USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 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 161:sc= -0.459 USER MOD Set 1.2: A 29 CYS SG : rot -89:sc= -2.39 USER MOD Set 1.3: A 42 HIS : no HE2:sc= -6.1! C(o=-8.9!,f=-11!) USER MOD Set 1.4: A 46 CYS SG : rot 180:sc= 0.0225 USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= -1.09 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= -0.14 USER MOD Set 2.3: A 34 CYS SG : rot -124:sc= 2.39 USER MOD Set 2.4: A 38 CYS SG : rot 136:sc= -0.744 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc=-0.00622 (180deg=-0.175) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 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+ 176:sc= 0 (180deg=-0.00863) USER MOD Single : A 45 GLN : amide:sc= -0.025 X(o=-0.025,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 4.000 6.756 7.640 1.00 0.00 N ATOM 144 CA VAL A 13 4.000 5.326 7.356 1.00 0.00 C ATOM 145 C VAL A 13 4.856 5.010 6.134 1.00 0.00 C ATOM 146 O VAL A 13 5.015 5.842 5.241 1.00 0.00 O ATOM 147 CB VAL A 13 2.572 4.801 7.118 1.00 0.00 C ATOM 148 CG1 VAL A 13 2.119 5.107 5.699 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.501 3.307 7.399 1.00 0.00 C ATOM 0 HA VAL A 13 4.420 4.829 8.230 1.00 0.00 H new ATOM 0 HB VAL A 13 1.897 5.310 7.806 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.108 4.728 5.550 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.130 6.185 5.538 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.794 4.627 4.990 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.485 2.952 7.226 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.187 2.779 6.737 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.780 3.118 8.436 1.00 0.00 H new ATOM 159 N VAL A 14 5.406 3.800 6.101 1.00 0.00 N ATOM 160 CA VAL A 14 6.245 3.371 4.989 1.00 0.00 C ATOM 161 C VAL A 14 5.781 2.029 4.436 1.00 0.00 C ATOM 162 O VAL A 14 4.985 1.328 5.062 1.00 0.00 O ATOM 163 CB VAL A 14 7.722 3.257 5.411 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.272 4.620 5.803 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.874 2.263 6.552 1.00 0.00 C ATOM 0 H VAL A 14 5.285 3.099 6.832 1.00 0.00 H new ATOM 0 HA VAL A 14 6.154 4.131 4.213 1.00 0.00 H new ATOM 0 HB VAL A 14 8.298 2.891 4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.316 4.520 6.098 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.198 5.300 4.954 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.696 5.018 6.638 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.924 2.195 6.838 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.286 2.598 7.407 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.521 1.283 6.230 1.00 0.00 H new ATOM 175 N CYS A 15 6.284 1.674 3.258 1.00 0.00 N ATOM 176 CA CYS A 15 5.921 0.415 2.618 1.00 0.00 C ATOM 177 C CYS A 15 5.888 -0.721 3.636 1.00 0.00 C ATOM 178 O CYS A 15 6.875 -0.983 4.324 1.00 0.00 O ATOM 179 CB CYS A 15 6.911 0.084 1.500 1.00 0.00 C ATOM 180 SG CYS A 15 6.340 -1.220 0.364 1.00 0.00 S ATOM 0 H CYS A 15 6.945 2.241 2.727 1.00 0.00 H new ATOM 0 HA CYS A 15 4.925 0.526 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.111 0.989 0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.856 -0.226 1.946 1.00 0.00 H new ATOM 0 HG CYS A 15 6.946 -1.095 -0.779 1.00 0.00 H new ATOM 185 N VAL A 16 4.745 -1.394 3.726 1.00 0.00 N ATOM 186 CA VAL A 16 4.582 -2.504 4.658 1.00 0.00 C ATOM 187 C VAL A 16 5.242 -3.770 4.125 1.00 0.00 C ATOM 188 O VAL A 16 4.994 -4.869 4.624 1.00 0.00 O ATOM 189 CB VAL A 16 3.094 -2.791 4.935 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.457 -1.631 5.685 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.354 -3.066 3.634 1.00 0.00 C ATOM 0 H VAL A 16 3.918 -1.190 3.165 1.00 0.00 H new ATOM 0 HA VAL A 16 5.067 -2.209 5.589 1.00 0.00 H new ATOM 0 HB VAL A 16 3.024 -3.680 5.562 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.406 -1.852 5.872 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.972 -1.485 6.635 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.536 -0.723 5.087 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.304 -3.267 3.848 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.431 -2.197 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.796 -3.932 3.140 1.00 0.00 H new ATOM 201 N ILE A 17 