USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 339 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 40 CYS SG : rot 180:sc= 0.0801 USER MOD Set 1.2: A 43 CYS SG : rot -34:sc= 1.43 USER MOD Set 1.3: A 45 ASN : amide:sc= 1.38 K(o=2.9,f=1.8) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0855 USER MOD Single : A 14 CYS SG : rot 150:sc= -0.212 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -150:sc= 0 (180deg=-0.0796) USER MOD Single : A 39 HIS : no HE2:sc= 0.543 K(o=0.54,f=-2.1!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 52 MET CE :methyl -175:sc= 0 (180deg=-0.0311) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 1.811 -3.989 11.178 1.00 10.00 N ATOM 140 CA SER A 10 0.571 -3.500 10.541 1.00 10.00 C ATOM 141 C SER A 10 0.682 -2.898 9.131 1.00 10.00 C ATOM 142 O SER A 10 1.759 -2.603 8.605 1.00 10.00 O ATOM 143 CB SER A 10 -0.165 -2.514 11.469 1.00 10.00 C ATOM 144 OG SER A 10 -1.560 -2.512 11.202 1.00 10.00 O ATOM 0 HA SER A 10 0.003 -4.417 10.389 1.00 10.00 H new ATOM 0 HB2 SER A 10 0.010 -2.788 12.509 1.00 10.00 H new ATOM 0 HB3 SER A 10 0.237 -1.510 11.332 1.00 10.00 H new ATOM 0 HG SER A 10 -2.007 -1.881 11.803 1.00 10.00 H new ATOM 150 N ARG A 11 -0.502 -2.643 8.551 1.00 10.00 N ATOM 151 CA ARG A 11 -0.762 -2.031 7.236 1.00 10.00 C ATOM 152 C ARG A 11 -0.081 -0.682 7.074 1.00 10.00 C ATOM 153 O ARG A 11 0.296 -0.318 5.966 1.00 10.00 O ATOM 154 CB ARG A 11 -2.284 -1.861 7.087 1.00 10.00 C ATOM 155 CG ARG A 11 -2.736 -1.577 5.644 1.00 10.00 C ATOM 156 CD ARG A 11 -4.267 -1.517 5.548 1.00 10.00 C ATOM 157 NE ARG A 11 -4.731 -1.359 4.152 1.00 10.00 N ATOM 158 CZ ARG A 11 -5.634 -0.512 3.683 1.00 10.00 C ATOM 159 NH1 ARG A 11 -6.190 0.420 4.400 1.00 10.00 N ATOM 160 NH2 ARG A 11 -6.012 -0.587 2.444 1.00 10.00 N ATOM 0 H ARG A 11 -1.373 -2.878 9.027 1.00 10.00 H new ATOM 0 HA ARG A 11 -0.354 -2.684 6.464 1.00 10.00 H new ATOM 0 HB2 ARG A 11 -2.778 -2.765 7.442 1.00 10.00 H new ATOM 0 HB3 ARG A 11 -2.614 -1.044 7.729 1.00 10.00 H new ATOM 0 HG2 ARG A 11 -2.310 -0.633 5.305 1.00 10.00 H new ATOM 0 HG3 ARG A 11 -2.357 -2.354 4.981 1.00 10.00 H new ATOM 0 HD2 ARG A 11 -4.692 -2.428 5.970 1.00 10.00 H new ATOM 0 HD3 ARG A 11 -4.635 -0.685 6.148 1.00 10.00 H new ATOM 0 HE ARG A 11 -4.302 -1.980 3.466 1.00 10.00 H new ATOM 0 HH11 ARG A 11 -5.936 0.528 5.382 1.00 10.00 H new ATOM 0 HH12 ARG A 11 -6.880 1.043 3.980 1.00 10.00 H new ATOM 0 HH21 ARG A 11 -5.613 -1.299 1.831 1.00 10.00 H new ATOM 0 HH22 ARG A 11 -6.708 0.066 2.083 1.00 10.00 H new ATOM 174 N GLU A 12 0.093 0.045 8.175 1.00 10.00 N ATOM 175 CA GLU A 12 0.733 1.371 8.193 1.00 10.00 C ATOM 176 C GLU A 12 2.160 1.342 7.603 1.00 10.00 C ATOM 177 O GLU A 12 2.565 2.273 6.904 1.00 10.00 O ATOM 178 CB GLU A 12 0.751 1.887 9.641 1.00 10.00 C ATOM 179 CG GLU A 12 1.108 3.376 9.745 1.00 10.00 C ATOM 180 CD GLU A 12 1.296 3.794 11.213 1.00 10.00 C ATOM 181 OE1 GLU A 12 2.433 3.645 11.728 1.00 10.00 O ATOM 182 OE2 GLU A 12 0.327 4.267 11.854 1.00 10.00 O ATOM 0 H GLU A 12 -0.209 -0.270 9.097 1.00 10.00 H new ATOM 0 HA GLU A 12 0.155 2.045 7.561 1.00 10.00 H new ATOM 0 HB2 GLU A 12 -0.228 1.722 10.091 1.00 10.00 H new ATOM 0 HB3 GLU A 12 1.470 1.306 10.219 1.00 10.00 H new ATOM 0 HG2 GLU A 12 2.023 3.575 9.186 1.00 10.00 H new ATOM 0 HG3 GLU A 12 0.320 3.976 9.290 1.00 10.00 H new ATOM 189 N ARG A 13 2.909 0.252 7.817 1.00 10.00 N ATOM 190 CA ARG A 13 4.259 0.063 7.254 1.00 10.00 C ATOM 191 C ARG A 13 4.216 -0.134 5.738 1.00 10.00 C ATOM 192 O ARG A 13 4.961 0.504 4.996 1.00 10.00 O ATOM 193 CB ARG A 13 4.903 -1.163 7.895 1.00 10.00 C ATOM 194 CG ARG A 13 5.099 -1.089 9.408 1.00 10.00 C ATOM 195 CD ARG A 13 6.182 -0.140 9.947 1.00 10.00 C ATOM 196 NE ARG A 13 5.865 1.293 9.791 1.00 10.00 N ATOM 197 CZ ARG A 13 4.937 1.980 10.433 1.00 10.00 C ATOM 198 NH1 ARG A 13 4.125 1.457 11.303 1.00 10.00 N ATOM 199 NH2 ARG A 13 4.776 3.250 10.226 1.00 10.00 N ATOM 0 H ARG A 13 2.595 -0.531 8.390 1.00 10.00 H new ATOM 0 HA ARG A 13 4.841 0.960 7.465 1.00 10.00 H new ATOM 0 HB2 ARG A 13 4.289 -2.034 7.668 1.00 10.00 H new ATOM 0 HB3 ARG A 13 5.874 -1.327 7.428 1.00 10.00 H new ATOM 0 HG2 ARG A 13 4.148 -0.799 9.855 1.00 10.00 H new ATOM 0 HG3 ARG A 13 5.326 -2.093 9.765 1.00 10.00 H new ATOM 0 HD2 ARG A 13 6.341 -0.352 11.004 1.00 10.00 H new ATOM 0 HD3 ARG A 13 7.121 -0.350 9.435 1.00 10.00 H new ATOM 0 HE ARG A 13 6.424 1.810 9.113 1.00 10.00 H new ATOM 0 HH11 ARG A 13 4.184 0.463 11.523 1.00 10.00 H new ATOM 0 HH12 ARG A 13 3.429 2.041 11.766 1.00 10.00 H new ATOM 0 HH21 ARG A 13 5.372 3.737 9.557 1.00 10.00 H new ATOM 0 HH22 ARG A 13 4.053 3.762 10.732 1.00 10.00 H new ATOM 213 N CYS A 14 3.300 -0.986 5.281 1.00 10.00 N ATOM 214 CA CYS A 14 3.052 -1.251 3.863 1.00 10.00 C ATOM 215 C CYS A 14 2.540 0.011 3.137 1.00 10.00 C ATOM 216 O CYS A 14 2.933 0.291 2.004 1.00 10.00 O ATOM 217 CB CYS A 14 2.059 -2.414 3.777 1.00 10.00 C ATOM 218 SG CYS A 14 2.105 -3.112 2.108 1.00 10.00 S ATOM 0 H CYS A 14 2.695 -1.525 5.901 1.00 10.00 H new ATOM 0 HA CYS A 14 3.978 -1.525 3.358 1.00 10.00 H new