USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 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 45 ASN : amide:sc= -0.576 K(o=-0.58,f=-2.9!) USER MOD Set 1.2: A 47 TYR OH : rot 180:sc=-0.00143 USER MOD Single : A 10 SER OG : rot 26:sc= 0.0905 USER MOD Single : A 14 CYS SG : rot -160:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= 1.22 (180deg=0.524) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -47:sc= 0.00384 USER MOD Single : A 38 MET CE :methyl 178:sc= 0 (180deg=-0.00772) USER MOD Single : A 39 HIS : no HE2:sc= 0.756 K(o=0.76,f=-2.3!) USER MOD Single : A 40 CYS SG : rot 180:sc= -0.173 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 CYS SG : rot 180:sc= -0.0304 USER MOD Single : A 46 HIS : no HE2:sc= 1.16 K(o=1.2,f=-3.5!) USER MOD Single : A 50 ASN : amide:sc= 0.134 K(o=0.13,f=-6.3!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 3.918 -21.342 10.942 1.00 10.00 N ATOM 140 CA SER A 10 4.978 -20.323 10.826 1.00 10.00 C ATOM 141 C SER A 10 4.883 -19.385 9.602 1.00 10.00 C ATOM 142 O SER A 10 3.924 -19.415 8.823 1.00 10.00 O ATOM 143 CB SER A 10 6.362 -20.990 10.952 1.00 10.00 C ATOM 144 OG SER A 10 6.474 -21.721 12.166 1.00 10.00 O ATOM 0 HA SER A 10 4.822 -19.640 11.661 1.00 10.00 H new ATOM 0 HB2 SER A 10 6.524 -21.658 10.106 1.00 10.00 H new ATOM 0 HB3 SER A 10 7.140 -20.228 10.910 1.00 10.00 H new ATOM 0 HG SER A 10 5.582 -21.996 12.466 1.00 10.00 H new ATOM 150 N ARG A 11 5.896 -18.518 9.428 1.00 10.00 N ATOM 151 CA ARG A 11 5.993 -17.533 8.328 1.00 10.00 C ATOM 152 C ARG A 11 5.884 -18.162 6.943 1.00 10.00 C ATOM 153 O ARG A 11 5.406 -17.526 6.012 1.00 10.00 O ATOM 154 CB ARG A 11 7.301 -16.731 8.452 1.00 10.00 C ATOM 155 CG ARG A 11 7.227 -15.433 7.624 1.00 10.00 C ATOM 156 CD ARG A 11 8.306 -14.385 7.938 1.00 10.00 C ATOM 157 NE ARG A 11 9.606 -14.715 7.319 1.00 10.00 N ATOM 158 CZ ARG A 11 10.404 -13.899 6.645 1.00 10.00 C ATOM 159 NH1 ARG A 11 10.160 -12.632 6.472 1.00 10.00 N ATOM 160 NH2 ARG A 11 11.498 -14.352 6.110 1.00 10.00 N ATOM 0 H ARG A 11 6.693 -18.479 10.064 1.00 10.00 H new ATOM 0 HA ARG A 11 5.138 -16.865 8.429 1.00 10.00 H new ATOM 0 HB2 ARG A 11 7.487 -16.490 9.499 1.00 10.00 H new ATOM 0 HB3 ARG A 11 8.139 -17.338 8.111 1.00 10.00 H new ATOM 0 HG2 ARG A 11 7.294 -15.692 6.567 1.00 10.00 H new ATOM 0 HG3 ARG A 11 6.248 -14.979 7.779 1.00 10.00 H new ATOM 0 HD2 ARG A 11 7.975 -13.409 7.584 1.00 10.00 H new ATOM 0 HD3 ARG A 11 8.430 -14.307 9.018 1.00 10.00 H new ATOM 0 HE ARG A 11 9.925 -15.678 7.422 1.00 10.00 H new ATOM 0 HH11 ARG A 11 9.316 -12.217 6.866 1.00 10.00 H new ATOM 0 HH12 ARG A 11 10.813 -12.054 5.943 1.00 10.00 H new ATOM 0 HH21 ARG A 11 11.744 -15.337 6.208 1.00 10.00 H new ATOM 0 HH22 ARG A 11 12.111 -13.723 5.592 