6.083 -3.610 3.109 1.00 0.00 N ATOM 202 CA ILE A 17 6.780 -4.741 2.509 1.00 0.00 C ATOM 203 C ILE A 17 8.292 -4.579 2.624 1.00 0.00 C ATOM 204 O ILE A 17 8.981 -5.445 3.163 1.00 0.00 O ATOM 205 CB ILE A 17 6.405 -4.911 1.025 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.886 -4.848 0.850 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.952 -6.224 0.487 1.00 0.00 C ATOM 208 CD1 ILE A 17 4.143 -5.897 1.646 1.00 0.00 C ATOM 0 H ILE A 17 6.298 -2.708 2.684 1.00 0.00 H new ATOM 0 HA ILE A 17 6.469 -5.630 3.058 1.00 0.00 H new ATOM 0 HB ILE A 17 6.851 -4.095 0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.535 -3.860 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.645 -4.966 -0.206 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.678 -6.329 -0.563 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.038 -6.232 0.582 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.532 -7.053 1.056 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.072 -5.793 1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.466 -6.889 1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.355 -5.766 2.707 1.00 0.00 H new ATOM 220 N CYS A 18 8.802 -3.462 2.115 1.00 0.00 N ATOM 221 CA CYS A 18 10.233 -3.184 2.162 1.00 0.00 C ATOM 222 C CYS A 18 10.538 -2.068 3.157 1.00 0.00 C ATOM 223 O CYS A 18 11.681 -1.896 3.583 1.00 0.00 O ATOM 224 CB CYS A 18 10.743 -2.797 0.773 1.00 0.00 C ATOM 225 SG CYS A 18 10.086 -1.215 0.152 1.00 0.00 S ATOM 0 H CYS A 18 8.246 -2.735 1.665 1.00 0.00 H new ATOM 0 HA CYS A 18 10.744 -4.089 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.831 -2.740 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.483 -3.587 0.069 1.00 0.00 H new ATOM 0 HG CYS A 18 8.787 -1.241 0.188 1.00 0.00 H new ATOM 230 N LEU A 19 9.508 -1.313 3.524 1.00 0.00 N ATOM 231 CA LEU A 19 9.665 -0.213 4.470 1.00 0.00 C ATOM 232 C LEU A 19 10.454 0.934 3.845 1.00 0.00 C ATOM 233 O LEU A 19 11.446 1.395 4.408 1.00 0.00 O ATOM 234 CB LEU A 19 10.368 -0.701 5.737 1.00 0.00 C ATOM 235 CG LEU A 19 9.819 -1.985 6.358 1.00 0.00 C ATOM 236 CD1 LEU A 19 10.753 -2.496 7.444 1.00 0.00 C ATOM 237 CD2 LEU A 19 8.423 -1.752 6.919 1.00 0.00 C ATOM 0 H LEU A 19 8.556 -1.442 3.181 1.00 0.00 H new ATOM 0 HA LEU A 19 8.673 0.154 4.732 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.422 -0.855 5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.317 0.091 6.484 1.00 0.00 H new ATOM 0 HG LEU A 19 9.754 -2.743 5.578 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.345 -3.411 7.874 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.733 -2.703 7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.852 -1.741 8.224 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.048 -2.677 7.357 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.463 -0.978 7.685 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.757 -1.434 6.117 1.00 0.00 H new ATOM 249 N GLU A 20 10.004 1.390 2.681 1.00 0.00 N ATOM 250 CA GLU A 20 10.668 2.484 1.981 1.00 0.00 C ATOM 251 C GLU A 20 9.657 3.530 1.523 1.00 0.00 C ATOM 252 O GLU A 20 8.468 3.242 1.385 1.00 0.00 O ATOM 253 CB GLU A 20 11.448 1.950 0.778 1.00 0.00 C ATOM 254 CG GLU A 20 12.543 0.965 1.150 1.00 0.00 C ATOM 255 CD GLU A 20 13.566 0.785 0.045 1.00 0.00 C ATOM 256 OE1 GLU A 20 14.281 1.760 -0.267 1.00 0.00 O ATOM 257 OE2 GLU A 20 13.651 -0.332 -0.507 1.00 0.00 O ATOM 0 H GLU A 20 9.183 1.019 2.203 1.00 0.00 H new ATOM 0 HA GLU A 20 11.363 2.956 2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.753 1.466 0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.892 2.789 0.243 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.046 1.311 2.053 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.094 -0.000 1.385 1.00 0.00 H new ATOM 264 N LYS A 21 10.138 4.747 1.289 1.00 0.00 N ATOM 265 CA LYS A 21 9.278 5.837 0.846 1.00 0.00 C ATOM 266 C LYS A 21 8.261 5.346 -0.180 1.00 0.00 C ATOM 267 O LYS A 21 8.567 5.171 -1.359 1.00 0.00 O ATOM 268 CB LYS A 21 10.119 6.966 0.245 1.00 0.00 C ATOM 269 CG LYS A 21 9.296 8.030 -0.459 1.00 0.00 C ATOM 270 CD LYS A 21 10.116 9.279 -0.734 1.00 0.00 C ATOM 271 CE LYS A 21 9.230 10.458 -1.104 1.00 0.00 C ATOM 272 NZ LYS A 21 9.946 11.442 -1.962 1.00 0.00 N ATOM 0 H LYS A 21 11.119 5.002 1.399 1.00 0.00 H new ATOM 0 HA LYS A 21 8.739 6.216 1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.702 7.435 1.038 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.830 6.540 -0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.912 7.632 -1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.433 8.288 0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.707 9.529 0.147 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.819 9.083 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.345 10.097 -1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.885 10.952 -0.