ATOM 0 HB2 CYS A 14 2.312 -3.179 4.511 1.00 10.00 H new ATOM 0 HB3 CYS A 14 1.053 -2.067 4.012 1.00 10.00 H new ATOM 0 HG CYS A 14 1.820 -4.379 2.160 1.00 10.00 H new ATOM 224 N ALA A 15 1.700 0.802 3.811 1.00 10.00 N ATOM 225 CA ALA A 15 1.187 2.080 3.322 1.00 10.00 C ATOM 226 C ALA A 15 2.332 3.092 3.135 1.00 10.00 C ATOM 227 O ALA A 15 2.409 3.748 2.098 1.00 10.00 O ATOM 228 CB ALA A 15 0.137 2.603 4.309 1.00 10.00 C ATOM 0 H ALA A 15 1.350 0.562 4.738 1.00 10.00 H new ATOM 0 HA ALA A 15 0.721 1.939 2.347 1.00 10.00 H new ATOM 0 HB1 ALA A 15 -0.253 3.557 3.954 1.00 10.00 H new ATOM 0 HB2 ALA A 15 -0.679 1.884 4.387 1.00 10.00 H new ATOM 0 HB3 ALA A 15 0.595 2.740 5.289 1.00 10.00 H new ATOM 234 N ASP A 16 3.257 3.192 4.098 1.00 10.00 N ATOM 235 CA ASP A 16 4.440 4.058 3.995 1.00 10.00 C ATOM 236 C ASP A 16 5.361 3.623 2.838 1.00 10.00 C ATOM 237 O ASP A 16 5.897 4.463 2.114 1.00 10.00 O ATOM 238 CB ASP A 16 5.193 4.061 5.329 1.00 10.00 C ATOM 239 CG ASP A 16 6.318 5.110 5.335 1.00 10.00 C ATOM 240 OD1 ASP A 16 6.008 6.323 5.414 1.00 10.00 O ATOM 241 OD2 ASP A 16 7.510 4.725 5.283 1.00 10.00 O ATOM 0 H ASP A 16 3.206 2.673 4.974 1.00 10.00 H new ATOM 0 HA ASP A 16 4.109 5.072 3.773 1.00 10.00 H new ATOM 0 HB2 ASP A 16 4.496 4.267 6.141 1.00 10.00 H new ATOM 0 HB3 ASP A 16 5.614 3.073 5.513 1.00 10.00 H new ATOM 246 N ALA A 17 5.500 2.311 2.615 1.00 10.00 N ATOM 247 CA ALA A 17 6.257 1.758 1.489 1.00 10.00 C ATOM 248 C ALA A 17 5.638 2.151 0.125 1.00 10.00 C ATOM 249 O ALA A 17 6.364 2.358 -0.848 1.00 10.00 O ATOM 250 CB ALA A 17 6.383 0.238 1.659 1.00 10.00 C ATOM 0 H ALA A 17 5.086 1.599 3.217 1.00 10.00 H new ATOM 0 HA ALA A 17 7.258 2.189 1.491 1.00 10.00 H new ATOM 0 HB1 ALA A 17 6.946 -0.176 0.823 1.00 10.00 H new ATOM 0 HB2 ALA A 17 6.904 0.018 2.591 1.00 10.00 H new ATOM 0 HB3 ALA A 17 5.389 -0.209 1.684 1.00 10.00 H new ATOM 256 N LEU A 18 4.304 2.272 0.042 1.00 10.00 N ATOM 257 CA LEU A 18 3.560 2.712 -1.134 1.00 10.00 C ATOM 258 C LEU A 18 3.673 4.244 -1.312 1.00 10.00 C ATOM 259 O LEU A 18 3.891 4.720 -2.426 1.00 10.00 O ATOM 260 CB LEU A 18 2.117 2.198 -0.942 1.00 10.00 C ATOM 261 CG LEU A 18 1.022 2.901 -1.747 1.00 10.00 C ATOM 262 CD1 LEU A 18 1.195 2.768 -3.262 1.00 10.00 C ATOM 263 CD2 LEU A 18 -0.342 2.315 -1.383 1.00 10.00 C ATOM 0 H LEU A 18 3.694 2.055 0.830 1.00 10.00 H new ATOM 0 HA LEU A 18 3.961 2.306 -2.063 1.00 10.00 H new ATOM 0 HB2 LEU A 18 2.097 1.138 -1.195 1.00 10.00 H new ATOM 0 HB3 LEU A 18 1.866 2.278 0.116 1.00 10.00 H new ATOM 0 HG LEU A 18 1.094 3.958 -1.491 1.00 10.00 H new ATOM 0 HD11 LEU A 18 0.383 3.290 -3.768 1.00 10.00 H new ATOM 0 HD12 LEU A 18 2.148 3.205 -3.559 1.00 10.00 H new ATOM 0 HD13 LEU A 18 1.177 1.714 -3.539 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -1.119 2.818 -1.958 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -0.353 1.249 -1.612 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -0.528 2.459 -0.319 1.00 10.00 H new ATOM 275 N LYS A 19 3.557 5.028 -0.231 1.00 10.00 N ATOM 276 CA LYS A 19 3.634 6.480 -0.174 1.00 10.00 C ATOM 277 C LYS A 19 4.872 7.083 -0.859 1.00 10.00 C ATOM 278 O LYS A 19 4.769 8.148 -1.470 1.00 10.00 O ATOM 279 CB LYS A 19 3.578 6.801 1.328 1.00 10.00 C ATOM 280 CG LYS A 19 3.346 8.273 1.575 1.00 10.00 C ATOM 281 CD LYS A 19 3.417 8.616 3.069 1.00 10.00 C ATOM 282 CE LYS A 19 3.236 10.123 3.278 1.00 10.00 C ATOM 283 NZ LYS A 19 3.613 10.532 4.657 1.00 10.00 N ATOM 0 H LYS A 19 3.395 4.625 0.692 1.00 10.00 H new ATOM 0 HA LYS A 19 2.817 6.933 -0.736 1.00 10.00 H new ATOM 0 HB2 LYS A 19 2.780 6.223 1.794 1.00 10.00 H new ATOM 0 HB3 LYS A 19 4.511 6.495 1.801 1.00 10.00 H new ATOM 0 HG2 LYS A 19 4.091 8.855 1.032 1.00 10.00 H new ATOM 0 HG3 LYS A 19 2.370 8.559 1.182 1.00 10.00 H new ATOM 0 HD2 LYS A 19 2.644 8.071 3.611 1.00 10.00 H new ATOM 0 HD3 LYS A 19 4.377 8.298 3.477 1.00 10.00 H new ATOM 0 HE2 LYS A 19 3.846 10.667 2.557 1.00 10.00 H new ATOM 0 HE3 LYS A 19 2.198 10.396 3.088 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 3.478 11.558 4.764 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 3.014 10.031 5.344 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 4.611 10.294 4.829 1.00 10.00 H new ATOM 297 N THR A 20 6.031 6.425 -0.773 1.00 10.00 N ATOM 298 CA THR A 20 7.293 6.895 -1.382 1.00 10.00 C ATOM 299 C THR A 20 7.398 6.658 -2.897 1.00 10.00 C ATOM 300 O THR A 20 8.276 7.243 -3.537 1.00 10.00 O ATOM 301 CB THR A 20 8.519 6.272 -0.694 1.00 10.00 C ATOM 302 OG1 THR A 20 8.437 4.864 -0.718 1.00 10.00 O ATOM 303 CG2 THR A 20 8.641 6.717 0.765 1.00 10.00 C ATOM 0 H THR A 20 6.128 5.540 -0.275 1.00 10.00 H new ATOM 0 HA THR A 20 7.279 7.974 -1.227 1.00 10.00 H new ATOM 0 HB THR A 20 9.395 6.613 -1.246 1.00 10.00 H new ATOM 0 HG1 THR A 20 9.225 4.483 -0.278 1.00 10.00 H new ATOM 0 HG21 THR A 20 9.520 6.254 1.214 1.00 10.00 H new ATOM 0 HG22 THR A 20 8.740 7.802 0.807 1.00 10.00 H new ATOM 0 HG23 THR A 20 7.750 6.412 1.314 1.00 10.00 H new ATOM 311 N LEU A 21 6.521 5.843 -3.501 1.00 10.00 N ATOM 312 CA LEU A 21 6.505 5.590 -4.946 1.00 