USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 280 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 26 CYS SG : rot 158:sc= -0.504 USER MOD Set 1.2: A 29 CYS SG : rot -42:sc= -6.21! USER MOD Set 1.3: A 42 HIS : no HE2:sc= -5.33 K(o=-12,f=-11!) USER MOD Set 1.4: A 46 CYS SG : rot 71:sc= -0.115 USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= -0.914 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= 0.121 USER MOD Set 2.3: A 34 CYS SG : rot -123:sc= 2.22 USER MOD Set 2.4: A 38 CYS SG : rot 139:sc= -0.832! USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0358) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot -69:sc= 0.0258 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.864 6.482 8.033 1.00 0.00 N ATOM 144 CA VAL A 13 3.798 5.082 7.628 1.00 0.00 C ATOM 145 C VAL A 13 4.706 4.812 6.434 1.00 0.00 C ATOM 146 O VAL A 13 5.033 5.721 5.670 1.00 0.00 O ATOM 147 CB VAL A 13 2.358 4.670 7.268 1.00 0.00 C ATOM 148 CG1 VAL A 13 2.042 5.037 5.826 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.157 3.180 7.504 1.00 0.00 C ATOM 0 HA VAL A 13 4.136 4.490 8.478 1.00 0.00 H new ATOM 0 HB VAL A 13 1.670 5.214 7.915 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.021 4.738 5.590 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.145 6.114 5.694 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.734 4.522 5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.135 2.905 7.245 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.853 2.616 6.883 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.340 2.950 8.554 1.00 0.00 H new ATOM 159 N VAL A 14 5.111 3.556 6.278 1.00 0.00 N ATOM 160 CA VAL A 14 5.981 3.164 5.175 1.00 0.00 C ATOM 161 C VAL A 14 5.528 1.846 4.558 1.00 0.00 C ATOM 162 O VAL A 14 4.709 1.128 5.133 1.00 0.00 O ATOM 163 CB VAL A 14 7.444 3.027 5.636 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.008 4.382 6.036 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.549 2.036 6.785 1.00 0.00 C ATOM 0 H VAL A 14 4.851 2.792 6.902 1.00 0.00 H new ATOM 0 HA VAL A 14 5.916 3.953 4.426 1.00 0.00 H new ATOM 0 HB VAL A 14 8.035 2.647 4.803 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.042 4.265 6.359 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.969 5.059 5.182 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.417 4.795 6.854 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.590 1.951 7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.945 2.385 7.623 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.188 1.061 6.459 1.00 0.00 H new ATOM 175 N CYS A 15 6.066 1.532 3.385 1.00 0.00 N ATOM 176 CA CYS A 15 5.717 0.299 2.688 1.00 0.00 C ATOM 177 C CYS A 15 5.583 -0.861 3.671 1.00 0.00 C ATOM 178 O CYS A 15 6.482 -1.118 4.471 1.00 0.00 O ATOM 179 CB CYS A 15 6.775 -0.031 1.633 1.00 0.00 C ATOM 180 SG CYS A 15 6.251 -1.290 0.425 1.00 0.00 S ATOM 0 H CYS A 15 6.746 2.114 2.896 1.00 0.00 H new ATOM 0 HA CYS A 15 4.756 0.448 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.038 0.882 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.678 -0.378 2.135 1.00 0.00 H new ATOM 0 HG CYS A 15 6.935 -1.151 -0.671 1.00 0.00 H new ATOM 185 N VAL A 16 4.453 -1.558 3.603 1.00 0.00 N ATOM 186 CA VAL A 16 4.200 -2.692 4.485 1.00 0.00 C ATOM 187 C VAL A 16 4.891 -3.951 3.973 1.00 0.00 C ATOM 188 O VAL A 16 4.533 -5.066 4.353 1.00 0.00 O ATOM 189 CB VAL A 16 2.692 -2.968 4.625 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.008 -1.831 5.369 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.059 -3.178 3.258 1.00 0.00 C ATOM 0 H VAL A 16 3.698 -1.358 2.947 1.00 0.00 H new ATOM 0 HA VAL A 16 4.606 -2.430 5.462 1.00 0.00 H new ATOM 0 HB VAL A 16 2.560 -3.881 5.205 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.943 -2.044 5.458 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.443 -1.733 6.364 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.147 -0.900 4.819 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.993 -3.372 3.377 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.200 -2.284 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.530 -4.029 2.766 1.00 0.00 H new ATOM 201 N ILE A 17 5.883 -3.765 3.108 1.00 0.00 N ATOM 202 CA ILE A 17 6.625 -4.886 2.545 1.00 0.00 C ATOM 203 C ILE A 17 8.126 -4.706 2.742 1.00 