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.308 12.231 -2.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.777 11.806 -1.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.254 10.978 -2.840 1.00 0.00 H new ATOM 286 N PRO A 22 7.020 5.119 0.278 1.00 0.00 N ATOM 287 CA PRO A 22 5.933 4.647 -0.584 1.00 0.00 C ATOM 288 C PRO A 22 5.477 5.710 -1.578 1.00 0.00 C ATOM 289 O PRO A 22 4.880 6.717 -1.196 1.00 0.00 O ATOM 290 CB PRO A 22 4.811 4.324 0.405 1.00 0.00 C ATOM 291 CG PRO A 22 5.087 5.188 1.587 1.00 0.00 C ATOM 292 CD PRO A 22 6.584 5.306 1.672 1.00 0.00 C ATOM 0 HA PRO A 22 6.238 3.798 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.832 4.540 -0.023 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.815 3.268 0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.624 6.168 1.471 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.678 4.748 2.496 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.889 6.277 2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.010 4.550 2.331 1.00 0.00 H new ATOM 300 N LYS A 23 5.762 5.481 -2.855 1.00 0.00 N ATOM 301 CA LYS A 23 5.381 6.418 -3.905 1.00 0.00 C ATOM 302 C LYS A 23 3.870 6.413 -4.116 1.00 0.00 C ATOM 303 O LYS A 23 3.259 7.461 -4.326 1.00 0.00 O ATOM 304 CB LYS A 23 6.091 6.066 -5.214 1.00 0.00 C ATOM 305 CG LYS A 23 7.520 6.574 -5.287 1.00 0.00 C ATOM 306 CD LYS A 23 8.344 5.780 -6.286 1.00 0.00 C ATOM 307 CE LYS A 23 8.749 4.426 -5.724 1.00 0.00 C ATOM 308 NZ LYS A 23 9.779 4.554 -4.656 1.00 0.00 N ATOM 0 H LYS A 23 6.256 4.653 -3.188 1.00 0.00 H new ATOM 0 HA LYS A 23 5.683 7.418 -3.593 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.093 4.983 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.524 6.480 -6.048 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.519 7.627 -5.570 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.981 6.510 -4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.770 5.638 -7.201 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.236 6.345 -6.554 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.870 3.922 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.136 3.800 -6.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.223 3.628 -4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.504 5.237 -4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.330 4.886 -3.779 1.00 0.00 H new ATOM 322 N TYR A 24 3.274 5.227 -4.058 1.00 0.00 N ATOM 323 CA TYR A 24 1.834 5.086 -4.244 1.00 0.00 C ATOM 324 C TYR A 24 1.236 4.162 -3.188 1.00 0.00 C ATOM 325 O TYR A 24 1.958 3.575 -2.381 1.00 0.00 O ATOM 326 CB TYR A 24 1.530 4.545 -5.642 1.00 0.00 C ATOM 327 CG TYR A 24 2.522 4.991 -6.693 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.698 4.284 -6.911 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.283 6.119 -7.467 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.607 4.688 -7.870 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.186 6.530 -8.429 1.00 0.00 C ATOM 332 CZ TYR A 24 4.346 5.811 -8.626 1.00 0.00 C ATOM 333 OH TYR A 24 5.248 6.218 -9.582 1.00 0.00 O ATOM 0 H TYR A 24 3.765 4.350 -3.884 1.00 0.00 H new ATOM 0 HA TYR A 24 1.381 6.072 -4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.517 3.456 -5.606 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.531 4.866 -5.938 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.905 3.404 -6.321 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.376 6.685 -7.314 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.517 4.127 -8.026 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.984 7.409 -9.023 1.00 0.00 H new ATOM 0 HH TYR A 24 4.913 7.025 -10.026 1.00 0.00 H new ATOM 343 N ARG A 25 -0.087 4.038 -3.200 1.00 0.00 N ATOM 344 CA ARG A 25 -0.783 3.187 -2.243 1.00 0.00 C ATOM 345 C ARG