10.00 C ATOM 313 C LEU A 21 6.018 6.837 -5.728 1.00 10.00 C ATOM 314 O LEU A 21 5.271 7.647 -5.164 1.00 10.00 O ATOM 315 CB LEU A 21 5.601 4.376 -5.240 1.00 10.00 C ATOM 316 CG LEU A 21 5.991 3.066 -4.524 1.00 10.00 C ATOM 317 CD1 LEU A 21 5.036 1.947 -4.940 1.00 10.00 C ATOM 318 CD2 LEU A 21 7.418 2.617 -4.847 1.00 10.00 C ATOM 0 H LEU A 21 5.796 5.336 -2.993 1.00 10.00 H new ATOM 0 HA LEU A 21 7.521 5.374 -5.277 1.00 10.00 H new ATOM 0 HB2 LEU A 21 4.579 4.631 -4.961 1.00 10.00 H new ATOM 0 HB3 LEU A 21 5.603 4.196 -6.315 1.00 10.00 H new ATOM 0 HG LEU A 21 5.929 3.265 -3.454 1.00 10.00 H new ATOM 0 HD11 LEU A 21 5.315 1.023 -4.432 1.00 10.00 H new ATOM 0 HD12 LEU A 21 4.016 2.218 -4.666 1.00 10.00 H new ATOM 0 HD13 LEU A 21 5.095 1.800 -6.018 1.00 10.00 H new ATOM 0 HD21 LEU A 21 7.637 1.691 -4.316 1.00 10.00 H new ATOM 0 HD22 LEU A 21 7.513 2.451 -5.920 1.00 10.00 H new ATOM 0 HD23 LEU A 21 8.122 3.389 -4.535 1.00 10.00 H new ATOM 330 N PRO A 22 6.409 7.019 -7.009 1.00 10.00 N ATOM 331 CA PRO A 22 5.986 8.162 -7.824 1.00 10.00 C ATOM 332 C PRO A 22 4.459 8.333 -7.876 1.00 10.00 C ATOM 333 O PRO A 22 3.723 7.377 -8.136 1.00 10.00 O ATOM 334 CB PRO A 22 6.563 7.923 -9.224 1.00 10.00 C ATOM 335 CG PRO A 22 7.747 6.993 -8.975 1.00 10.00 C ATOM 336 CD PRO A 22 7.288 6.153 -7.785 1.00 10.00 C ATOM 0 HA PRO A 22 6.355 9.089 -7.384 1.00 10.00 H new ATOM 0 HB2 PRO A 22 5.828 7.467 -9.887 1.00 10.00 H new ATOM 0 HB3 PRO A 22 6.878 8.856 -9.692 1.00 10.00 H new ATOM 0 HG2 PRO A 22 7.962 6.374 -9.846 1.00 10.00 H new ATOM 0 HG3 PRO A 22 8.656 7.550 -8.748 1.00 10.00 H new ATOM 0 HD2 PRO A 22 6.763 5.257 -8.117 1.00 10.00 H new ATOM 0 HD3 PRO A 22 8.138 5.821 -7.188 1.00 10.00 H new ATOM 344 N ASP A 23 3.977 9.558 -7.657 1.00 10.00 N ATOM 345 CA ASP A 23 2.545 9.888 -7.675 1.00 10.00 C ATOM 346 C ASP A 23 1.864 9.534 -9.004 1.00 10.00 C ATOM 347 O ASP A 23 0.750 9.010 -9.017 1.00 10.00 O ATOM 348 CB ASP A 23 2.344 11.369 -7.322 1.00 10.00 C ATOM 349 CG ASP A 23 2.817 12.358 -8.403 1.00 10.00 C ATOM 350 OD1 ASP A 23 4.045 12.457 -8.636 1.00 10.00 O ATOM 351 OD2 ASP A 23 1.962 13.056 -9.000 1.00 10.00 O ATOM 0 H ASP A 23 4.575 10.360 -7.460 1.00 10.00 H new ATOM 0 HA ASP A 23 2.060 9.271 -6.919 1.00 10.00 H new ATOM 0 HB2 ASP A 23 1.285 11.542 -7.129 1.00 10.00 H new ATOM 0 HB3 ASP A 23 2.876 11.583 -6.395 1.00 10.00 H new ATOM 356 N GLU A 24 2.557 9.788 -10.114 1.00 10.00 N ATOM 357 CA GLU A 24 2.097 9.478 -11.476 1.00 10.00 C ATOM 358 C GLU A 24 1.926 7.967 -11.715 1.00 10.00 C ATOM 359 O GLU A 24 0.966 7.555 -12.366 1.00 10.00 O ATOM 360 CB GLU A 24 3.076 10.041 -12.520 1.00 10.00 C ATOM 361 CG GLU A 24 3.124 11.573 -12.532 1.00 10.00 C ATOM 362 CD GLU A 24 3.983 12.086 -13.704 1.00 10.00 C ATOM 363 OE1 GLU A 24 5.227 12.181 -13.561 1.00 10.00 O ATOM 364 OE2 GLU A 24 3.422 12.402 -14.783 1.00 10.00 O ATOM 0 H GLU A 24 3.478 10.226 -10.095 1.00 10.00 H new ATOM 0 HA GLU A 24 1.120 9.950 -11.583 1.00 10.00 H new ATOM 0 HB2 GLU A 24 4.075 9.653 -12.319 1.00 10.00 H new ATOM 0 HB3 GLU A 24 2.788 9.684 -13.509 1.00 10.00 H new ATOM 0 HG2 GLU A 24 2.113 11.972 -12.615 1.00 10.00 H new ATOM 0 HG3 GLU A 24 3.534 11.936 -11.589 1.00 10.00 H new ATOM 371 N GLU A 25 2.817 7.127 -11.176 1.00 10.00 N ATOM 372 CA GLU A 25 2.720 5.664 -11.309 1.00 10.00 C ATOM 373 C GLU A 25 1.527 5.126 -10.506 1.00 10.00 C ATOM 374 O GLU A 25 0.751 4.315 -11.014 1.00 10.00 O ATOM 375 CB GLU A 25 4.021 4.985 -10.847 1.00 10.00 C ATOM 376 CG GLU A 25 5.223 5.263 -11.763 1.00 10.00 C ATOM 377 CD GLU A 25 5.079 4.576 -13.136 1.00 10.00 C ATOM 378 OE1 GLU A 25 5.418 3.373 -13.256 1.00 10.00 O ATOM 379 OE2 GLU A 25 4.637 5.234 -14.109 1.00 10.00 O ATOM 0 H GLU A 25 3.624 7.438 -10.636 1.00 10.00 H new ATOM 0 HA GLU A 25 2.565 5.431 -12.362 1.00 10.00 H new ATOM 0 HB2 GLU A 25 4.258 5.323 -9.838 1.00 10.00 H new ATOM 0 HB3 GLU A 25 3.859 3.909 -10.792 1.00 10.00 H new ATOM 0 HG2 GLU A 25 5.328 6.338 -11.906 1.00 10.00 H new ATOM 0 HG3 GLU A 25 6.135 4.915 -11.278 1.00 10.00 H new ATOM 386 N VAL A 26 1.341 5.620 -9.275 1.00 10.00 N ATOM 387 CA VAL A 26 0.198 5.266 -8.417 1.00 10.00 C ATOM 388 C VAL A 26 -1.113 5.688 -9.093 1.00 10.00 C ATOM 389 O VAL A 26 -2.032 4.879 -9.225 1.00 10.00 O ATOM 390 CB VAL A 26 0.364 5.906 -7.022 1.00 10.00 C ATOM 391 CG1 VAL A 26 -0.876 5.751 -6.135 1.00 10.00 C ATOM 392 CG2 VAL A 26 1.543 5.269 -6.273 1.00 10.00 C ATOM 0 H VAL A 26 1.984 6.282 -8.841 1.00 10.00 H new ATOM 0 HA VAL A 26 0.164 4.185 -8.278 1.00 10.00 H new ATOM 0 HB VAL A 26 0.533 6.967 -7.208 1.00 10.00 H new ATOM 0 HG11 VAL A 26 -0.694 6.222 -5.169 1.00 10.00 H new ATOM 0 HG12 VAL A 26 -1.730 6.228 -6.616 1.00 10.00 H new ATOM 0 HG13 VAL A 26 -1.088 4.692 -5.988 1.00 10.00 H new ATOM 0 HG21 VAL A 26 1.644 5.733 -5.292 1.00 10.00 H new ATOM 0 HG22 VAL A 26 1.363 4.201 -6.152 1.00 10.00 H new ATOM 0 HG23 VAL A 26 2.460 5.420 -6.842 1.00 10.00 H new ATOM 402 N ASP A 27 -1.192 6.931 -9.581 1.00 10.00 N ATOM 403 CA ASP A 27 -2.359 7.459 -10.298 1.00 10.00 C ATOM 404 C ASP A 27 -2.676 6.660 -11.576 1.00 