0.00 C ATOM 204 O ILE A 17 8.806 -5.592 3.260 1.00 0.00 O ATOM 205 CB ILE A 17 6.332 -5.057 1.043 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.826 -4.989 0.783 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.904 -6.374 0.538 1.00 0.00 C ATOM 208 CD1 ILE A 17 4.073 -6.207 1.271 1.00 0.00 C ATOM 0 H ILE A 17 6.191 -2.849 2.782 1.00 0.00 H new ATOM 0 HA ILE A 17 6.296 -5.780 3.075 1.00 0.00 H new ATOM 0 HB ILE A 17 6.812 -4.243 0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.421 -4.102 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.655 -4.871 -0.287 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.689 -6.480 -0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.983 -6.385 0.693 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.451 -7.201 1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.011 -6.090 1.054 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.451 -7.095 0.765 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.213 -6.315 2.347 1.00 0.00 H new ATOM 220 N CYS A 18 8.638 -3.552 2.327 1.00 0.00 N ATOM 221 CA CYS A 18 10.058 -3.253 2.458 1.00 0.00 C ATOM 222 C CYS A 18 10.290 -2.153 3.491 1.00 0.00 C ATOM 223 O CYS A 18 11.412 -1.951 3.958 1.00 0.00 O ATOM 224 CB CYS A 18 10.639 -2.830 1.107 1.00 0.00 C ATOM 225 SG CYS A 18 9.930 -1.289 0.443 1.00 0.00 S ATOM 0 H CYS A 18 8.089 -2.808 1.897 1.00 0.00 H new ATOM 0 HA CYS A 18 10.564 -4.157 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.717 -2.707 1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.477 -3.632 0.387 1.00 0.00 H new ATOM 0 HG CYS A 18 8.636 -1.395 0.388 1.00 0.00 H new ATOM 230 N LEU A 19 9.222 -1.446 3.843 1.00 0.00 N ATOM 231 CA LEU A 19 9.307 -0.367 4.820 1.00 0.00 C ATOM 232 C LEU A 19 10.105 0.809 4.265 1.00 0.00 C ATOM 233 O LEU A 19 10.951 1.377 4.954 1.00 0.00 O ATOM 234 CB LEU A 19 9.954 -0.872 6.112 1.00 0.00 C ATOM 235 CG LEU A 19 9.350 -2.141 6.713 1.00 0.00 C ATOM 236 CD1 LEU A 19 10.297 -2.751 7.735 1.00 0.00 C ATOM 237 CD2 LEU A 19 7.999 -1.841 7.346 1.00 0.00 C ATOM 0 H LEU A 19 8.287 -1.601 3.466 1.00 0.00 H new ATOM 0 HA LEU A 19 8.295 -0.026 5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.011 -1.053 5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.898 -0.079 6.857 1.00 0.00 H new ATOM 0 HG LEU A 19 9.200 -2.864 5.911 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.850 -3.653 8.152 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.241 -3.004 7.251 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.480 -2.034 8.535 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.584 -2.756 7.769 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.124 -1.100 8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.320 -1.451 6.587 1.00 0.00 H new ATOM 249 N GLU A 20 9.826 1.169 3.016 1.00 0.00 N ATOM 250 CA GLU A 20 10.517 2.278 2.370 1.00 0.00 C ATOM 251 C GLU A 20 9.529 3.357 1.936 1.00 0.00 C ATOM 252 O GLU A 20 8.324 3.115 1.855 1.00 0.00 O ATOM 253 CB GLU A 20 11.308 1.780 1.158 1.00 0.00 C ATOM 254 CG GLU A 20 12.507 0.921 1.526 1.00 0.00 C ATOM 255 CD GLU A 20 13.779 1.732 1.685 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.768 2.705 2.467 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.784 1.393 1.026 1.00 0.00 O ATOM 0 H GLU A 20 9.127 0.709 2.432 1.00 0.00 H new ATOM 0 HA GLU A 20 11.208 2.711 3.093 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.644 1.205 0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.650 2.638 0.580 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.299 0.393 2.456 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.657 0.164 0.756 1.00 0.00 H new ATOM 264 N LYS A 21 10.046 4.549 1.659 1.00 0.00 N ATOM 265 CA LYS A 21 9.211 5.666 1.233 1.00 0.00 C ATOM 266 C LYS A 21 8.245 5.235 0.135 1.00 0.00 C ATOM 267 O LYS A 21 8.624 5.054 -1.023 1.00 0.00 O ATOM 268 CB LYS A 21 10.084 6.821 0.735 1.00 0.00 C ATOM 269 CG LYS A 21 9.518 8.193 1.059 1.00 0.00 C ATOM 270 CD LYS A 21 10.622 9.221 1.242 1.00 0.00 C ATOM 271 CE LYS A 21 11.364 9.014 2.554 1.00 0.00 C ATOM 272 NZ LYS A 21 10.561 9.469 3.723 1.00 0.00 N ATOM 0 H LYS A 21 11.041 4.767 1.722 1.00 0.00 H new ATOM 0 HA LYS A 21 8.630 6.002 2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.076 6.733 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.207 