N ASP A 44 74.345 5.368 7.014 1.00 0.00 N ATOM 761 CA ASP A 44 75.595 5.102 6.298 1.00 0.00 C ATOM 762 C ASP A 44 75.376 5.033 4.836 1.00 0.00 C ATOM 763 O ASP A 44 76.146 5.576 4.053 1.00 0.00 O ATOM 764 CB ASP A 44 76.207 3.767 6.721 1.00 0.00 C ATOM 765 CG ASP A 44 76.915 3.786 8.062 1.00 0.00 C ATOM 766 OD1 ASP A 44 78.030 4.366 8.151 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.432 3.193 9.030 1.00 0.00 O ATOM 0 H ASP A 44 74.156 4.701 7.763 1.00 0.00 H new ATOM 0 HA ASP A 44 76.265 5.925 6.546 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.418 3.016 6.754 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.916 3.450 5.956 1.00 0.00 H new ATOM 772 N PHE A 45 74.319 4.397 4.493 1.00 0.00 N ATOM 773 CA PHE A 45 73.966 4.126 3.155 1.00 0.00 C ATOM 774 C PHE A 45 73.855 5.427 2.317 1.00 0.00 C ATOM 775 O PHE A 45 74.442 5.523 1.236 1.00 0.00 O ATOM 776 CB PHE A 45 72.669 3.382 3.169 1.00 0.00 C ATOM 777 CG PHE A 45 72.565 2.383 2.121 1.00 0.00 C ATOM 778 CD1 PHE A 45 73.043 1.088 2.320 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.986 2.712 0.933 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.914 0.165 1.314 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.861 1.797 -0.051 1.00 0.00 C ATOM 782 CZ PHE A 45 72.314 0.524 0.130 1.00 0.00 C ATOM 0 H PHE A 45 73.647 4.036 5.170 1.00 0.00 H new ATOM 0 HA PHE A 45 74.743 3.524 2.683 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.548 2.896 4.137 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.850 4.093 3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.509 0.815 3.255 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.623 3.717 0.777 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.283 -0.841 1.451 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.400 2.075 -0.987 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.201 -0.205 -0.659 1.00 0.00 H new ATOM 792 N ALA A 46 73.114 6.414 2.826 1.00 0.00 N ATOM 793 CA ALA A 46 72.966 7.704 2.130 1.00 0.00 C ATOM 794 C ALA A 46 74.097 8.666 2.472 1.00 0.00 C ATOM 795 O ALA A 46 74.382 9.592 1.714 1.00 0.00 O ATOM 796 CB ALA A 46 71.623 8.362 2.421 1.00 0.00 C ATOM 0 H ALA A 46 72.609 6.351 3.710 1.00 0.00 H new ATOM 0 HA ALA A 46 73.012 7.479 1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.559 9.310 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.817 7.705 2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.531 8.542 3.492 1.00 0.00 H new ATOM 802 N ARG A 47 74.748 8.457 3.623 1.00 0.00 N ATOM 803 CA ARG A 47 75.829 9.343 4.059 1.00 0.00 C ATOM 804 C ARG A 47 77.093 9.071 3.280 1.00 0.00 C ATOM 805 O ARG A 47 78.045 9.844 3.297 1.00 0.00 O ATOM 806 CB ARG A 47 76.028 9.258 5.578 1.00 0.00 C ATOM 807 CG ARG A 47 75.209 10.284 6.382 1.00 0.00 C ATOM 808 CD ARG A 47 73.724 10.288 6.003 1.00 0.00 C ATOM 809 NE ARG A 47 72.931 11.191 6.849 1.00 0.00 N ATOM 810 CZ ARG A 47 71.770 11.770 6.504 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.334 11.741 5.245 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.076 12.436 7.407 1.00 0.00 N ATOM 0 H ARG A 47 74.546 7.689 4.263 1.00 0.00 H new ATOM 0 HA ARG A 47 75.549 10.374 3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.761 8.255 5.912 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.085 9.398 5.803 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.307 10.067 7.446 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.623 11.279 6.220 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.619 10.587 