10.00 C ATOM 405 O ASP A 27 -3.843 6.388 -11.857 1.00 10.00 O ATOM 406 CB ASP A 27 -2.120 8.940 -10.620 1.00 10.00 C ATOM 407 CG ASP A 27 -3.352 9.595 -11.265 1.00 10.00 C ATOM 408 OD1 ASP A 27 -4.327 9.889 -10.531 1.00 10.00 O ATOM 409 OD2 ASP A 27 -3.338 9.845 -12.494 1.00 10.00 O ATOM 0 H ASP A 27 -0.436 7.609 -9.488 1.00 10.00 H new ATOM 0 HA ASP A 27 -3.231 7.357 -9.653 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -1.863 9.473 -9.705 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -1.267 9.032 -11.292 1.00 10.00 H new ATOM 414 N SER A 28 -1.651 6.244 -12.331 1.00 10.00 N ATOM 415 CA SER A 28 -1.808 5.443 -13.553 1.00 10.00 C ATOM 416 C SER A 28 -2.498 4.098 -13.278 1.00 10.00 C ATOM 417 O SER A 28 -3.441 3.737 -13.985 1.00 10.00 O ATOM 418 CB SER A 28 -0.443 5.234 -14.220 1.00 10.00 C ATOM 419 OG SER A 28 -0.592 4.592 -15.476 1.00 10.00 O ATOM 0 H SER A 28 -0.678 6.456 -12.108 1.00 10.00 H new ATOM 0 HA SER A 28 -2.456 5.995 -14.234 1.00 10.00 H new ATOM 0 HB2 SER A 28 0.053 6.195 -14.354 1.00 10.00 H new ATOM 0 HB3 SER A 28 0.196 4.633 -13.572 1.00 10.00 H new ATOM 0 HG SER A 28 0.289 4.469 -15.887 1.00 10.00 H new ATOM 425 N ILE A 29 -2.091 3.368 -12.227 1.00 10.00 N ATOM 426 CA ILE A 29 -2.732 2.099 -11.845 1.00 10.00 C ATOM 427 C ILE A 29 -4.183 2.346 -11.395 1.00 10.00 C ATOM 428 O ILE A 29 -5.099 1.639 -11.823 1.00 10.00 O ATOM 429 CB ILE A 29 -1.924 1.348 -10.759 1.00 10.00 C ATOM 430 CG1 ILE A 29 -0.471 1.069 -11.211 1.00 10.00 C ATOM 431 CG2 ILE A 29 -2.629 0.011 -10.449 1.00 10.00 C ATOM 432 CD1 ILE A 29 0.460 0.650 -10.063 1.00 10.00 C ATOM 0 H ILE A 29 -1.315 3.638 -11.623 1.00 10.00 H new ATOM 0 HA ILE A 29 -2.750 1.455 -12.725 1.00 10.00 H new ATOM 0 HB ILE A 29 -1.880 1.978 -9.870 1.00 10.00 H new ATOM 0 HG12 ILE A 29 -0.479 0.283 -11.967 1.00 10.00 H new ATOM 0 HG13 ILE A 29 -0.069 1.964 -11.686 1.00 10.00 H new ATOM 0 HG21 ILE A 29 -2.068 -0.527 -9.685 1.00 10.00 H new ATOM 0 HG22 ILE A 29 -3.639 0.207 -10.088 1.00 10.00 H new ATOM 0 HG23 ILE A 29 -2.679 -0.593 -11.355 1.00 10.00 H new ATOM 0 HD11 ILE A 29 1.462 0.471 -10.454 1.00 10.00 H new ATOM 0 HD12 ILE A 29 0.498 1.444 -9.317 1.00 10.00 H new ATOM 0 HD13 ILE A 29 0.082 -0.263 -9.602 1.00 10.00 H new ATOM 444 N LEU A 30 -4.423 3.378 -10.575 1.00 10.00 N ATOM 445 CA LEU A 30 -5.776 3.740 -10.130 1.00 10.00 C ATOM 446 C LEU A 30 -6.706 4.087 -11.310 1.00 10.00 C ATOM 447 O LEU A 30 -7.888 3.745 -11.274 1.00 10.00 O ATOM 448 CB LEU A 30 -5.715 4.892 -9.111 1.00 10.00 C ATOM 449 CG LEU A 30 -5.083 4.537 -7.752 1.00 10.00 C ATOM 450 CD1 LEU A 30 -5.113 5.776 -6.857 1.00 10.00 C ATOM 451 CD2 LEU A 30 -5.816 3.395 -7.047 1.00 10.00 C ATOM 0 H LEU A 30 -3.690 3.982 -10.203 1.00 10.00 H new ATOM 0 HA LEU A 30 -6.206 2.865 -9.642 1.00 10.00 H new ATOM 0 HB2 LEU A 30 -5.152 5.715 -9.551 1.00 10.00 H new ATOM 0 HB3 LEU A 30 -6.728 5.256 -8.938 1.00 10.00 H new ATOM 0 HG LEU A 30 -4.061 4.206 -7.937 1.00 10.00 H new ATOM 0 HD11 LEU A 30 -4.668 5.538 -5.891 1.00 10.00 H new ATOM 0 HD12 LEU A 30 -4.547 6.579 -7.329 1.00 10.00 H new ATOM 0 HD13 LEU A 30 -6.145 6.095 -6.712 1.00 10.00 H new ATOM 0 HD21 LEU A 30 -5.330 3.184 -6.094 1.00 10.00 H new ATOM 0 HD22 LEU A 30 -6.853 3.682 -6.870 1.00 10.00 H new ATOM 0 HD23 LEU A 30 -5.788 2.503 -7.673 1.00 10.00 H new ATOM 463 N ALA A 31 -6.180 4.709 -12.368 1.00 10.00 N ATOM 464 CA ALA A 31 -6.919 5.049 -13.586 1.00 10.00 C ATOM 465 C ALA A 31 -7.275 3.832 -14.478 1.00 10.00 C ATOM 466 O ALA A 31 -8.031 3.990 -15.439 1.00 10.00 O ATOM 467 CB ALA A 31 -6.105 6.089 -14.368 1.00 10.00 C ATOM 0 H ALA A 31 -5.202 4.998 -12.402 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.884 5.456 -13.283 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.638 6.357 -15.280 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -5.966 6.979 -13.754 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.132 5.671 -14.626 1.00 10.00 H new ATOM 473 N GLU A 32 -6.757 2.628 -14.186 1.00 10.00 N ATOM 474 CA GLU A 32 -7.006 1.403 -14.971 1.00 10.00 C ATOM 475 C GLU A 32 -7.613 0.236 -14.164 1.00 10.00 C ATOM 476 O GLU A 32 -8.266 -0.625 -14.760 1.00 10.00 O ATOM 477 CB GLU A 32 -5.712 0.944 -15.668 1.00 10.00 C ATOM 478 CG GLU A 32 -5.214 1.943 -16.723 1.00 10.00 C ATOM 479 CD GLU A 32 -4.086 1.340 -17.584 1.00 10.00 C ATOM 480 OE1 GLU A 32 -3.008 0.988 -17.044 1.00 10.00 O ATOM 481 OE2 GLU A 32 -4.266 1.212 -18.821 1.00 10.00 O ATOM 0 H GLU A 32 -6.144 2.474 -13.386 1.00 10.00 H new ATOM 0 HA GLU A 32 -7.760 1.678 -15.708 1.00 10.00 H new ATOM 0 HB2 GLU A 32 -4.934 0.797 -14.919 1.00 10.00 H new ATOM 0 HB3 GLU A 32 -5.884 -0.022 -16.143 1.00 10.00 H new ATOM 0 HG2 GLU A 32 -6.044 2.240 -17.365 1.00 10.00 H new ATOM 0 HG3 GLU A 32 -4.854 2.846 -16.229 1.00 10.00 H new ATOM 488 N ASP A 33 -7.438 0.188 -12.836 1.00 10.00 N ATOM 489 CA ASP A 33 -7.982 -0.884 -11.975 1.00 10.00 C ATOM 490 C ASP A 33 -8.566 -0.412 -10.626 1.00 10.00 C ATOM 491 O ASP A 33 -9.339 -1.141 -10.002 1.00 10.00 O ATOM 492 CB ASP A 33 -6.888 -1.938 -11.734 1.00 10.00 C ATOM 493 CG ASP