6.733 -0.344 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.852 8.512 0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.919 8.135 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.324 9.154 0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.195 10.224 1.219 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.609 7.958 2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.308 9.559 2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.143 9.422 4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.248 10.449 3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.730 8.854 3.834 1.00 0.00 H new ATOM 286 N PRO A 22 6.966 5.067 0.503 1.00 0.00 N ATOM 287 CA PRO A 22 5.919 4.658 -0.438 1.00 0.00 C ATOM 288 C PRO A 22 5.587 5.750 -1.448 1.00 0.00 C ATOM 289 O PRO A 22 5.216 6.863 -1.076 1.00 0.00 O ATOM 290 CB PRO A 22 4.715 4.384 0.468 1.00 0.00 C ATOM 291 CG PRO A 22 4.952 5.224 1.676 1.00 0.00 C ATOM 292 CD PRO A 22 6.443 5.266 1.865 1.00 0.00 C ATOM 0 HA PRO A 22 6.223 3.800 -1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.780 4.652 -0.024 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.647 3.328 0.727 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.548 6.227 1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.460 4.798 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.768 6.218 2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.784 4.485 2.544 1.00 0.00 H new ATOM 300 N LYS A 23 5.723 5.426 -2.730 1.00 0.00 N ATOM 301 CA LYS A 23 5.437 6.379 -3.795 1.00 0.00 C ATOM 302 C LYS A 23 3.940 6.436 -4.086 1.00 0.00 C ATOM 303 O LYS A 23 3.407 7.487 -4.443 1.00 0.00 O ATOM 304 CB LYS A 23 6.200 5.999 -5.066 1.00 0.00 C ATOM 305 CG LYS A 23 7.697 6.236 -4.970 1.00 0.00 C ATOM 306 CD LYS A 23 8.406 5.066 -4.309 1.00 0.00 C ATOM 307 CE LYS A 23 9.825 4.905 -4.832 1.00 0.00 C ATOM 308 NZ LYS A 23 10.779 5.810 -4.133 1.00 0.00 N ATOM 0 H LYS A 23 6.030 4.510 -3.056 1.00 0.00 H new ATOM 0 HA LYS A 23 5.763 7.365 -3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.021 4.947 -5.287 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.803 6.573 -5.903 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.106 6.394 -5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.886 7.146 -4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.430 5.217 -3.230 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.844 4.150 -4.490 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.145 3.871 -4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.844 5.114 -5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.735 5.670 -4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.489 6.798 -4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.780 5.594 -3.116 1.00 0.00 H new ATOM 322 N TYR A 24 3.269 5.301 -3.931 1.00 0.00 N ATOM 323 CA TYR A 24 1.834 5.222 -4.178 1.00 0.00 C ATOM 324 C TYR A 24 1.155 4.309 -3.161 1.00 0.00 C ATOM 325 O TYR A 24 1.818 3.677 -2.338 1.00 0.00 O ATOM 326 CB TYR A 24 1.566 4.712 -5.595 1.00 0.00 C ATOM 327 CG TYR A 24 2.660 5.060 -6.580 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.834 4.319 -6.634 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.518 6.129 -7.455 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.836 4.634 -7.532 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.514 6.450 -8.357 1.00 0.00 C ATOM 332 CZ TYR A 24 4.671 5.700 -8.392 1.00 0.00 C ATOM 333 OH TYR A 24 5.666 6.017 -9.288 1.00 0.00 O ATOM 0 H TYR A 24 3.695 4.423 -3.635 1.00 0.00 H new ATOM 0 HA TYR A 24 1.418 6.224 -4.075 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.446 3.629 -5.566 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.623 5.128 -5.950 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.966 3.483 -5.963 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.614 6.719 -7.430 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.743 4.049 -7.560 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.387 7.284 -9.031 1.00 0.00 H new ATOM 0 HH TYR A 24 5.392 6.793 -9.821 1.00 0.00 H new ATOM 343 N ARG A 25 -0.171 4.246 -3.225 1.00 0.00 N ATOM 344 CA ARG A 25 -0.941 3.412 -2.310 1.00 0.00 C ATOM 345 C ARG A 25 -1.968 2.577 -3.069 1.00 0.00 C ATOM 346 O ARG A 25 -2.285 2.863 -4.224 1.00 0.00 O ATOM 347 CB