1.00 10.00 H new ATOM 174 N GLU A 12 6.323 -19.409 6.818 1.00 10.00 N ATOM 175 CA GLU A 12 6.319 -20.189 5.572 1.00 10.00 C ATOM 176 C GLU A 12 4.940 -20.226 4.882 1.00 10.00 C ATOM 177 O GLU A 12 4.874 -20.034 3.665 1.00 10.00 O ATOM 178 CB GLU A 12 6.811 -21.612 5.882 1.00 10.00 C ATOM 179 CG GLU A 12 7.041 -22.452 4.619 1.00 10.00 C ATOM 180 CD GLU A 12 7.633 -23.830 4.973 1.00 10.00 C ATOM 181 OE1 GLU A 12 8.880 -23.962 5.043 1.00 10.00 O ATOM 182 OE2 GLU A 12 6.858 -24.796 5.180 1.00 10.00 O ATOM 0 H GLU A 12 6.707 -19.930 7.607 1.00 10.00 H new ATOM 0 HA GLU A 12 6.989 -19.698 4.866 1.00 10.00 H new ATOM 0 HB2 GLU A 12 7.741 -21.554 6.448 1.00 10.00 H new ATOM 0 HB3 GLU A 12 6.081 -22.113 6.518 1.00 10.00 H new ATOM 0 HG2 GLU A 12 6.098 -22.583 4.088 1.00 10.00 H new ATOM 0 HG3 GLU A 12 7.716 -21.924 3.945 1.00 10.00 H new ATOM 189 N ARG A 13 3.831 -20.400 5.623 1.00 10.00 N ATOM 190 CA ARG A 13 2.485 -20.345 5.012 1.00 10.00 C ATOM 191 C ARG A 13 2.153 -18.946 4.499 1.00 10.00 C ATOM 192 O ARG A 13 1.640 -18.821 3.388 1.00 10.00 O ATOM 193 CB ARG A 13 1.378 -20.832 5.958 1.00 10.00 C ATOM 194 CG ARG A 13 1.179 -22.352 5.887 1.00 10.00 C ATOM 195 CD ARG A 13 -0.211 -22.714 6.427 1.00 10.00 C ATOM 196 NE ARG A 13 -0.382 -24.171 6.575 1.00 10.00 N ATOM 197 CZ ARG A 13 -1.355 -24.775 7.233 1.00 10.00 C ATOM 198 NH1 ARG A 13 -2.305 -24.108 7.826 1.00 10.00 N ATOM 199 NH2 ARG A 13 -1.394 -26.075 7.307 1.00 10.00 N ATOM 0 H ARG A 13 3.835 -20.577 6.628 1.00 10.00 H new ATOM 0 HA ARG A 13 2.520 -21.031 4.166 1.00 10.00 H new ATOM 0 HB2 ARG A 13 1.626 -20.548 6.981 1.00 10.00 H new ATOM 0 HB3 ARG A 13 0.442 -20.333 5.706 1.00 10.00 H new ATOM 0 HG2 ARG A 13 1.281 -22.695 4.857 1.00 10.00 H new ATOM 0 HG3 ARG A 13 1.950 -22.858 6.469 1.00 10.00 H new ATOM 0 HD2 ARG A 13 -0.362 -22.231 7.392 1.00 10.00 H new ATOM 0 HD3 ARG A 13 -0.975 -22.326 5.753 1.00 10.00 H new ATOM 0 HE ARG A 13 0.315 -24.767 6.128 1.00 10.00 H new ATOM 0 HH11 ARG A 13 -2.311 -23.089 7.790 1.00 10.00 H new ATOM 0 HH12 ARG A 13 -3.042 -24.605 8.326 1.00 10.00 H new ATOM 0 HH21 ARG A 13 -0.670 -26.633 6.855 1.00 10.00 H new ATOM 0 HH22 ARG A 13 -2.149 -26.534 7.817 1.00 10.00 H new ATOM 213 N CYS A 14 2.475 -17.893 5.255 1.00 10.00 N ATOM 214 CA CYS A 14 2.282 -16.520 4.802 1.00 10.00 C ATOM 215 C CYS A 14 3.152 -16.214 3.564 1.00 10.00 C ATOM 216 O CYS A 14 2.680 -15.581 2.623 1.00 10.00 O ATOM 217 CB CYS A 14 2.578 -15.587 5.977 1.00 10.00 C ATOM 218 SG CYS A 14 1.211 -15.661 7.172 1.00 10.00 S ATOM 0 H CYS A 14 2.874 -17.971 6.191 1.00 10.00 H new ATOM 0 HA CYS A 14 1.252 -16.366 4.481 1.00 10.00 H new ATOM 0 HB2 CYS A 14 3.512 -15.877 6.459 1.00 10.00 H new ATOM 0 HB3 CYS A 14 2.707 -14.565 5.620 1.00 10.00 H new ATOM 