A 33 -7.469 -3.304 -11.321 1.00 10.00 C ATOM 494 OD1 ASP A 33 -8.281 -3.879 -12.087 1.00 10.00 O ATOM 495 OD2 ASP A 33 -7.077 -3.838 -10.257 1.00 10.00 O ATOM 0 H ASP A 33 -6.912 0.894 -12.321 1.00 10.00 H new ATOM 0 HA ASP A 33 -8.830 -1.302 -12.517 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -6.296 -2.057 -12.641 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -6.211 -1.584 -10.956 1.00 10.00 H new ATOM 500 N GLY A 34 -8.236 0.803 -10.172 1.00 10.00 N ATOM 501 CA GLY A 34 -8.746 1.394 -8.923 1.00 10.00 C ATOM 502 C GLY A 34 -8.112 0.876 -7.620 1.00 10.00 C ATOM 503 O GLY A 34 -8.467 1.358 -6.542 1.00 10.00 O ATOM 0 H GLY A 34 -7.593 1.418 -10.671 1.00 10.00 H new ATOM 0 HA2 GLY A 34 -8.600 2.473 -8.970 1.00 10.00 H new ATOM 0 HA3 GLY A 34 -9.821 1.219 -8.875 1.00 10.00 H new ATOM 507 N GLU A 35 -7.173 -0.074 -7.691 1.00 10.00 N ATOM 508 CA GLU A 35 -6.477 -0.645 -6.525 1.00 10.00 C ATOM 509 C GLU A 35 -5.056 -1.143 -6.851 1.00 10.00 C ATOM 510 O GLU A 35 -4.713 -1.373 -8.014 1.00 10.00 O ATOM 511 CB GLU A 35 -7.321 -1.767 -5.883 1.00 10.00 C ATOM 512 CG GLU A 35 -7.625 -2.944 -6.819 1.00 10.00 C ATOM 513 CD GLU A 35 -8.514 -3.990 -6.120 1.00 10.00 C ATOM 514 OE1 GLU A 35 -7.972 -4.890 -5.431 1.00 10.00 O ATOM 515 OE2 GLU A 35 -9.761 -3.933 -6.259 1.00 10.00 O ATOM 0 H GLU A 35 -6.867 -0.478 -8.576 1.00 10.00 H new ATOM 0 HA GLU A 35 -6.358 0.166 -5.806 1.00 10.00 H new ATOM 0 HB2 GLU A 35 -6.796 -2.143 -5.005 1.00 10.00 H new ATOM 0 HB3 GLU A 35 -8.263 -1.343 -5.534 1.00 10.00 H new ATOM 0 HG2 GLU A 35 -8.124 -2.580 -7.717 1.00 10.00 H new ATOM 0 HG3 GLU A 35 -6.693 -3.409 -7.139 1.00 10.00 H new ATOM 522 N ILE A 36 -4.224 -1.295 -5.813 1.00 10.00 N ATOM 523 CA ILE A 36 -2.815 -1.714 -5.875 1.00 10.00 C ATOM 524 C ILE A 36 -2.526 -2.784 -4.809 1.00 10.00 C ATOM 525 O ILE A 36 -2.905 -2.635 -3.647 1.00 10.00 O ATOM 526 CB ILE A 36 -1.900 -0.478 -5.646 1.00 10.00 C ATOM 527 CG1 ILE A 36 -2.098 0.587 -6.751 1.00 10.00 C ATOM 528 CG2 ILE A 36 -0.410 -0.873 -5.566 1.00 10.00 C ATOM 529 CD1 ILE A 36 -1.415 1.924 -6.457 1.00 10.00 C ATOM 0 H ILE A 36 -4.530 -1.120 -4.856 1.00 10.00 H new ATOM 0 HA ILE A 36 -2.613 -2.141 -6.857 1.00 10.00 H new ATOM 0 HB ILE A 36 -2.194 -0.049 -4.688 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.714 0.194 -7.693 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -3.166 0.759 -6.889 1.00 10.00 H new ATOM 0 HG21 ILE A 36 0.195 0.019 -5.405 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -0.261 -1.566 -4.738 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -0.110 -1.352 -6.498 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -1.601 2.616 -7.278 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.815 2.342 -5.533 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.342 1.768 -6.350 1.00 10.00 H new ATOM 541 N ASP A 37 -1.792 -3.832 -5.189 1.00 10.00 N ATOM 542 CA ASP A 37 -1.281 -4.878 -4.297 1.00 10.00 C ATOM 543 C ASP A 37 0.167 -4.515 -3.926 1.00 10.00 C ATOM 544 O ASP A 37 0.996 -4.251 -4.804 1.00 10.00 O ATOM 545 CB ASP A 37 -1.318 -6.231 -5.017 1.00 10.00 C ATOM 546 CG ASP A 37 -2.743 -6.794 -5.135 1.00 10.00 C ATOM 547 OD1 ASP A 37 -3.283 -7.283 -4.114 1.00 10.00 O ATOM 548 OD2 ASP A 37 -3.313 -6.779 -6.252 1.00 10.00 O ATOM 0 H ASP A 37 -1.527 -3.982 -6.162 1.00 10.00 H new ATOM 0 HA ASP A 37 -1.892 -4.950 -3.398 1.00 10.00 H new ATOM 0 HB2 ASP A 37 -0.890 -6.121 -6.014 1.00 10.00 H new ATOM 0 HB3 ASP A 37 -0.693 -6.943 -4.479 1.00 10.00 H new ATOM 553 N MET A 38 0.473 -4.477 -2.628 1.00 10.00 N ATOM 554 CA MET A 38 1.779 -4.087 -2.081 1.00 10.00 C ATOM 555 C MET A 38 2.218 -5.021 -0.944 1.00 10.00 C ATOM 556 O MET A 38 1.392 -5.716 -0.350 1.00 10.00 O ATOM 557 CB MET A 38 1.691 -2.612 -1.637 1.00 10.00 C ATOM 558 CG MET A 38 3.031 -1.979 -1.238 1.00 10.00 C ATOM 559 SD MET A 38 4.318 -2.033 -2.515 1.00 10.00 S ATOM 560 CE MET A 38 5.647 -1.190 -1.619 1.00 10.00 C ATOM 0 H MET A 38 -0.201 -4.724 -1.903 1.00 10.00 H new ATOM 0 HA MET A 38 2.549 -4.183 -2.846 1.00 10.00 H new ATOM 0 HB2 MET A 38 1.257 -2.028 -2.449 1.00 10.00 H new ATOM 0 HB3 MET A 38 1.006 -2.542 -0.792 1.00 10.00 H new ATOM 0 HG2 MET A 38 2.856 -0.939 -0.964 1.00 10.00 H new ATOM 0 HG3 MET A 38 3.403 -2.485 -0.347 1.00 10.00 H new ATOM 0 HE1 MET A 38 6.286 -0.662 -2.327 1.00 10.00 H new ATOM 0 HE2 MET A 38 5.217 -0.476 -0.917 1.00 10.00 H new ATOM 0 HE3 MET A 38 6.240 -1.924 -1.073 1.00 10.00 H new ATOM 570 N HIS A 39 3.517 -5.041 -0.636 1.00 10.00 N ATOM 571 CA HIS A 39 4.093 -5.838 0.450 1.00 10.00 C ATOM 572 C HIS A 39 4.928 -4.982 1.416 1.00 10.00 C ATOM 573 O HIS A 39 5.672 -4.084 1.006 1.00 10.00 O ATOM 574 CB HIS A 39 4.889 -7.022 -0.119 1.00 10.00 C ATOM 575 CG HIS A 39 5.951 -6.679 -1.140 1.00 10.00 C ATOM 576 ND1 HIS A 39 6.810 -5.602 -1.113 1.00 10.00 N ATOM 577 CD2 HIS A 39 6.251 -7.399 -2.266 1.00 10.00 C ATOM 578 CE1 HIS A 39 7.602 -5.663 -2.196 1.00 10.00 C ATOM 579 NE2 HIS A 39 7.299 -6.747 -2.934 1.00 10.00 N ATOM 0 H HIS A 39 4.211 -4.493 -1.144 1.00 10.00 H new ATOM 0 HA HIS A 39 3.273 -6.243 