ARG A 25 -1.644 4.279 -1.265 1.00 0.00 C ATOM 348 CG ARG A 25 -0.737 4.719 -0.128 1.00 0.00 C ATOM 349 CD ARG A 25 -1.476 5.602 0.865 1.00 0.00 C ATOM 350 NE ARG A 25 -1.820 6.901 0.293 1.00 0.00 N ATOM 351 CZ ARG A 25 -0.972 7.921 0.222 1.00 0.00 C ATOM 352 NH1 ARG A 25 0.264 7.793 0.685 1.00 0.00 N ATOM 353 NH2 ARG A 25 -1.359 9.072 -0.314 1.00 0.00 N ATOM 0 H ARG A 25 -0.734 4.762 -3.901 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.250 2.736 -1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.053 5.163 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.487 3.724 -0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.344 3.842 0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.118 5.261 -0.532 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.385 5.098 1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.857 5.748 1.750 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.763 7.032 -0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.565 6.910 1.097 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.913 8.578 0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.309 9.174 -0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.707 9.854 -0.368 1.00 0.00 H new ATOM 367 N CYS A 26 -2.485 1.544 -2.412 1.00 0.00 N ATOM 368 CA CYS A 26 -3.476 0.666 -3.024 1.00 0.00 C ATOM 369 C CYS A 26 -4.831 1.361 -3.121 1.00 0.00 C ATOM 370 O CYS A 26 -5.368 1.869 -2.137 1.00 0.00 O ATOM 371 CB CYS A 26 -3.610 -0.627 -2.217 1.00 0.00 C ATOM 372 SG CYS A 26 -4.701 -1.869 -2.980 1.00 0.00 S ATOM 0 H CYS A 26 -2.234 1.294 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.138 0.424 -4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.620 -1.063 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.990 -0.386 -1.224 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.400 -3.049 -2.525 1.00 0.00 H new ATOM 377 N PRO A 27 -5.398 1.383 -4.337 1.00 0.00 N ATOM 378 CA PRO A 27 -6.698 2.011 -4.592 1.00 0.00 C ATOM 379 C PRO A 27 -7.850 1.237 -3.961 1.00 0.00 C ATOM 380 O PRO A 27 -9.018 1.508 -4.239 1.00 0.00 O ATOM 381 CB PRO A 27 -6.809 1.987 -6.119 1.00 0.00 C ATOM 382 CG PRO A 27 -5.946 0.849 -6.544 1.00 0.00 C ATOM 383 CD PRO A 27 -4.814 0.797 -5.555 1.00 0.00 C ATOM 0 HA PRO A 27 -6.760 3.011 -4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.841 1.842 -6.439 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.469 2.926 -6.555 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.506 -0.086 -6.546 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.573 0.999 -7.557 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.474 -0.225 -5.386 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.951 1.366 -5.901 1.00 0.00 H new ATOM 391 N ALA A 28 -7.513 0.273 -3.111 1.00 0.00 N ATOM 392 CA ALA A 28 -8.520 -0.539 -2.439 1.00 0.00 C ATOM 393 C ALA A 28 -8.444 -0.367 -0.926 1.00 0.00 C ATOM 394 O ALA A 28 -9.343 0.205 -0.310 1.00 0.00 O ATOM 395 CB ALA A 28 -8.354 -2.004 -2.815 1.00 0.00 C ATOM 0 H ALA A 28 -6.551 0.035 -2.871 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.503 -0.200 -2.768 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.113 -2.599 -2.306 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.467 -2.118 -3.893 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.363 -2.346 -2.516 1.00 0.00 H new ATOM 401 N CYS A 29 -7.365 -0.866 -0.332 1.00 0.00 N ATOM 402 CA CYS A 29 -7.171 -0.769 1.110 1.00 0.00 C ATOM 403 C CYS A 29 -6.342 0.462 1.465 1.00 0.00 C ATOM 404 O CYS A 29 -6.297 0.880 2.622 1.00 0.00 O ATOM 405 CB CYS A 29 -6.485 -2.029 1.639 1.00 0.00 C ATOM 406 SG CYS A 29 -4.920 -2.433 0.798 1.00 0.00 S ATOM 0 H CYS A 29 -6.611 -1.342 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.151 -0.673 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.291 -1.904 2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.168 -2.872 1.536 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.059 -2.260 -0.483 1.00 0.00 H new ATOM 411 N ARG A 30 -5.687 1.038 0.462 1.00 0.00 N ATOM 412 CA ARG A 30 -4.859 2.220 0.668 1.00 0.00 C ATOM 413 C ARG A 30 -3.620 1.879 1.490 1.00 0.00 C ATOM 414 O ARG A 30 -3.360 2.493 2.525 1.00 0.00 O ATOM 415 CB ARG A 30 -5.664 3.316 1.369 1.00 0.00 C ATOM 416 CG ARG A 30 -6.984 3.634 0.686 1.00 0.00 C ATOM 417 CD ARG A 30 -8.071 