4.960 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.328 9.276 6.086 1.00 0.00 H new ATOM 0 HE ARG A 47 73.295 11.396 7.780 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.885 11.273 4.525 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.449 12.186 5.001 1.00 0.00 H new ATOM 0 HH21 ARG A 47 71.422 12.510 8.364 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.193 12.877 7.148 1.00 0.00 H new ATOM 826 N ARG A 48 77.081 7.963 2.618 1.00 0.00 N ATOM 827 CA ARG A 48 78.077 7.576 1.686 1.00 0.00 C ATOM 828 C ARG A 48 77.376 7.468 0.336 1.00 0.00 C ATOM 829 O ARG A 48 76.371 8.138 0.114 1.00 0.00 O ATOM 830 CB ARG A 48 78.596 6.242 2.099 1.00 0.00 C ATOM 831 CG ARG A 48 79.274 6.216 3.442 1.00 0.00 C ATOM 832 CD ARG A 48 79.487 4.792 3.850 1.00 0.00 C ATOM 833 NE ARG A 48 80.271 4.655 5.069 1.00 0.00 N ATOM 834 CZ ARG A 48 80.692 3.497 5.568 1.00 0.00 C ATOM 835 NH1 ARG A 48 80.399 2.364 4.944 1.00 0.00 N ATOM 836 NH2 ARG A 48 81.422 3.469 6.679 1.00 0.00 N ATOM 0 H ARG A 48 76.338 7.271 2.720 1.00 0.00 H new ATOM 0 HA ARG A 48 78.906 8.282 1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.767 5.534 2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.301 5.893 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.228 6.741 3.393 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.664 6.733 4.182 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.518 4.313 3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.989 4.260 3.041 1.00 0.00 H new ATOM 0 HE ARG A 48 80.514 5.506 5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.852 2.383 4.083 1.00 0.00 H new ATOM 0 HH12 ARG A 48 80.721 1.474 5.325 1.00 0.00 H new ATOM 0 HH21 ARG A 48 81.662 4.339 7.154 1.00 0.00 H new ATOM 0 HH22 ARG A 48 81.742 2.577 7.057 1.00 0.00 H new ATOM 850 N ASP A 49 77.864 6.642 -0.545 1.00 0.00 N ATOM 851 CA ASP A 49 77.232 6.481 -1.837 1.00 0.00 C ATOM 852 C ASP A 49 77.154 5.026 -2.194 1.00 0.00 C ATOM 853 O ASP A 49 78.059 4.473 -2.816 1.00 0.00 O ATOM 854 CB ASP A 49 77.935 7.301 -2.934 1.00 0.00 C ATOM 855 CG ASP A 49 77.357 7.083 -4.328 1.00 0.00 C ATOM 856 OD1 ASP A 49 76.121 7.197 -4.510 1.00 0.00 O ATOM 857 OD2 ASP A 49 78.146 6.859 -5.277 1.00 0.00 O ATOM 0 H ASP A 49 78.695 6.068 -0.400 1.00 0.00 H new ATOM 0 HA ASP A 49 76.218 6.874 -1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 49 77.867 8.360 -2.684 1.00 0.00 H new ATOM 0 HB3 ASP A 49 78.994 7.044 -2.945 1.00 0.00 H new ATOM 862 N LEU A 50 76.175 4.372 -1.630 1.00 0.00 N ATOM 863 CA LEU A 50 75.891 3.007 -1.934 1.00 0.00 C ATOM 864 C LEU A 50 74.641 2.907 -2.776 1.00 0.00 C ATOM 865 O LEU A 50 73.895 3.880 -2.907 1.00 0.00 O ATOM 866 CB LEU A 50 75.719 2.178 -0.663 1.00 0.00 C ATOM 867 CG LEU A 50 76.941 2.071 0.244 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.203 3.340 1.006 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.831 0.908 1.163 1.00 0.00 C ATOM 0 H LEU A 50 75.548 4.783 -0.938 1.00 0.00 H new ATOM 0 HA LEU A 50 76.739 2.609 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.900 2.605 -0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.416 1.171 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 50 77.800 1.909 -0.407 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.083 3.211 1.636 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.376 4.156 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.341 3.574 1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.717 0.859 1.796 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.945 