1.043 1.00 10.00 H new ATOM 0 HB2 HIS A 39 5.366 -7.545 0.710 1.00 10.00 H new ATOM 0 HB3 HIS A 39 4.187 -7.720 -0.575 1.00 10.00 H new ATOM 0 HD1 HIS A 39 6.839 -4.881 -0.393 1.00 10.00 H new ATOM 0 HD2 HIS A 39 5.766 -8.310 -2.584 1.00 10.00 H new ATOM 0 HE1 HIS A 39 8.371 -4.945 -2.440 1.00 10.00 H new ATOM 587 N CYS A 40 4.799 -5.287 2.706 1.00 10.00 N ATOM 588 CA CYS A 40 5.484 -4.651 3.820 1.00 10.00 C ATOM 589 C CYS A 40 7.009 -4.812 3.677 1.00 10.00 C ATOM 590 O CYS A 40 7.530 -5.928 3.694 1.00 10.00 O ATOM 591 CB CYS A 40 4.934 -5.313 5.091 1.00 10.00 C ATOM 592 SG CYS A 40 5.517 -4.456 6.573 1.00 10.00 S ATOM 0 H CYS A 40 4.174 -6.031 3.016 1.00 10.00 H new ATOM 0 HA CYS A 40 5.306 -3.576 3.854 1.00 10.00 H new ATOM 0 HB2 CYS A 40 3.844 -5.305 5.067 1.00 10.00 H new ATOM 0 HB3 CYS A 40 5.244 -6.357 5.125 1.00 10.00 H new ATOM 0 HG CYS A 40 5.033 -5.039 7.630 1.00 10.00 H new ATOM 597 N ASP A 41 7.742 -3.706 3.532 1.00 10.00 N ATOM 598 CA ASP A 41 9.207 -3.714 3.375 1.00 10.00 C ATOM 599 C ASP A 41 9.964 -4.268 4.608 1.00 10.00 C ATOM 600 O ASP A 41 11.157 -4.572 4.536 1.00 10.00 O ATOM 601 CB ASP A 41 9.660 -2.283 3.044 1.00 10.00 C ATOM 602 CG ASP A 41 11.143 -2.204 2.637 1.00 10.00 C ATOM 603 OD1 ASP A 41 11.520 -2.807 1.602 1.00 10.00 O ATOM 604 OD2 ASP A 41 11.927 -1.501 3.319 1.00 10.00 O ATOM 0 H ASP A 41 7.337 -2.770 3.519 1.00 10.00 H new ATOM 0 HA ASP A 41 9.456 -4.398 2.563 1.00 10.00 H new ATOM 0 HB2 ASP A 41 9.045 -1.890 2.234 1.00 10.00 H new ATOM 0 HB3 ASP A 41 9.492 -1.644 3.911 1.00 10.00 H new ATOM 609 N TYR A 42 9.272 -4.399 5.744 1.00 10.00 N ATOM 610 CA TYR A 42 9.808 -4.843 7.030 1.00 10.00 C ATOM 611 C TYR A 42 9.764 -6.367 7.249 1.00 10.00 C ATOM 612 O TYR A 42 10.695 -6.919 7.843 1.00 10.00 O ATOM 613 CB TYR A 42 9.006 -4.126 8.123 1.00 10.00 C ATOM 614 CG TYR A 42 9.174 -2.613 8.108 1.00 10.00 C ATOM 615 CD1 TYR A 42 8.406 -1.820 7.228 1.00 10.00 C ATOM 616 CD2 TYR A 42 10.129 -2.001 8.944 1.00 10.00 C ATOM 617 CE1 TYR A 42 8.597 -0.426 7.178 1.00 10.00 C ATOM 618 CE2 TYR A 42 10.315 -0.604 8.905 1.00 10.00 C ATOM 619 CZ TYR A 42 9.549 0.187 8.019 1.00 10.00 C ATOM 620 OH TYR A 42 9.714 1.538 7.980 1.00 10.00 O ATOM 0 H TYR A 42 8.275 -4.188 5.792 1.00 10.00 H new ATOM 0 HA TYR A 42 10.868 -4.591 7.058 1.00 10.00 H new ATOM 0 HB2 TYR A 42 7.950 -4.367 8.004 1.00 10.00 H new ATOM 0 HB3 TYR A 42 9.313 -4.508 9.097 1.00 10.00 H new ATOM 0 HD1 TYR A 42 7.669 -2.285 6.590 1.00 10.00 H new ATOM 0 HD2 TYR A 42 10.720 -2.604 9.617 1.00 10.00 H new ATOM 0 HE1 TYR A 42 8.014 0.174 6.495 1.00 10.00 H new ATOM 0 HE2 TYR A 42 11.043 -0.138 9.552 1.00 10.00 H new ATOM 0 HH TYR A 42 10.407 1.802 8.621 1.00 10.00 H new ATOM 630 N CYS A 43 8.701 -7.039 6.791 1.00 10.00 N ATOM 631 CA CYS A 43 8.481 -8.486 6.967 1.00 10.00 C ATOM 632 C CYS A 43 7.908 -9.254 5.748 1.00 10.00 C ATOM 633 O CYS A 43 7.730 -10.473 5.822 1.00 10.00 O ATOM 634 CB CYS A 43 7.628 -8.694 8.230 1.00 10.00 C ATOM 635 SG CYS A 43 6.067 -7.771 8.149 1.00 10.00 S ATOM 0 H CYS A 43 7.949 -6.583 6.274 1.00 10.00 H new ATOM 0 HA CYS A 43 9.469 -8.934 7.075 1.00 10.00 H new ATOM 0 HB2 CYS A 43 7.416 -9.756 8.355 1.00 10.00 H new ATOM 0 HB3 CYS A 43 8.193 -8.377 9.106 1.00 10.00 H new ATOM 0 HG CYS A 43 6.254 -6.658 7.503 1.00 10.00 H new ATOM 640 N GLY A 44 7.636 -8.588 4.622 1.00 10.00 N ATOM 641 CA GLY A 44 7.150 -9.205 3.377 1.00 10.00 C ATOM 642 C GLY A 44 5.643 -9.501 3.308 1.00 10.00 C ATOM 643 O GLY A 44 5.164 -9.966 2.272 1.00 10.00 O ATOM 0 H GLY A 44 7.750 -7.577 4.546 1.00 10.00 H new ATOM 0 HA2 GLY A 44 7.408 -8.549 2.546 1.00 10.00 H new ATOM 0 HA3 GLY A 44 7.690 -10.140 3.225 1.00 10.00 H new ATOM 647 N ASN A 45 4.884 -9.238 4.376 1.00 10.00 N ATOM 648 CA ASN A 45 3.432 -9.451 4.418 1.00 10.00 C ATOM 649 C ASN A 45 2.700 -8.589 3.370 1.00 10.00 C ATOM 650 O ASN A 45 2.986 -7.399 3.238 1.00 10.00 O ATOM 651 CB ASN A 45 2.926 -9.139 5.832 1.00 10.00 C ATOM 652 CG ASN A 45 3.184 -10.282 6.793 1.00 10.00 C ATOM 653 OD1 ASN A 45 2.417 -11.224 6.865 1.00 10.00 O ATOM 654 ND2 ASN A 45 4.232 -10.247 7.579 1.00 10.00 N ATOM 0 H ASN A 45 5.264 -8.867 5.247 1.00 10.00 H new ATOM 0 HA ASN A 45 3.221 -10.492 4.173 1.00 10.00 H new ATOM 0 HB2 ASN A 45 3.415 -8.238 6.201 1.00 10.00 H new ATOM 0 HB3 ASN A 45 1.857 -8.930 5.796 1.00 10.00 H new ATOM 0 HD21 ASN A 45 4.398 -11.004 8.242 1.00 10.00 H new ATOM 0 HD22 ASN A 45 4.882 -9.463 7.528 1.00 10.00 H new ATOM 661 N HIS A 46 1.748 -9.167 2.633 1.00 10.00 N ATOM 662 CA HIS A 46 0.991 -8.458 1.594 1.00 10.00 C ATOM 663 C HIS A 46 -0.260 -7.731 2.127 1.00 10.00 C ATOM 664 O HIS A 46 -0.852 -8.134 3.131 1.00 10.00 O ATOM 665 CB HIS A 46 0.619 -9.452 0.483 1.00 10.00 C ATOM 666 CG HIS A 46 1.701 -9.615 -0.556 1.00 10.00 C ATOM 667 ND1 HIS A 46 1.719 -9.023 -1.800 1.00 10.00 N ATOM 668 CD2 HIS A 46 2.838 -10.373 -0.456 1.00 10.00 C ATOM 669 CE1 HIS A 46 2.829 -9.425 -2.442 1.00 10.00 C ATOM 670 NE2 HIS A 46 3.547 -10.253 -1.661 1.00 10.00 N ATOM 0 H HIS A 46 1.478 -10.145 2.740 1.00 10.00 H new ATOM 0 HA HIS A 46 1.634 -7.671 