2.649 1.088 1.00 0.00 C ATOM 418 NE ARG A 30 -9.407 3.223 0.953 1.00 0.00 N ATOM 419 CZ ARG A 30 -10.512 2.617 1.373 1.00 0.00 C ATOM 420 NH1 ARG A 30 -10.441 1.427 1.952 1.00 0.00 N ATOM 421 NH2 ARG A 30 -11.692 3.204 1.215 1.00 0.00 N ATOM 0 H ARG A 30 -5.714 0.705 -0.502 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.537 2.583 -0.308 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.861 3.010 2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.062 4.223 1.417 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.295 4.646 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.851 3.609 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.997 1.755 0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.913 2.337 2.120 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.497 4.139 0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.536 0.974 2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.292 0.965 2.273 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.750 4.120 0.771 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.540 2.739 1.538 1.00 0.00 H new ATOM 435 N VAL A 31 -2.859 0.895 1.022 1.00 0.00 N ATOM 436 CA VAL A 31 -1.646 0.472 1.713 1.00 0.00 C ATOM 437 C VAL A 31 -0.405 1.069 1.060 1.00 0.00 C ATOM 438 O VAL A 31 -0.352 1.282 -0.152 1.00 0.00 O ATOM 439 CB VAL A 31 -1.516 -1.062 1.731 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.525 -1.673 2.692 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.693 -1.628 0.330 1.00 0.00 C ATOM 0 H VAL A 31 -3.061 0.376 0.168 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.723 0.834 2.738 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.516 -1.320 2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.418 -2.758 2.691 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.347 -1.292 3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.534 -1.408 2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.598 -2.713 0.361 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.680 -1.361 -0.048 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.928 -1.216 -0.328 1.00 0.00 H new ATOM 451 N PRO A 32 0.620 1.345 1.879 1.00 0.00 N ATOM 452 CA PRO A 32 1.882 1.920 1.403 1.00 0.00 C ATOM 453 C PRO A 32 2.689 0.934 0.566 1.00 0.00 C ATOM 454 O PRO A 32 3.029 -0.156 1.028 1.00 0.00 O ATOM 455 CB PRO A 32 2.628 2.259 2.696 1.00 0.00 C ATOM 456 CG PRO A 32 2.068 1.325 3.713 1.00 0.00 C ATOM 457 CD PRO A 32 0.627 1.116 3.334 1.00 0.00 C ATOM 0 HA PRO A 32 1.718 2.778 0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.703 2.120 2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.470 3.298 2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.612 0.380 3.717 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.151 1.744 4.716 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.287 0.111 3.584 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -0.030 1.813 3.854 1.00 0.00 H new ATOM 465 N TYR A 33 2.994 1.322 -0.667 1.00 0.00 N ATOM 466 CA TYR A 33 3.760 0.471 -1.570 1.00 0.00 C ATOM 467 C TYR A 33 4.631 1.309 -2.501 1.00 0.00 C ATOM 468 O TYR A 33 4.140 2.201 -3.194 1.00 0.00 O ATOM 469 CB TYR A 33 2.820 -0.413 -2.391 1.00 0.00 C ATOM 470 CG TYR A 33 2.441 0.183 -3.728 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.385 0.333 -4.736 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.139 0.596 -3.982 1.00 0.00 C ATOM 473 CE1 TYR A 33 3.043 0.877 -5.959 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.788 1.140 -5.203 1.00 0.00 C ATOM 475 CZ TYR A 33 1.744 1.280 -6.187 1.00 0.00 C ATOM 476 OH TYR A 33 1.399 1.822 -7.404 1.00 0.00 O ATOM 0 H TYR A 33 2.722 2.221 -1.065 1.00 0.00 H new ATOM 0 HA TYR A 33 4.410 -0.163 -0.967 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.296 -1.380 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.913 -0.598 -1.815 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.403 0.019 -4.561 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.389 0.490 -3.212 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.789 0.986 -6.732 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.229 1.454 -5.386 1.00 0.00 H new ATOM 0 HH TYR A 33 1.819 2.702 -7.501 1.00 0.00 H new ATOM 486 N CYS A 34 5.927 1.015 -2.512 1.00 0.00 N ATOM 487 CA CYS A 34 6.868 1.739 -3.357 1.00 0.00 C ATOM 488 C CYS A 34 6.591 1.472 -4.834 1.00 0.00 C ATOM 489 O CYS A 34 6.164 2.363 -5.567 1.00 0.00 O ATOM 490 CB CYS A 34 8.305 1.338 -3.016 1.00 0.00 C ATOM 491 SG CYS A 34 8.526 -0.444 -2.710 1.00 0.00 S ATOM 0 H CYS A 34 6.349 0.280 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 34 6.740 2.805 -3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.959 1.639 -3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.625 1.890 -2.132 1.00 0.00 H new ATOM 0 HG CYS A 34 9.026 -0.622 -1.523 1.00 0.00 H new ATOM 496 N SER A 35 6.836 0.238 -5.262 1.00 0.00 N ATOM 497 CA SER A 35 6.617 -0.147 -6.651 1.00 0.00 C ATOM 498 C SER A 35 5.555 -1.238 -6.752 1.00 0.00 C ATOM 499 O SER A 35 5.036 -1.710 -5.740 1.00 0.00 O ATOM 500 CB SER A 35 7.924 -0.633 -7.281 1.00 0.00 C ATOM 501 OG SER A 35 8.914 0.380 -7.244 1.00 0.00 O ATOM 0 H SER A 35 7.186 -0.512 -4.667 1.00 0.00 H new ATOM 0 HA SER A 35 6.265 0.731 -7.193 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.282 -1.515 -6.750 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.744 -0.933 -8.313 1.00 0.00 H new ATOM 0 HG SER A 35 9.740 0.045 -7.651 1.00 0.00 H new ATOM 507 N VAL A 36 5.236 -1.634 -7.980 1.00 0.00 N ATOM 508 CA VAL A 36 4.238 -2.670 -8.214 1.00 0.00 C ATOM 509 C VAL A 36 4.618 -3.969 -7.513 1.00 0.00 C ATOM 510 O VAL A 36 3.772 -4.638 -6.920 1.00 0.00 O ATOM 511 CB VAL A 36 4.057 -2.945 -9.719 1.00 0.00 C ATOM 512 CG1 VAL A 36 5.190 -3.814 -10.243 1.00 0.00 C ATOM 513 CG2 VAL A 36 2.708 -3.597 -9.983 1.00 0.00 C ATOM 0 H VAL A 36 5.655 -1.253 -8.828 1.00 0.00 H new ATOM 0 HA VAL A 36 3.298 -2.302 -7.804 1.00 0.00 H new ATOM 0 HB VAL A 36 4.085 -1.994 -10.250 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.045 -3.998 -11.308 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.141 -3.304 -10.089 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.197 -4.764 -9.709 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.597 -3.784 -11.051 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.648 -4.541 -9.441 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.911 -2.934 -9.646 1.00 0.00 H new ATOM 523 N VAL A 37 5.898 -4.321 -7.586 1.00 0.00 N ATOM 524 CA VAL A 37 6.392 -5.540 -6.957 1.00 0.00 C ATOM 525 C VAL A 37 5.805 -5.715 -5.561 1.00 0.00 C ATOM 526 O VAL A 37 5.032 -6.642 -5.312 1.00 0.00 O ATOM 527 CB VAL A 37 7.929 -5.538 -6.859 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.422 -6.792 -6.153 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.551 -5.415 -8.242 1.00 0.00 C ATOM 0 H VAL A 37 6.611 -3.779 -8.074 1.00 0.00 H new ATOM 0 HA VAL A 37 6.077 -6.371 -7.587 1.00 0.00 H new ATOM 0 HB VAL A 37 8.236 -4.674 -6.269 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.510 -6.772 -6.094 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.004 -6.831 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.105 -7.673 -6.712 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.637 -5.415 -8.154 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.237 -6.257 -8.858 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.225 -4.484 -8.706 1.00 0.00 H new ATOM 539 N CYS A 38 6.176 -4.820 -4.652 1.00 0.00 N ATOM 540 CA CYS A 38 5.686 -4.874 -3.280 1.00 0.00 C ATOM 541 C CYS A 38 4.164 -4.968 -3.249 1.00 0.00 C ATOM 542 O CYS A 38 3.589 -5.615 -2.373 1.00 0.00 O ATOM 543 CB CYS A 38 6.148 -3.639 -2.503 1.00 0.00 C ATOM 544 SG CYS A 38 7.821 -3.786 -1.798 1.00 0.00 S ATOM 0 H CYS A 38 6.815 -4.048 -4.841 1.00 0.00 H new ATOM 0 HA CYS A 38 6.097 -5.767 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.120 -2.774 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.441 -3.445 -1.696 1.00 0.00 H new ATOM 0 HG CYS A 38 8.457 -2.662 -1.951 1.00 0.00 H new ATOM 549 N PHE A 39 3.516 -4.319 -4.211 1.00 0.00 N ATOM 550 CA PHE A 39 2.060 -4.329 -4.294 1.00 0.00 C ATOM 551 C PHE A 39 1.551 -5.696 -4.741 1.00 0.00 C ATOM 552 O PHE A 39 0.459 -6.118 -4.361 1.00 0.00 O ATOM 553 CB PHE A 39 1.576 -3.250 -5.264 1.00 0.00 C ATOM 554 CG PHE A 39 0.129 -3.387 -5.640 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.864 -3.270 -4.680 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.240 -3.633 -6.953 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.197 -3.395 -5.022 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.571 -3.758 -7.301 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.551 -3.641 -6.334 1.00 0.00 C ATOM 0 H PHE A 39 3.976 -3.779 -4.944 1.00 0.00 H new ATOM 0 HA PHE A 39 1.663 -4.119 -3.301 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.735 -2.270 -4.814 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.183 -3.287 -6.168 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.593 -3.079 -3.652 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.522 -3.728 -7.713 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.961 -3.300 -4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.845 -3.947 -8.328 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.592 -3.742 -6.604 1.00 0.00 H new ATOM 569 N ARG A 40 2.349 -6.383 -5.552 1.00 0.00 N ATOM 570 CA ARG A 40 1.979 -7.701 -6.053 1.00 0.00 C ATOM 571 C ARG A 40 1.706 -8.663 -4.901 1.00 0.00 C ATOM 572 O ARG A 40 0.572 -9.096 -4.694 1.00 0.00 O ATOM 573 CB ARG A 40 3.087 -8.260 -6.947 1.00 0.00 C ATOM 574 CG ARG A 40 3.308 -7.456 -8.218 1.00 0.00 C ATOM 575 CD ARG A 40 3.949 -8.301 -9.308 1.00 0.00 C ATOM 576 NE ARG A 40 3.008 -9.257 -9.884 1.00 0.00 N ATOM 577 CZ ARG A 40 3.367 -10.440 -10.371 1.00 0.00 C ATOM 578 NH1 ARG A 40 4.640 -10.810 -10.350 1.00 0.00 N ATOM 579 NH2 ARG A 40 2.452 -11.255 -10.880 1.00 0.00 N ATOM 0 H ARG A 40 3.256 -6.048 -5.876 1.00 0.00 H new ATOM 0 HA ARG A 40 1.067 -7.596 -6.640 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.018 -8.292 -6.381 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.842 -9.288 -7.215 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.354 -7.065 -8.573 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.943 -6.597 -8.001 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.331 -7.650 -10.094 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.804 -8.837 -8.895 1.00 0.00 H new ATOM 0 HE ARG A 40 2.021 -9.003 -9.914 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.346 -10.186 -9.959 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.913 -11.719 -10.724 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.472 -10.974 -10.898 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.729 -12.163 -11.254 1.00 0.00 H new ATOM 593 N LYS A 41 2.753 -8.996 -4.154 1.00 0.00 N ATOM 594 CA LYS A 41 2.628 -9.907 -3.022 1.00 0.00 C ATOM 595 C LYS A 41 1.468 -9.498 -2.121 1.00 0.00 C ATOM 596 O LYS A 41 0.861 -10.337 -1.454 1.00 0.00 O ATOM 597 CB LYS A 41 3.929 -9.933 -2.216 1.00 0.00 C ATOM 598 CG LYS A 41 5.152 -10.279 -3.048 1.00 0.00 C ATOM 599 CD LYS A 41 6.430 -9.782 -2.392 1.00 0.00 C ATOM 600 CE LYS A 41 7.545 -9.602 -3.411 1.00 0.00 C ATOM 601 NZ LYS A 41 8.329 -10.853 -3.603 1.00 0.00 N ATOM 0 H LYS A 41 3.699 -8.648 -4.312 1.00 0.00 H new ATOM 0 HA LYS A 41 2.429 -10.905 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.079 -8.958 -1.752 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.832 -10.659 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.208 -11.359 -3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.055 -9.838 -4.040 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.238 -8.834 -1.890 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.746 -10.490 -1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.118 -9.291 -4.365 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.210 -8.803 -3.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.079 -10.689 -4.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.757 -11.137 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.699 -11.609 -3.940 1.00 0.00 H new ATOM 615 N HIS A 42 1.162 -8.204 -2.107 1.00 0.00 N ATOM 616 CA HIS A 42 0.072 -7.685 -1.288 1.00 0.00 C ATOM 617 C HIS A 42 -1.281 -8.098 -1.859 1.00 0.00 C ATOM 618 O HIS A 42 -2.054 -8.800 -1.207 1.00 0.00 O ATOM 619 CB HIS A 42 0.156 -6.161 -1.197 1.00 0.00 C ATOM 620 CG HIS A 42 -1.170 -5.500 -0.983 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.852 -5.550 0.215 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.941 -4.768 -1.822 1.00 0.00 C ATOM 623 CE1 HIS A 42 -2.985 -4.880 0.103 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.063 -4.395 -1.123 1.00 0.00 N ATOM 0 H HIS A 42 1.653 -7.496 -2.653 1.00 0.00 H new ATOM 0 HA HIS A 42 0.169 -8.108 -0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.824 -5.890 -0.379 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.602 -5.775 -2.114 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.531 -6.030 1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.716 -4.523 -2.849 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.722 -4.751 0.882 1.00 0.00 H new ATOM 632 N LYS A 43 -1.561 -7.658 -3.081 1.00 0.00 N ATOM 633 CA LYS A 43 -2.820 -7.982 -3.742 1.00 0.00 C ATOM 634 C LYS A 43 -3.245 -9.414 -3.431 1.00 0.00 C ATOM 635 O LYS A 43 -4.428 -9.690 -3.234 1.00 0.00 O ATOM 636 CB LYS A 43 -2.689 -7.795 -5.255 1.00 0.00 C ATOM 637 CG LYS A 43 -4.021 -7.782 -5.984 1.00 0.00 C ATOM 638 CD LYS A 43 -4.796 -6.504 -5.706 1.00 0.00 C ATOM 639 CE LYS A 43 -5.913 -6.299 -6.718 1.00 0.00 C ATOM 640 NZ LYS A 43 -7.039 -5.508 -6.148 1.00 0.00 N ATOM 0 H LYS A 43 -0.932 -7.076 -3.634 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.585 -7.304 -3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.167 -6.859 -5.453 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.071 -8.596 -5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.851 -7.880 -7.056 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.614 -8.643 -5.676 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.217 -6.543 -4.701 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.117 -5.652 -5.734 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.518 -5.788 -7.596 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.283 -7.268 -7.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.780 -5.390 -6.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.433 -6.008 -5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.692 -4.573 -5.852 1.00 0.00 H new ATOM 654 N GLU A 44 -2.272 -10.319 -3.386 1.00 0.00 N ATOM 655 CA GLU A 44 -2.547 -11.721 -3.098 1.00 0.00 C ATOM 656 C GLU A 44 -3.546 -11.856 -1.953 1.00 0.00 C ATOM 657 O GLU A 44 -4.494 -12.636 -2.032 1.00 0.00 O ATOM 658 CB GLU A 44 -1.251 -12.457 -2.748 1.00 0.00 C ATOM 659 CG GLU A 44 -0.289 -12.584 -3.917 1.00 0.00 C ATOM 660 CD GLU A 44 -0.649 -13.725 -4.848 1.00 0.00 C ATOM 661 OE1 GLU A 44 -1.788 -13.736 -5.360 1.00 0.00 O ATOM 662 OE2 GLU A 44 0.208 -14.608 -5.064 1.00 0.00 O ATOM 0 H GLU A 44 -1.287 -10.106 -3.545 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.982 -12.170 -3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.753 -11.931 -1.934 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.497 -13.453 -2.381 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.281 -11.650 -4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.721 -12.736 -3.536 1.00 0.00 H new ATOM 669 N GLN A 45 -3.325 -11.089 -0.890 1.00 0.00 N ATOM 670 CA GLN A 45 -4.205 -11.124 0.273 1.00 0.00 C ATOM 671 C GLN A 45 -4.729 -9.729 0.600 1.00 0.00 C ATOM 672 O GLN A 45 -5.060 -9.433 1.749 1.00 0.00 O ATOM 673 CB GLN A 45 -3.467 -11.701 1.481 1.00 0.00 C ATOM 674 CG GLN A 45 -2.352 -10.805 1.998 1.00 0.00 C ATOM 675 CD GLN A 45 -1.535 -11.463 3.092 1.00 0.00 C ATOM 676 OE1 GLN A 45 -1.995 -12.396 3.751 1.00 0.00 O ATOM 677 NE2 GLN A 45 -0.314 -10.979 3.291 1.00 0.00 N ATOM 0 H GLN A 45 -2.545 -10.436 -0.810 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.054 -11.765 0.036 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.183 -11.876 2.284 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.047 -12.670 1.211 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.695 -10.535 1.171 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.782 -9.879 2.378 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.027 -10.205 2.721 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.283 -11.382 4.013 1.00 0.00 H new ATOM 686 N CYS A 46 -4.802 -8.876 -0.416 1.00 0.00 N ATOM 687 CA CYS A 46 -5.285 -7.512 -0.237 1.00 0.00 C ATOM 688 C CYS A 46 -6.733 -7.507 0.245 1.00 0.00 C ATOM 689 O CYS A 46 -7.664 -7.615 -0.553 1.00 0.00 O ATOM 690 CB CYS A 46 -5.169 -6.732 -1.548 1.00 0.00 C ATOM 691 SG CYS A 46 -6.230 -5.253 -1.629 1.00 0.00 S ATOM 0 H CYS A 46 -4.533 -9.105 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.667 -7.030 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.131 -6.430 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.423 -7.394 -2.376 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.772 -4.346 -0.818 1.00 0.00 H new