1.020 1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.750 -0.010 0.580 1.00 0.00 H new ATOM 881 N CYS A 51 74.403 1.761 -3.336 1.00 0.00 N ATOM 882 CA CYS A 51 73.232 1.549 -4.138 1.00 0.00 C ATOM 883 C CYS A 51 72.368 0.516 -3.467 1.00 0.00 C ATOM 884 O CYS A 51 72.886 -0.410 -2.833 1.00 0.00 O ATOM 885 CB CYS A 51 73.625 1.107 -5.551 1.00 0.00 C ATOM 886 SG CYS A 51 74.627 -0.394 -5.596 1.00 0.00 S ATOM 0 H CYS A 51 75.012 0.947 -3.252 1.00 0.00 H new ATOM 0 HA CYS A 51 72.672 2.479 -4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.719 0.945 -6.135 1.00 0.00 H new ATOM 0 HB3 CYS A 51 74.176 1.914 -6.034 1.00 0.00 H new ATOM 0 HG CYS A 51 74.374 -1.116 -4.545 1.00 0.00 H new ATOM 892 N ILE A 52 71.083 0.663 -3.603 1.00 0.00 N ATOM 893 CA ILE A 52 70.154 -0.223 -2.968 1.00 0.00 C ATOM 894 C ILE A 52 69.996 -1.499 -3.696 1.00 0.00 C ATOM 895 O ILE A 52 69.954 -1.575 -4.932 1.00 0.00 O ATOM 896 CB ILE A 52 68.799 0.453 -2.659 1.00 0.00 C ATOM 897 CG1 ILE A 52 69.051 1.355 -1.512 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.675 -0.543 -2.327 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.863 1.860 -0.860 1.00 0.00 C ATOM 0 H ILE A 52 70.650 1.401 -4.158 1.00 0.00 H new ATOM 0 HA ILE A 52 70.593 -0.475 -2.003 1.00 0.00 H new ATOM 0 HB ILE A 52 68.446 0.985 -3.542 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.653 0.823 -0.776 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.645 2.201 -1.858 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.754 0.003 -2.121 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.519 -1.211 -3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.954 -1.127 -1.450 1.00 0.00 H new ATOM 0 HD11 ILE A 52 68.150 2.510 -0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.267 2.425 -1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.275 1.026 -0.478 1.00 0.00 H new ATOM 911 N VAL A 53 69.921 -2.478 -2.918 1.00 0.00 N ATOM 912 CA VAL A 53 69.895 -3.795 -3.320 1.00 0.00 C ATOM 913 C VAL A 53 68.539 -4.391 -3.079 1.00 0.00 C ATOM 914 O VAL A 53 68.052 -4.504 -1.956 1.00 0.00 O ATOM 915 CB VAL A 53 70.999 -4.565 -2.599 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.327 -4.327 -3.310 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.107 -4.043 -1.170 1.00 0.00 C ATOM 0 H VAL A 53 69.872 -2.369 -1.905 1.00 0.00 H new ATOM 0 HA VAL A 53 70.082 -3.859 -4.392 1.00 0.00 H new ATOM 0 HB VAL A 53 70.767 -5.630 -2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 53 73.117 -4.875 -2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.255 -4.673 -4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.559 -3.262 -3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.892 -4.585 -0.643 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.349 -2.980 -1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.157 -4.190 -0.656 1.00 0.00 H new ATOM 927 N TYR A 54 67.912 -4.689 -4.138 1.00 0.00 N ATOM 928 CA TYR A 54 66.662 -5.313 -4.125 1.00 0.00 C ATOM 929 C TYR A 54 66.852 -6.764 -4.235 1.00 0.00 C ATOM 930 O TYR A 54 67.483 -7.272 -5.184 1.00 0.00 O ATOM 931 CB TYR A 54 65.798 -4.780 -5.259 1.00 0.00 C ATOM 932 CG TYR A 54 65.450 -3.335 -5.067 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.371 -2.323 -5.305 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.214 -2.976 -4.607 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.035 -1.013 -5.073 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.908 -1.690 -4.376 1.00 0.00 C ATOM 937 CZ TYR A 54 64.804 -0.720 -4.605 1.00 0.00 C ATOM 938 OH TYR A 54 64.478 0.559 -4.297 1.00 0.00 O ATOM 0 H TYR A 54 68.269 -4.498 -5.074 1.00 0.00 H new ATOM 0 HA TYR A 54 66.147 -5.096 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.325 -4.904 -6.205 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.883 -5.368 -5.325 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.356 -2.568 -5.674 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.472 -3.740 -4.427 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.748 -0.225 -5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.928 -1.434 -4.001 1.00 0.00 H new ATOM 0 HH TYR A 54 65.292 1.103 -4.254 1.00 0.00 H new ATOM 948 N ARG A 55 66.382 -7.437 -3.251 1.00 0.00 N ATOM 949 CA ARG A 55 66.451 -8.876 -3.283 1.00 0.00 C ATOM 950 C ARG A 55 65.142 -9.271 -3.939 1.00 0.00 C ATOM 951 O ARG A 55 64.073 -8.954 -3.379 1.00 0.00 O ATOM 952 CB ARG A 55 66.536 -9.493 -1.876 1.00 0.00 C ATOM 953 CG ARG A 55 67.583 -10.645 -1.702 1.00 0.00 C ATOM 954 CD ARG A 55 67.221 -11.884 -2.495 1.00 0.00 C ATOM 955 NE ARG A 55 68.102 -13.012 -2.188 1.00 0.00 N ATOM 956 CZ ARG A 55 68.240 -14.118 -2.937 1.00 0.00 C ATOM 957 NH1 ARG A 55 67.687 -14.184 -4.152 1.00 0.00 N ATOM 958 NH2 ARG A 55 68.970 -15.134 -2.485 1.00 0.00 N ATOM 0 H ARG A 55 65.949 -7.036 -2.419 1.00 0.00 H new ATOM 0 HA ARG A 55 67.340 -9.226 -3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.773 -8.701 -1.166 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.552 -9.878 -1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.564 -10.290 -2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.661 -10.904 -0.646 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.189 -12.162 -2.281 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.277 -11.661 -3.560 1.00 0.00 H new ATOM 0 HE ARG A 55 68.657 -12.953 -1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 55 67.157 -13.392 -4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 55 67.795 -15.027 -4.716 1.00 0.00 H new ATOM 0 HH21 ARG A 55 69.422 -15.071 -1.573 1.00 0.00 H new ATOM 0 HH22 ARG A 55 69.078 -15.976 -3.051 1.00 0.00 H new ATOM 972 N ASP A 56 65.206 -9.860 -5.131 1.00 0.00 N ATOM 973 CA ASP A 56 64.020 -10.170 -5.982 1.00 0.00 C ATOM 974 C ASP A 56 63.408 -8.890 -6.536 1.00 0.00 C ATOM 975 O ASP A 56 63.490 -8.620 -7.732 1.00 0.00 O ATOM 976 CB ASP A 56 62.956 -11.018 -5.261 1.00 0.00 C ATOM 977 CG ASP A 56 61.729 -11.299 -6.121 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.830 -12.074 -7.100 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.640 -10.766 -5.818 1.00 0.00 O ATOM 0 H ASP A 56 66.089 -10.146 -5.555 1.00 0.00 H new ATOM 0 HA ASP A 56 64.385 -10.779 -6.809 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.401 -11.964 -4.954 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.645 -10.503 -4.352 1.00 0.00 H new ATOM 984 N GLY A 57 62.827 -8.102 -5.668 1.00 0.00 N ATOM 985 CA GLY A 57 62.283 -6.837 -6.062 1.00 0.00 C ATOM 986 C GLY A 57 61.785 -6.049 -4.889 1.00 0.00 C ATOM 987 O GLY A 57 60.863 -5.252 -5.003 1.00 0.00 O ATOM 0 H GLY A 57 62.720 -8.320 -4.677 1.00 0.00 H new ATOM 0 HA2 GLY A 57 63.046 -6.262 -6.587 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.465 -6.997 -6.764 1.00 0.00 H new ATOM 991 N ASN A 58 62.408 -6.252 -3.761 1.00 0.00 N ATOM 992 CA ASN A 58 62.000 -5.578 -2.542 1.00 0.00 C ATOM 993 C ASN A 58 63.195 -4.789 -2.082 1.00 0.00 C ATOM 994 O ASN A 58 64.324 -5.239 -2.295 1.00 0.00 O ATOM 995 CB ASN A 58 