1.199 1.00 10.00 H new ATOM 0 HB2 HIS A 46 0.404 -10.423 0.930 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -0.296 -9.116 -0.005 1.00 10.00 H new ATOM 0 HD2 HIS A 46 3.136 -10.960 0.400 1.00 10.00 H new ATOM 0 HE1 HIS A 46 3.106 -9.126 -3.442 1.00 10.00 H new ATOM 0 HE2 HIS A 46 4.431 -10.704 -1.898 1.00 10.00 H new ATOM 678 N TYR A 47 -0.686 -6.680 1.417 1.00 10.00 N ATOM 679 CA TYR A 47 -1.865 -5.860 1.676 1.00 10.00 C ATOM 680 C TYR A 47 -2.350 -5.266 0.349 1.00 10.00 C ATOM 681 O TYR A 47 -1.586 -5.139 -0.614 1.00 10.00 O ATOM 682 CB TYR A 47 -1.517 -4.703 2.628 1.00 10.00 C ATOM 683 CG TYR A 47 -1.508 -5.055 4.100 1.00 10.00 C ATOM 684 CD1 TYR A 47 -2.727 -5.140 4.800 1.00 10.00 C ATOM 685 CD2 TYR A 47 -0.288 -5.246 4.776 1.00 10.00 C ATOM 686 CE1 TYR A 47 -2.730 -5.395 6.184 1.00 10.00 C ATOM 687 CE2 TYR A 47 -0.288 -5.494 6.163 1.00 10.00 C ATOM 688 CZ TYR A 47 -1.508 -5.562 6.872 1.00 10.00 C ATOM 689 OH TYR A 47 -1.511 -5.774 8.217 1.00 10.00 O ATOM 0 H TYR A 47 -0.179 -6.362 0.591 1.00 10.00 H new ATOM 0 HA TYR A 47 -2.636 -6.481 2.132 1.00 10.00 H new ATOM 0 HB2 TYR A 47 -0.534 -4.316 2.358 1.00 10.00 H new ATOM 0 HB3 TYR A 47 -2.232 -3.896 2.469 1.00 10.00 H new ATOM 0 HD1 TYR A 47 -3.661 -5.009 4.274 1.00 10.00 H new ATOM 0 HD2 TYR A 47 0.645 -5.203 4.233 1.00 10.00 H new ATOM 0 HE1 TYR A 47 -3.666 -5.463 6.719 1.00 10.00 H new ATOM 0 HE2 TYR A 47 0.647 -5.632 6.685 1.00 10.00 H new ATOM 0 HH TYR A 47 -0.589 -5.869 8.535 1.00 10.00 H new ATOM 699 N LEU A 48 -3.616 -4.857 0.320 1.00 10.00 N ATOM 700 CA LEU A 48 -4.240 -4.189 -0.819 1.00 10.00 C ATOM 701 C LEU A 48 -4.625 -2.748 -0.453 1.00 10.00 C ATOM 702 O LEU A 48 -5.002 -2.484 0.692 1.00 10.00 O ATOM 703 CB LEU A 48 -5.414 -5.019 -1.379 1.00 10.00 C ATOM 704 CG LEU A 48 -6.758 -4.951 -0.619 1.00 10.00 C ATOM 705 CD1 LEU A 48 -7.809 -5.764 -1.377 1.00 10.00 C ATOM 706 CD2 LEU A 48 -6.696 -5.499 0.809 1.00 10.00 C ATOM 0 H LEU A 48 -4.252 -4.984 1.107 1.00 10.00 H new ATOM 0 HA LEU A 48 -3.516 -4.118 -1.631 1.00 10.00 H new ATOM 0 HB2 LEU A 48 -5.591 -4.701 -2.406 1.00 10.00 H new ATOM 0 HB3 LEU A 48 -5.101 -6.062 -1.417 1.00 10.00 H new ATOM 0 HG LEU A 48 -7.011 -3.893 -0.557 1.00 10.00 H new ATOM 0 HD11 LEU A 48 -8.759 -5.718 -0.844 1.00 10.00 H new ATOM 0 HD12 LEU A 48 -7.935 -5.352 -2.378 1.00 10.00 H new ATOM 0 HD13 LEU A 48 -7.483 -6.802 -1.450 1.00 10.00 H new ATOM 0 HD21 LEU A 48 -7.678 -5.415 1.274 1.00 10.00 H new ATOM 0 HD22 LEU A 48 -6.394 -6.546 0.784 1.00 10.00 H new ATOM 0 HD23 LEU A 48 -5.971 -4.926 1.387 1.00 10.00 H new ATOM 718 N PHE A 49 -4.531 -1.819 -1.402 1.00 10.00 N ATOM 719 CA PHE A 49 -4.846 -0.396 -1.218 1.00 10.00 C ATOM 720 C PHE A 49 -5.727 0.119 -2.356 1.00 10.00 C ATOM 721 O PHE A 49 -5.587 -0.311 -3.500 1.00 10.00 O ATOM 722 CB PHE A 49 -3.544 0.413 -1.128 1.00 10.00 C ATOM 723 CG PHE A 49 -2.732 0.088 0.108 1.00 10.00 C ATOM 724 CD1 PHE A 49 -2.995 0.763 1.314 1.00 10.00 C ATOM 725 CD2 PHE A 49 -1.757 -0.927 0.072 1.00 10.00 C ATOM 726 CE1 PHE A 49 -2.289 0.424 2.480 1.00 10.00 C ATOM 727 CE2 PHE A 49 -1.056 -1.268 1.240 1.00 10.00 C ATOM 728 CZ PHE A 49 -1.319 -0.591 2.444 1.00 10.00 C ATOM 0 H PHE A 49 -4.225 -2.038 -2.350 1.00 10.00 H new ATOM 0 HA PHE A 49 -5.403 -0.276 -0.289 1.00 10.00 H new ATOM 0 HB2 PHE A 49 -2.940 0.219 -2.014 1.00 10.00 H new ATOM 0 HB3 PHE A 49 -3.782 1.477 -1.131 1.00 10.00 H new ATOM 0 HD1 PHE A 49 -3.741 1.543 1.343 1.00 10.00 H new ATOM 0 HD2 PHE A 49 -1.548 -1.443 -0.853 1.00 10.00 H new ATOM 0 HE1 PHE A 49 -2.492 0.944 3.405 1.00 10.00 H new ATOM 0 HE2 PHE A 49 -0.313 -2.052 1.213 1.00 10.00 H new ATOM 0 HZ PHE A 49 -0.776 -0.851 3.340 1.00 10.00 H new ATOM 738 N ASN A 50 -6.636 1.040 -2.041 1.00 10.00 N ATOM 739 CA ASN A 50 -7.610 1.610 -2.976 1.00 10.00 C ATOM 740 C ASN A 50 -7.407 3.124 -3.133 1.00 10.00 C ATOM 741 O ASN A 50 -6.686 3.745 -2.350 1.00 10.00 O ATOM 742 CB ASN A 50 -9.028 1.316 -2.440 1.00 10.00 C ATOM 743 CG ASN A 50 -9.278 -0.145 -2.090 1.00 10.00 C ATOM 744 OD1 ASN A 50 -9.735 -0.934 -2.904 1.00 10.00 O ATOM 745 ND2 ASN A 50 -8.991 -0.550 -0.872 1.00 10.00 N ATOM 0 H ASN A 50 -6.719 1.423 -1.099 1.00 10.00 H new ATOM 0 HA ASN A 50 -7.475 1.158 -3.958 1.00 10.00 H new ATOM 0 HB2 ASN A 50 -9.201 1.924 -1.552 1.00 10.00 H new ATOM 0 HB3 ASN A 50 -9.758 1.628 -3.187 1.00 10.00 H new ATOM 0 HD21 ASN A 50 -9.150 -1.522 -0.607 1.00 10.00 H new ATOM 0 HD22 ASN A 50 -8.610 0.108 -0.192 1.00 10.00 H new ATOM 752 N ALA A 51 -8.091 3.748 -4.096 1.00 10.00 N ATOM 753 CA ALA A 51 -8.044 5.204 -4.287 1.00 10.00 C ATOM 754 C ALA A 51 -8.438 5.968 -3.002 1.00 10.00 C ATOM 755 O ALA A 51 -7.830 6.986 -2.666 1.00 10.00 O ATOM 756 CB ALA A 51 -8.955 5.574 -5.465 1.00 10.00 C ATOM 0 H ALA A 51 -8.691 3.263 -4.763 1.00 10.00 H new ATOM 0 HA ALA A 51 -7.020 5.501 -4.512 1.00 10.00 H new ATOM 0 HB1 ALA A 51 -8.930 6.653 -5.619 1.00 10.00 H new ATOM 0 HB2 ALA A 51 -8.606 5.071 -6.367 1.00 10.00 H new ATOM 0 HB3 ALA A 51 -9.976 5.262 -5.247 1.00 10.00 H new ATOM 762 N MET A 52 -9.417 5.440 -2.253 1.00 10.00 N ATOM 763 