A 25 -1.859 2.357 -2.937 1.00 0.00 C ATOM 346 O ARG A 25 -2.304 2.690 -4.036 1.00 0.00 O ATOM 347 CB ARG A 25 -1.412 4.035 -1.136 1.00 0.00 C ATOM 348 CG ARG A 25 -0.456 4.363 -0.002 1.00 0.00 C ATOM 349 CD ARG A 25 -1.106 5.269 1.031 1.00 0.00 C ATOM 350 NE ARG A 25 -0.176 5.647 2.092 1.00 0.00 N ATOM 351 CZ ARG A 25 -0.307 6.745 2.828 1.00 0.00 C ATOM 352 NH1 ARG A 25 -1.325 7.568 2.621 1.00 0.00 N ATOM 353 NH2 ARG A 25 0.581 7.020 3.775 1.00 0.00 N ATOM 0 H ARG A 25 -0.698 4.516 -3.862 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.054 2.509 -1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.782 4.965 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.275 3.506 -0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.128 3.440 0.477 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.434 4.848 -0.404 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.480 6.167 0.540 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.967 4.762 1.467 1.00 0.00 H new ATOM 0 HE ARG A 25 0.618 5.034 2.278 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.010 7.359 1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.423 8.410 3.188 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.365 6.388 3.938 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.480 7.863 4.340 1.00 0.00 H new ATOM 367 N CYS A 26 -2.274 1.274 -2.288 1.00 0.00 N ATOM 368 CA CYS A 26 -3.297 0.395 -2.841 1.00 0.00 C ATOM 369 C CYS A 26 -4.646 1.106 -2.909 1.00 0.00 C ATOM 370 O CYS A 26 -5.160 1.613 -1.912 1.00 0.00 O ATOM 371 CB CYS A 26 -3.420 -0.875 -1.997 1.00 0.00 C ATOM 372 SG CYS A 26 -4.626 -2.080 -2.638 1.00 0.00 S ATOM 0 H CYS A 26 -1.917 0.984 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.997 0.123 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.442 -1.353 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.704 -0.598 -0.982 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.385 -3.250 -2.126 1.00 0.00 H new ATOM 377 N PRO A 27 -5.235 1.144 -4.114 1.00 0.00 N ATOM 378 CA PRO A 27 -6.531 1.789 -4.342 1.00 0.00 C ATOM 379 C PRO A 27 -7.681 1.023 -3.696 1.00 0.00 C ATOM 380 O PRO A 27 -8.850 1.311 -3.948 1.00 0.00 O ATOM 381 CB PRO A 27 -6.671 1.778 -5.866 1.00 0.00 C ATOM 382 CG PRO A 27 -5.828 0.634 -6.315 1.00 0.00 C ATOM 383 CD PRO A 27 -4.680 0.561 -5.347 1.00 0.00 C ATOM 0 HA PRO A 27 -6.572 2.786 -3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.710 1.646 -6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.329 2.717 -6.302 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.398 -0.295 -6.315 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.471 0.788 -7.333 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.350 -0.466 -5.192 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.817 1.123 -5.704 1.00 0.00 H new ATOM 391 N ALA A 28 -7.340 0.047 -2.861 1.00 0.00 N ATOM 392 CA ALA A 28 -8.344 -0.759 -2.177 1.00 0.00 C ATOM 393 C ALA A 28 -8.328 -0.497 -0.675 1.00 0.00 C ATOM 394 O ALA A 28 -9.271 0.072 -0.124 1.00 0.00 O ATOM 395 CB ALA A 28 -8.117 -2.237 -2.460 1.00 0.00 C ATOM 0 H ALA A 28 -6.376 -0.205 -2.642 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.325 -0.474 -2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.874 -2.827 -1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.187 -2.417 -3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.127 -2.527 -2.107 1.00 0.00 H new ATOM 401 N CYS A 29 -7.252 -0.916 -0.018 1.00 0.00 N ATOM 402 CA CYS A 29 -7.114 -0.728 1.421 1.00 0.00 C ATOM 403 C CYS A 29 -6.292 0.520 1.730 1.00 0.00 C ATOM 404 O CYS A 29 -6.274 0.999 2.864 1.00 0.00 O ATOM 405 CB CYS A 29 -6.456 -1.955 2.056 1.00 0.00 C ATOM 406 SG CYS A 29 -5.111 -2.676 1.061 1.00 0.00 S ATOM 0 H CYS A 29 -6.463 -1.388 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.111 -0.599 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.062 -1.677 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.218 -2.716 2.224 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.601 -3.561 0.245 1.00 0.00 H new ATOM 411 N ARG A 30 -5.613 1.041 0.714 1.00 0.00 N ATOM 412 CA ARG A 30 -4.788 2.232 0.876 1.00 0.00 C ATOM 413 C ARG A 30 -3.527 1.916 1.675 1.00 0.00 C ATOM 414 O ARG A 30 -3.245 2.554 2.689 1.00 0.00 O ATOM 415 CB ARG A 30 -5.583 3.337 1.575 1.00 0.00 C ATOM 416 