61.660 -6.577 -1.456 1.00 0.00 C ATOM 996 CG ASN A 58 60.816 -7.744 -1.886 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.605 -7.717 -1.794 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.465 -8.773 -2.371 1.00 0.00 N ATOM 0 H ASN A 58 63.204 -6.880 -3.652 1.00 0.00 H new ATOM 0 HA ASN A 58 61.122 -4.960 -2.731 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.590 -6.960 -1.036 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.140 -6.052 -0.654 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.952 -9.595 -2.690 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.483 -8.752 -2.430 1.00 0.00 H new ATOM 1005 N PRO A 59 63.010 -3.622 -1.478 1.00 0.00 N ATOM 1006 CA PRO A 59 64.109 -2.739 -1.148 1.00 0.00 C ATOM 1007 C PRO A 59 64.843 -3.000 0.192 1.00 0.00 C ATOM 1008 O PRO A 59 64.303 -2.989 1.425 1.00 0.00 O ATOM 1009 CB PRO A 59 63.484 -1.347 -1.222 1.00 0.00 C ATOM 1010 CG PRO A 59 62.021 -1.587 -1.554 1.00 0.00 C ATOM 1011 CD PRO A 59 61.744 -2.993 -1.156 1.00 0.00 C ATOM 0 HA PRO A 59 64.932 -2.897 -1.845 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.592 -0.816 -0.276 1.00 0.00 H new ATOM 0 HB3 PRO A 59 63.967 -0.738 -1.986 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.378 -0.893 -1.013 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.831 -1.436 -2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.496 -3.082 -0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.914 -3.425 -1.715 1.00 0.00 H new ATOM 1019 N TYR A 60 66.077 -3.189 0.029 1.00 0.00 N ATOM 1020 CA TYR A 60 66.799 -3.473 1.101 1.00 0.00 C ATOM 1021 C TYR A 60 68.076 -2.772 1.006 1.00 0.00 C ATOM 1022 O TYR A 60 68.552 -2.401 -0.068 1.00 0.00 O ATOM 1023 CB TYR A 60 66.996 -4.958 1.302 1.00 0.00 C ATOM 1024 CG TYR A 60 65.823 -5.872 1.106 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.912 -6.012 2.077 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.677 -6.623 -0.034 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.853 -6.882 1.957 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.630 -7.512 -0.165 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.727 -7.629 0.842 1.00 0.00 C ATOM 1030 OH TYR A 60 62.709 -8.539 0.742 1.00 0.00 O ATOM 0 H TYR A 60 66.580 -3.144 -0.857 1.00 0.00 H new ATOM 0 HA TYR A 60 66.254 -3.132 1.981 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.785 -5.282 0.623 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.367 -5.108 2.316 1.00 0.00 H new ATOM 0 HD1 TYR A 60 65.011 -5.426 2.979 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.390 -6.517 -0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.127 -6.966 2.752 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.530 -8.109 -1.060 1.00 0.00 H new ATOM 0 HH TYR A 60 62.760 -8.993 -0.125 1.00 0.00 H new ATOM 1040 N ALA A 61 68.571 -2.556 2.091 1.00 0.00 N ATOM 1041 CA ALA A 61 69.762 -1.947 2.287 1.00 0.00 C ATOM 1042 C ALA A 61 70.796 -3.033 2.498 1.00 0.00 C ATOM 1043 O ALA A 61 70.475 -4.235 2.474 1.00 0.00 O ATOM 1044 CB ALA A 61 69.605 -1.153 3.510 1.00 0.00 C ATOM 0 H ALA A 61 68.114 -2.825 2.962 1.00 0.00 H new ATOM 0 HA ALA A 61 70.069 -1.316 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.537 -0.632 3.727 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.806 -0.425 3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.355 -1.812 4.342 1.00 0.00 H new ATOM 1050 N VAL A 62 71.977 -2.645 2.722 1.00 0.00 N ATOM 1051 CA VAL A 62 73.038 -3.552 2.972 1.00 0.00 C ATOM 1052 C VAL A 62 73.409 -3.403 