CA MET A 52 -9.873 5.990 -0.968 1.00 10.00 C ATOM 764 C MET A 52 -8.779 5.928 0.113 1.00 10.00 C ATOM 765 O MET A 52 -8.610 6.883 0.870 1.00 10.00 O ATOM 766 CB MET A 52 -11.123 5.232 -0.491 1.00 10.00 C ATOM 767 CG MET A 52 -12.324 5.443 -1.423 1.00 10.00 C ATOM 768 SD MET A 52 -13.862 4.635 -0.891 1.00 10.00 S ATOM 769 CE MET A 52 -13.438 2.888 -1.151 1.00 10.00 C ATOM 0 H MET A 52 -9.925 4.600 -2.530 1.00 10.00 H new ATOM 0 HA MET A 52 -10.114 7.041 -1.128 1.00 10.00 H new ATOM 0 HB2 MET A 52 -10.898 4.167 -0.428 1.00 10.00 H new ATOM 0 HB3 MET A 52 -11.384 5.562 0.514 1.00 10.00 H new ATOM 0 HG2 MET A 52 -12.508 6.513 -1.517 1.00 10.00 H new ATOM 0 HG3 MET A 52 -12.063 5.076 -2.416 1.00 10.00 H new ATOM 0 HE1 MET A 52 -14.313 2.268 -0.954 1.00 10.00 H new ATOM 0 HE2 MET A 52 -13.114 2.742 -2.182 1.00 10.00 H new ATOM 0 HE3 MET A 52 -12.632 2.605 -0.474 1.00 10.00 H new ATOM 779 N ASP A 53 -7.999 4.841 0.164 1.00 10.00 N ATOM 780 CA ASP A 53 -6.876 4.693 1.100 1.00 10.00 C ATOM 781 C ASP A 53 -5.732 5.646 0.730 1.00 10.00 C ATOM 782 O ASP A 53 -5.167 6.329 1.582 1.00 10.00 O ATOM 783 CB ASP A 53 -6.315 3.265 1.043 1.00 10.00 C ATOM 784 CG ASP A 53 -7.259 2.181 1.557 1.00 10.00 C ATOM 785 OD1 ASP A 53 -7.609 2.180 2.759 1.00 10.00 O ATOM 786 OD2 ASP A 53 -7.529 1.226 0.791 1.00 10.00 O ATOM 0 H ASP A 53 -8.130 4.034 -0.446 1.00 10.00 H new ATOM 0 HA ASP A 53 -7.254 4.920 2.097 1.00 10.00 H new ATOM 0 HB2 ASP A 53 -6.050 3.036 0.011 1.00 10.00 H new ATOM 0 HB3 ASP A 53 -5.394 3.229 1.624 1.00 10.00 H new ATOM 791 N ILE A 54 -5.390 5.695 -0.559 1.00 10.00 N ATOM 792 CA ILE A 54 -4.305 6.510 -1.114 1.00 10.00 C ATOM 793 C ILE A 54 -4.555 8.006 -0.895 1.00 10.00 C ATOM 794 O ILE A 54 -3.620 8.737 -0.568 1.00 10.00 O ATOM 795 CB ILE A 54 -4.079 6.084 -2.579 1.00 10.00 C ATOM 796 CG1 ILE A 54 -3.383 4.701 -2.541 1.00 10.00 C ATOM 797 CG2 ILE A 54 -3.233 7.093 -3.370 1.00 10.00 C ATOM 798 CD1 ILE A 54 -3.494 3.898 -3.835 1.00 10.00 C ATOM 0 H ILE A 54 -5.877 5.150 -1.270 1.00 10.00 H new ATOM 0 HA ILE A 54 -3.369 6.332 -0.584 1.00 10.00 H new ATOM 0 HB ILE A 54 -5.038 6.039 -3.095 1.00 10.00 H new ATOM 0 HG12 ILE A 54 -2.328 4.846 -2.308 1.00 10.00 H new ATOM 0 HG13 ILE A 54 -3.811 4.115 -1.728 1.00 10.00 H new ATOM 0 HG21 ILE A 54 -3.108 6.740 -4.393 1.00 10.00 H new ATOM 0 HG22 ILE A 54 -3.735 8.061 -3.379 1.00 10.00 H new ATOM 0 HG23 ILE A 54 -2.255 7.196 -2.899 1.00 10.00 H new ATOM 0 HD11 ILE A 54 -2.978 2.945 -3.717 1.00 10.00 H new ATOM 0 HD12 ILE A 54 -4.545 3.717 -4.062 1.00 10.00 H new ATOM 0 HD13 ILE A 54 -3.038 4.458 -4.651 1.00 10.00 H new ATOM 810 N ALA A 55 -5.807 8.459 -0.986 1.00 10.00 N ATOM 811 CA ALA A 55 -6.175 9.843 -0.681 1.00 10.00 C ATOM 812 C ALA A 55 -5.849 10.213 0.783 1.00 10.00 C ATOM 813 O ALA A 55 -5.370 11.317 1.055 1.00 10.00 O ATOM 814 CB ALA A 55 -7.663 10.035 -0.983 1.00 10.00 C ATOM 0 H ALA A 55 -6.594 7.877 -1.273 1.00 10.00 H new ATOM 0 HA ALA A 55 -5.586 10.513 -1.307 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -7.950 11.063 -0.760 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.850 9.827 -2.036 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -8.250 9.353 -0.368 1.00 10.00 H new ATOM 820 N GLU A 56 -6.050 9.285 1.727 1.00 10.00 N ATOM 821 CA GLU A 56 -5.689 9.486 3.135 1.00 10.00 C ATOM 822 C GLU A 56 -4.166 9.415 3.316 1.00 10.00 C ATOM 823 O GLU A 56 -3.597 10.275 3.981 1.00 10.00 O ATOM 824 CB GLU A 56 -6.390 8.464 4.047 1.00 10.00 C ATOM 825 CG GLU A 56 -7.913 8.646 4.060 1.00 10.00 C ATOM 826 CD GLU A 56 -8.583 7.722 5.096 1.00 10.00 C ATOM 827 OE1 GLU A 56 -8.590 6.481 4.908 1.00 10.00 O ATOM 828 OE2 GLU A 56 -9.120 8.233 6.110 1.00 10.00 O ATOM 0 H GLU A 56 -6.467 8.374 1.536 1.00 10.00 H new ATOM 0 HA GLU A 56 -6.029 10.479 3.427 1.00 10.00 H new ATOM 0 HB2 GLU A 56 -6.149 7.455 3.711 1.00 10.00 H new ATOM 0 HB3 GLU A 56 -6.006 8.562 5.062 1.00 10.00 H new ATOM 0 HG2 GLU A 56 -8.155 9.684 4.287 1.00 10.00 H new ATOM 0 HG3 GLU A 56 -8.314 8.435 3.069 1.00 10.00 H new ATOM 835 N ILE A 57 -3.481 8.449 2.691 1.00 10.00 N ATOM 836 CA ILE A 57 -2.012 8.285 2.744 1.00 10.00 C ATOM 837 C ILE A 57 -1.287 9.549 2.237 1.00 10.00 C ATOM 838 O ILE A 57 -0.283 9.967 2.819 1.00 10.00 O ATOM 839 CB ILE A 57 -1.612 7.012 1.954 1.00 10.00 C ATOM 840 CG1 ILE A 57 -2.079 5.745 2.710 1.00 10.00 C ATOM 841 CG2 ILE A 57 -0.098 6.930 1.690 1.00 10.00 C ATOM 842 CD1 ILE A 57 -2.090 4.469 1.853 1.00 10.00 C ATOM 0 H ILE A 57 -3.939 7.739 2.119 1.00 10.00 H new ATOM 0 HA ILE A 57 -1.698 8.156 3.780 1.00 10.00 H new ATOM 0 HB ILE A 57 -2.109 7.072 0.986 1.00 10.00 H new ATOM 0 HG12 ILE A 57 -1.427 5.587 3.569 1.00 10.00 H new ATOM 0 HG13 ILE A 57 -3.083 5.917 3.099 1.00 10.00 H new ATOM 0 HG21 ILE A 57 0.126 6.020 1.134 1.00 10.00 H new ATOM 0 HG22 ILE A 57 0.218 7.797 1.109 1.00 10.00 H new ATOM 0 HG23 ILE A 57 0.437 6.916 2.640 1.00 10.00 H new ATOM 0 HD11 ILE A 57 -2.429 3.628 2.457 1.00 10.00 H new ATOM 0 HD12 ILE A 57 -2.765 4.604 1.008 1.00 10.00 H new ATOM 0 HD13 ILE A 57 -1.084 4.269 1.485 1.00 10.00 H new