CG ARG A 30 -6.922 3.632 0.919 1.00 0.00 C ATOM 417 CD ARG A 30 -6.746 4.364 -0.402 1.00 0.00 C ATOM 418 NE ARG A 30 -7.948 5.102 -0.782 1.00 0.00 N ATOM 419 CZ ARG A 30 -7.936 6.161 -1.584 1.00 0.00 C ATOM 420 NH1 ARG A 30 -6.792 6.603 -2.088 1.00 0.00 N ATOM 421 NH2 ARG A 30 -9.071 6.780 -1.884 1.00 0.00 N ATOM 0 H ARG A 30 -5.618 0.657 -0.231 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.493 2.576 -0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.752 3.050 2.613 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.986 4.249 1.589 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.459 2.699 0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.533 4.234 1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.906 5.054 -0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.499 3.646 -1.184 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.845 4.787 -0.412 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.918 6.130 -1.860 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.786 7.416 -2.703 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.953 6.443 -1.499 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.061 7.593 -2.500 1.00 0.00 H new ATOM 435 N VAL A 31 -2.772 0.925 1.210 1.00 0.00 N ATOM 436 CA VAL A 31 -1.540 0.524 1.880 1.00 0.00 C ATOM 437 C VAL A 31 -0.319 1.111 1.182 1.00 0.00 C ATOM 438 O VAL A 31 -0.305 1.315 -0.032 1.00 0.00 O ATOM 439 CB VAL A 31 -1.402 -1.009 1.929 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.307 -1.593 3.004 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.716 -1.616 0.570 1.00 0.00 C ATOM 0 H VAL A 31 -2.992 0.386 0.373 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.593 0.910 2.898 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.371 -1.255 2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.196 -2.677 3.024 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.030 -1.182 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.344 -1.339 2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.613 -2.700 0.623 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.737 -1.362 0.285 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.023 -1.222 -0.173 1.00 0.00 H new ATOM 451 N PRO A 32 0.734 1.389 1.966 1.00 0.00 N ATOM 452 CA PRO A 32 1.981 1.956 1.444 1.00 0.00 C ATOM 453 C PRO A 32 2.757 0.961 0.589 1.00 0.00 C ATOM 454 O PRO A 32 3.103 -0.129 1.046 1.00 0.00 O ATOM 455 CB PRO A 32 2.769 2.302 2.710 1.00 0.00 C ATOM 456 CG PRO A 32 2.240 1.378 3.751 1.00 0.00 C ATOM 457 CD PRO A 32 0.787 1.171 3.421 1.00 0.00 C ATOM 0 HA PRO A 32 1.799 2.810 0.791 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.839 2.159 2.561 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.623 3.344 2.995 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.781 0.431 3.744 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.357 1.804 4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.453 0.169 3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 32 0.149 1.874 3.956 1.00 0.00 H new ATOM 465 N TYR A 33 3.028 1.342 -0.655 1.00 0.00 N ATOM 466 CA TYR A 33 3.761 0.481 -1.575 1.00 0.00 C ATOM 467 C TYR A 33 4.576 1.310 -2.563 1.00 0.00 C ATOM 468 O TYR A 33 4.038 2.166 -3.266 1.00 0.00 O ATOM 469 CB TYR A 33 2.796 -0.431 -2.333 1.00 0.00 C ATOM 470 CG TYR A 33 2.367 0.120 -3.674 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.264 0.202 -4.732 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.065 0.558 -3.883 1.00 0.00 C ATOM 473 CE1 TYR A 33 2.877 0.706 -5.959 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.669 1.062 -5.107 1.00 0.00 C ATOM 475 CZ TYR A 33 1.578 1.134 -6.141 1.00 0.00 C ATOM 476 OH TYR A 33 1.189 1.636 -7.362 1.00 0.00 O ATOM 0 H TYR A 33 2.751 2.241 -1.049 1.00 0.00 H new ATOM 0 HA TYR A 33 4.446 -0.133 -0.990 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.269 -1.401 -2.483 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.911 -0.599 -1.719 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.281 -0.134 -4.593 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.350 0.504 -3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.587 0.765 -6.771 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.347 1.398 -5.253 1.00 0.00 H new ATOM 0 HH TYR A 33 0.244 1.892 -7.324 1.00 0.00 H new