4.444 1.00 0.00 C ATOM 1053 O VAL A 62 73.849 -2.333 4.859 1.00 0.00 O ATOM 1054 CB VAL A 62 74.225 -3.213 2.027 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.468 -3.912 2.394 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.879 -3.480 0.579 1.00 0.00 C ATOM 0 H VAL A 62 72.255 -1.664 2.740 1.00 0.00 H new ATOM 0 HA VAL A 62 72.758 -4.587 2.776 1.00 0.00 H new ATOM 0 HB VAL A 62 74.407 -2.145 2.150 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.260 -3.635 1.698 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.759 -3.630 3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.306 -4.989 2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.733 -3.231 -0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.630 -4.534 0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 62 73.025 -2.868 0.290 1.00 0.00 H new ATOM 1066 N CYS A 63 73.123 -4.446 5.244 1.00 0.00 N ATOM 1067 CA CYS A 63 73.369 -4.406 6.686 1.00 0.00 C ATOM 1068 C CYS A 63 74.868 -4.256 7.043 1.00 0.00 C ATOM 1069 O CYS A 63 75.720 -4.382 6.189 1.00 0.00 O ATOM 1070 CB CYS A 63 72.792 -5.657 7.338 1.00 0.00 C ATOM 1071 SG CYS A 63 73.856 -7.143 7.275 1.00 0.00 S ATOM 0 H CYS A 63 72.722 -5.323 4.911 1.00 0.00 H new ATOM 0 HA CYS A 63 72.870 -3.517 7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.573 -5.433 8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.843 -5.891 6.856 1.00 0.00 H new ATOM 0 HG CYS A 63 75.010 -6.829 6.764 1.00 0.00 H new ATOM 1076 N ASP A 64 75.151 -4.054 8.339 1.00 0.00 N ATOM 1077 CA ASP A 64 76.537 -3.885 8.887 1.00 0.00 C ATOM 1078 C ASP A 64 77.469 -4.988 8.420 1.00 0.00 C ATOM 1079 O ASP A 64 78.613 -4.733 8.014 1.00 0.00 O ATOM 1080 CB ASP A 64 76.498 -3.902 10.421 1.00 0.00 C ATOM 1081 CG ASP A 64 77.879 -3.848 11.067 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.410 -2.743 11.273 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.451 -4.911 11.391 1.00 0.00 O ATOM 0 H ASP A 64 74.428 -4.000 9.056 1.00 0.00 H new ATOM 0 HA ASP A 64 76.914 -2.930 8.520 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.909 -3.054 10.771 1.00 0.00 H new ATOM 0 HB3 ASP A 64 75.986 -4.805 10.753 1.00 0.00 H new ATOM 1088 N LYS A 65 76.979 -6.200 8.493 1.00 0.00 N ATOM 1089 CA LYS A 65 77.708 -7.381 8.067 1.00 0.00 C ATOM 1090 C LYS A 65 78.080 -7.249 6.607 1.00 0.00 C ATOM 1091 O LYS A 65 79.250 -7.263 6.241 1.00 0.00 O ATOM 1092 CB LYS A 65 76.810 -8.592 8.192 1.00 0.00 C ATOM 1093 CG LYS A 65 76.336 -8.916 9.577 1.00 0.00 C ATOM 1094 CD LYS A 65 75.190 -9.894 9.500 1.00 0.00 C ATOM 1095 CE LYS A 65 75.594 -11.212 8.863 1.00 0.00 C ATOM 1096 NZ LYS A 65 74.438 -12.096 8.678 1.00 0.00 N ATOM 0 H LYS A 65 76.047 -6.403 8.855 1.00 0.00 H new ATOM 0 HA LYS A 65 78.600 -7.486 8.685 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.937 -8.440 7.557 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.343 -9.458 7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.152 -9.341 10.162 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.018 -8.006 10.086 1.00 0.00 H new ATOM 0 HD2 LYS A 65 74.808 -10.081 10.504 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.376 -9.451 8.926 1.00 0.00 H new ATOM 0 HE2 LYS A 65 76.066 -11.022 7.899 1.00 0.00 H new ATOM 0 HE3 LYS A 65 76.336 -11.708 9.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 74.754 -13.087 8.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 73.757 -11.942 9.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 73.983 -11.887 7.767 1.00 0.00 H new