ATOM 486 N CYS A 34 5.878 1.049 -2.612 1.00 0.00 N ATOM 487 CA CYS A 34 6.770 1.769 -3.513 1.00 0.00 C ATOM 488 C CYS A 34 6.412 1.491 -4.970 1.00 0.00 C ATOM 489 O CYS A 34 5.881 2.356 -5.666 1.00 0.00 O ATOM 490 CB CYS A 34 8.224 1.373 -3.249 1.00 0.00 C ATOM 491 SG CYS A 34 8.461 -0.399 -2.899 1.00 0.00 S ATOM 0 H CYS A 34 6.339 0.343 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 34 6.651 2.836 -3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.826 1.645 -4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.600 1.952 -2.406 1.00 0.00 H new ATOM 0 HG CYS A 34 9.066 -0.539 -1.757 1.00 0.00 H new ATOM 496 N SER A 35 6.707 0.277 -5.424 1.00 0.00 N ATOM 497 CA SER A 35 6.419 -0.116 -6.799 1.00 0.00 C ATOM 498 C SER A 35 5.421 -1.269 -6.838 1.00 0.00 C ATOM 499 O SER A 35 5.041 -1.811 -5.800 1.00 0.00 O ATOM 500 CB SER A 35 7.709 -0.518 -7.517 1.00 0.00 C ATOM 501 OG SER A 35 8.373 0.616 -8.048 1.00 0.00 O ATOM 0 H SER A 35 7.145 -0.451 -4.860 1.00 0.00 H new ATOM 0 HA SER A 35 5.978 0.740 -7.310 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.369 -1.037 -6.822 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.479 -1.218 -8.321 1.00 0.00 H new ATOM 0 HG SER A 35 9.195 0.332 -8.500 1.00 0.00 H new ATOM 507 N VAL A 36 5.001 -1.640 -8.043 1.00 0.00 N ATOM 508 CA VAL A 36 4.049 -2.729 -8.219 1.00 0.00 C ATOM 509 C VAL A 36 4.546 -4.007 -7.553 1.00 0.00 C ATOM 510 O VAL A 36 3.767 -4.756 -6.964 1.00 0.00 O ATOM 511 CB VAL A 36 3.786 -3.010 -9.711 1.00 0.00 C ATOM 512 CG1 VAL A 36 4.919 -3.831 -10.307 1.00 0.00 C ATOM 513 CG2 VAL A 36 2.451 -3.716 -9.893 1.00 0.00 C ATOM 0 H VAL A 36 5.306 -1.202 -8.912 1.00 0.00 H new ATOM 0 HA VAL A 36 3.118 -2.414 -7.746 1.00 0.00 H new ATOM 0 HB VAL A 36 3.742 -2.058 -10.240 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.716 -4.020 -11.361 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.856 -3.282 -10.210 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.998 -4.780 -9.777 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.282 -3.907 -10.953 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.463 -4.662 -9.352 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.650 -3.086 -9.505 1.00 0.00 H new ATOM 523 N VAL A 37 5.849 -4.250 -7.650 1.00 0.00 N ATOM 524 CA VAL A 37 6.452 -5.437 -7.055 1.00 0.00 C ATOM 525 C VAL A 37 5.918 -5.678 -5.648 1.00 0.00 C ATOM 526 O VAL A 37 5.327 -6.721 -5.366 1.00 0.00 O ATOM 527 CB VAL A 37 7.986 -5.318 -6.996 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.592 -6.544 -6.330 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.559 -5.122 -8.392 1.00 0.00 C ATOM 0 H VAL A 37 6.508 -3.641 -8.135 1.00 0.00 H new ATOM 0 HA VAL A 37 6.185 -6.280 -7.692 1.00 0.00 H new ATOM 0 HB VAL A 37 8.242 -4.445 -6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.677 -6.442 -6.298 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.206 -6.635 -5.315 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.329 -7.435 -6.900 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.644 -5.040 -8.332 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.294 -5.975 -9.017 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.150 -4.211 -8.829 1.00 0.00 H new ATOM 539 N CYS A 38 6.129 -4.706 -4.766 1.00 0.00 N ATOM 540 CA CYS A 38 5.669 -4.811 -3.387 1.00 0.00 C ATOM 541 C CYS A 38 4.150 -4.945 -3.328 1.00 0.00 C ATOM 542 O CYS A 38 3.605 -5.563 -2.414 1.00 0.00 O ATOM 543 CB CYS A 38 6.116 -3.588 -2.584 1.00 0.00 C ATOM 544 SG CYS A 38 7.799 -3.722 -1.900 1.00 0.00 S ATOM 0 H CYS A 38 6.616 -3.836 -4.983 1.00 0.00 H new ATOM 0 HA CYS A 38 6.112 -5.706 -2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.065 -2.708 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.414 -3.428 -1.765 1.00 0.00 H new ATOM 0 HG CYS A 38 8.433 -2.602 -2.084 1.00 0.00 H new ATOM 549 N PHE A 39 3.472 -4.360 -4.311 1.00 0.00 N ATOM 550 CA PHE A 39 2.016 -4.412 -4.371 1.00 0.00 C ATOM 551 C PHE A 39 1.536 -5.826 -4.686 1.00 0.00 C ATOM 552 O PHE A 39 0.565 -6.307 -4.101 1.00 0.00 O ATOM 553 CB PHE A 39 1.493 -3.437 -5.428 1.00 0.00 C ATOM 554 CG PHE A 39 0.022 -3.576 -5.696 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.892 -3.542 -4.655 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.447 -3.742 -6.989 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.246 -3.669 -4.899 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.800 -3.869 -7.239 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.701 -3.834 -6.192 1.00 0.00 C ATOM 0 H PHE A 39 3.908 -3.845 -5.076 1.00 0.00 H new ATOM 0 HA PHE A 39 1.626 -4.123 -3.395 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.700 -2.417 -5.104 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.040 -3.594 -6.358 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.542 -3.415 -3.641 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.253 -3.772 -7.811 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.948 -3.639 -4.079 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.153 -3.996 -8.252 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.759 -3.935 -6.385 1.00 0.00 H new ATOM 569 N ARG A 40 2.222 -6.485 -5.613 1.00 0.00 N ATOM 570 CA ARG A 40 1.865 -7.843 -6.007 1.00 0.00 C ATOM 571 C ARG A 40 1.791 -8.760 -4.791 1.00 0.00 C ATOM 572 O ARG A 40 0.842 -9.530 -4.636 1.00 0.00 O ATOM 573 CB ARG A 40 2.882 -8.389 -7.011 1.00 0.00 C ATOM 574 CG ARG A 40 2.954 -7.590 -8.302 1.00 0.00 C ATOM 575 CD ARG A 40 3.773 -8.313 -9.360 1.00 0.00 C ATOM 576 NE ARG A 40 5.153 -8.526 -8.933 1.00 0.00 N ATOM 577 CZ ARG A 40 6.129 -8.892 -9.756 1.00 0.00 C ATOM 578 NH1 ARG A 40 5.877 -9.085 -11.043 1.00 0.00 N ATOM 579 NH2 ARG A 40 7.360 -9.065 -9.292 1.00 0.00 N ATOM 0 H ARG A 40 3.028 -6.101 -6.106 1.00 0.00 H new ATOM 0 HA ARG A 40 0.882 -7.812 -6.477 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.868 -8.401 -6.546 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.628 -9.422 -7.247 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.946 -7.413 -8.678 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.396 -6.614 -8.103 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.310 -9.274 -9.582 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.765 -7.734 -10.283 1.00 0.00 H new ATOM 0 HE ARG A 40 5.380 -8.386 -7.948 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.932 -8.952 -11.403 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.628 -9.366 -11.673 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.557 -8.917 -8.302 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.109 -9.346 -9.925 1.00 0.00 H new ATOM 593 N LYS A 41 2.799 -8.675 -3.929 1.00 0.00 N ATOM 594 CA LYS A 41 2.849 -9.496 -2.726 1.00 0.00 C ATOM 595 C LYS A 41 1.615 -9.267 -1.858 1.00 0.00 C ATOM 596 O LYS A 41 1.093 -10.198 -1.245 1.00 0.00 O ATOM 597 CB LYS A 41 4.114 -9.184 -1.923 1.00 0.00 C ATOM 598 CG LYS A 41 5.332 -9.970 -2.378 1.00 0.00 C ATOM 599 CD LYS A 41 5.926 -9.390 -3.651 1.00 0.00 C ATOM 600 CE LYS A 41 6.733 -10.429 -4.413 1.00 0.00 C ATOM 601 NZ LYS A 41 7.367 -9.855 -5.632 1.00 0.00 N ATOM 0 H LYS A 41 3.593 -8.045 -4.042 1.00 0.00 H new ATOM 0 HA LYS A 41 2.868 -10.542 -3.032 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.330 -8.118 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.928 -9.396 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.084 -9.966 -1.589 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.053 -11.010 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.126 -9.011 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.565 -8.542 -3.402 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.505 -10.839 -3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.083 -11.257 -4.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.908 -10.595 -6.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.630 -9.487 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.007 -9.082 -5.359 1.00 0.00 H new ATOM 615 N HIS A 42 1.153 -8.021 -1.813 1.00 0.00 N ATOM 616 CA HIS A 42 -0.022 -7.671 -1.022 1.00 0.00 C ATOM 617 C HIS A 42 -1.302 -8.108 -1.727 1.00 0.00 C ATOM 618 O HIS A 42 -2.055 -8.935 -1.213 1.00 0.00 O ATOM 619 CB HIS A 42 -0.058 -6.164 -0.764 1.00 0.00 C ATOM 620 CG HIS A 42 -1.444 -5.608 -0.656 1.00 0.00 C ATOM 621 ND1 HIS A 42 -2.214 -5.720 0.483 1.00 0.00 N ATOM 622 CD2 HIS A 42 -2.198 -4.929 -1.552 1.00 0.00 C ATOM 623 CE1 HIS A 42 -3.382 -5.137 0.282 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.398 -4.649 -0.946 1.00 0.00 N ATOM 0 H HIS A 42 1.573 -7.238 -2.314 1.00 0.00 H new ATOM 0 HA HIS A 42 0.044 -8.195 -0.068 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.484 -5.948 0.157 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.468 -5.653 -1.570 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.926 -6.181 1.346 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.909 -4.658 -2.557 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -4.187 -5.070 0.999 1.00 0.00 H new ATOM 632 N LYS A 43 -1.543 -7.548 -2.908 1.00 0.00 N ATOM 633 CA LYS A 43 -2.731 -7.880 -3.685 1.00 0.00 C ATOM 634 C LYS A 43 -3.113 -9.344 -3.497 1.00 0.00 C ATOM 635 O LYS A 43 -4.293 -9.692 -3.495 1.00 0.00 O ATOM 636 CB LYS A 43 -2.493 -7.590 -5.169 1.00 0.00 C ATOM 637 CG LYS A 43 -3.688 -7.908 -6.050 1.00 0.00 C ATOM 638 CD LYS A 43 -4.753 -6.828 -5.956 1.00 0.00 C ATOM 639 CE LYS A 43 -5.656 -6.828 -7.180 1.00 0.00 C ATOM 640 NZ LYS A 43 -6.422 -8.099 -7.304 1.00 0.00 N ATOM 0 H LYS A 43 -0.930 -6.861 -3.348 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.553 -7.260 -3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.234 -6.538 -5.288 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.636 -8.170 -5.511 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.361 -8.009 -7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.114 -8.867 -5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.353 -6.984 -5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.276 -5.853 -5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.350 -5.990 -7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.053 -6.678 -8.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.075 -8.034 -8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.762 -8.889 -7.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.965 -8.264 -6.432 1.00 0.00 H new ATOM 654 N GLU A 44 -2.106 -10.198 -3.337 1.00 0.00 N ATOM 655 CA GLU A 44 -2.338 -11.625 -3.148 1.00 0.00 C ATOM 656 C GLU A 44 -3.514 -11.864 -2.205 1.00 0.00 C ATOM 657 O GLU A 44 -4.407 -12.658 -2.501 1.00 0.00 O ATOM 658 CB GLU A 44 -1.081 -12.299 -2.594 1.00 0.00 C ATOM 659 CG GLU A 44 0.024 -12.466 -3.623 1.00 0.00 C ATOM 660 CD GLU A 44 1.040 -13.518 -3.224 1.00 0.00 C ATOM 661 OE1 GLU A 44 1.836 -13.254 -2.299 1.00 0.00 O ATOM 662 OE2 GLU A 44 1.038 -14.606 -3.836 1.00 0.00 O ATOM 0 H GLU A 44 -1.123 -9.926 -3.335 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.578 -12.060 -4.118 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.702 -11.711 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.349 -13.279 -2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.416 -12.737 -4.582 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.531 -11.512 -3.764 1.00 0.00 H new ATOM 669 N GLN A 45 -3.506 -11.172 -1.070 1.00 0.00 N ATOM 670 CA GLN A 45 -4.571 -11.311 -0.084 1.00 0.00 C ATOM 671 C GLN A 45 -5.105 -9.945 0.335 1.00 0.00 C ATOM 672 O GLN A 45 -5.611 -9.779 1.445 1.00 0.00 O ATOM 673 CB GLN A 45 -4.064 -12.072 1.142 1.00 0.00 C ATOM 674 CG GLN A 45 -3.754 -13.534 0.865 1.00 0.00 C ATOM 675 CD GLN A 45 -3.844 -14.395 2.109 1.00 0.00 C ATOM 676 OE1 GLN A 45 -2.842 -14.934 2.580 1.00 0.00 O ATOM 677 NE2 GLN A 45 -5.050 -14.530 2.650 1.00 0.00 N ATOM 0 H GLN A 45 -2.774 -10.510 -0.811 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.384 -11.875 -0.541 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.165 -11.583 1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.812 -12.011 1.932 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.448 -13.913 0.115 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.752 -13.616 0.443 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.854 -14.066 2.227 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.172 -15.098 3.488 1.00 0.00 H new ATOM 686 N CYS A 46 -4.989 -8.970 -0.560 1.00 0.00 N ATOM 687 CA CYS A 46 -5.459 -7.618 -0.283 1.00 0.00 C ATOM 688 C CYS A 46 -6.842 -7.644 0.362 1.00 0.00 C ATOM 689 O CYS A 46 -7.814 -8.087 -0.248 1.00 0.00 O ATOM 690 CB CYS A 46 -5.502 -6.796 -1.573 1.00 0.00 C ATOM 691 SG CYS A 46 -6.585 -5.334 -1.488 1.00 0.00 S ATOM 0 H CYS A 46 -4.573 -9.091 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.761 -7.153 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.491 -6.472 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.838 -7.437 -2.388 1.00 0.00 H new ATOM 0 HG CYS A 46 -6.553 -4.704 -2.624 1.00 0.00 H new