0 HG CYS A 14 1.238 -14.604 7.928 1.00 10.00 H new ATOM 224 N ALA A 15 4.394 -16.712 3.516 1.00 10.00 N ATOM 225 CA ALA A 15 5.290 -16.565 2.368 1.00 10.00 C ATOM 226 C ALA A 15 4.701 -17.241 1.114 1.00 10.00 C ATOM 227 O ALA A 15 4.702 -16.653 0.033 1.00 10.00 O ATOM 228 CB ALA A 15 6.663 -17.148 2.724 1.00 10.00 C ATOM 0 H ALA A 15 4.808 -17.236 4.287 1.00 10.00 H new ATOM 0 HA ALA A 15 5.404 -15.506 2.134 1.00 10.00 H new ATOM 0 HB1 ALA A 15 7.335 -17.042 1.873 1.00 10.00 H new ATOM 0 HB2 ALA A 15 7.074 -16.613 3.580 1.00 10.00 H new ATOM 0 HB3 ALA A 15 6.557 -18.204 2.972 1.00 10.00 H new ATOM 234 N ASP A 16 4.148 -18.452 1.254 1.00 10.00 N ATOM 235 CA ASP A 16 3.482 -19.161 0.156 1.00 10.00 C ATOM 236 C ASP A 16 2.215 -18.420 -0.313 1.00 10.00 C ATOM 237 O ASP A 16 1.987 -18.263 -1.512 1.00 10.00 O ATOM 238 CB ASP A 16 3.158 -20.597 0.581 1.00 10.00 C ATOM 239 CG ASP A 16 2.588 -21.408 -0.594 1.00 10.00 C ATOM 240 OD1 ASP A 16 3.279 -21.520 -1.635 1.00 10.00 O ATOM 241 OD2 ASP A 16 1.460 -21.942 -0.475 1.00 10.00 O ATOM 0 H ASP A 16 4.150 -18.968 2.134 1.00 10.00 H new ATOM 0 HA ASP A 16 4.164 -19.193 -0.693 1.00 10.00 H new ATOM 0 HB2 ASP A 16 4.060 -21.080 0.957 1.00 10.00 H new ATOM 0 HB3 ASP A 16 2.439 -20.583 1.400 1.00 10.00 H new ATOM 246 N ALA A 17 1.413 -17.906 0.624 1.00 10.00 N ATOM 247 CA ALA A 17 0.225 -17.101 0.334 1.00 10.00 C ATOM 248 C ALA A 17 0.572 -15.794 -0.418 1.00 10.00 C ATOM 249 O ALA A 17 -0.209 -15.328 -1.249 1.00 10.00 O ATOM 250 CB ALA A 17 -0.528 -16.840 1.642 1.00 10.00 C ATOM 0 H ALA A 17 1.575 -18.040 1.622 1.00 10.00 H new ATOM 0 HA ALA A 17 -0.425 -17.657 -0.342 1.00 10.00 H new ATOM 0 HB1 ALA A 17 -1.415 -16.241 1.438 1.00 10.00 H new ATOM 0 HB2 ALA A 17 -0.826 -17.790 2.086 1.00 10.00 H new ATOM 0 HB3 ALA A 17 0.121 -16.303 2.334 1.00 10.00 H new ATOM 256 N LEU A 18 1.737 -15.197 -0.139 1.00 10.00 N ATOM 257 CA LEU A 18 2.256 -14.001 -0.782 1.00 10.00 C ATOM 258 C LEU A 18 2.785 -14.329 -2.197 1.00 10.00 C ATOM 259 O LEU A 18 2.490 -13.594 -3.140 1.00 10.00 O ATOM 260 CB LEU A 18 3.323 -13.445 0.189 1.00 10.00 C ATOM 261 CG LEU A 18 4.321 -12.446 -0.394 1.00 10.00 C ATOM 262 CD1 LEU A 18 3.658 -11.156 -0.880 1.00 10.00 C ATOM 263 CD2 LEU A 18 5.373 -12.072 0.652 1.00 10.00 C ATOM 0 H LEU A 18 2.368 -15.558 0.577 1.00 10.00 H new ATOM 0 HA LEU A 18 1.495 -13.240 -0.957 1.00 10.00 H new ATOM 0 HB2 LEU A 18 2.809 -12.967 1.023 1.00 10.00 H new ATOM 0 HB3 LEU A 18 3.882 -14.286 0.599 1.00 10.00 H new ATOM 0 HG LEU A 18 4.778 -12.943 -1.250 1.00 10.00 H new ATOM 0 HD11 LEU A 18 4.417 -10.486 -1.283 1.00 10.00 H new ATOM 0 HD12 LEU A 18 2.931 -11.391 -1.658 1.00 10.00 H new ATOM 0 HD13 LEU A 18 3.152 -10.670 -0.046 1.00 10.00 H new ATOM 0 HD21 LEU A 18 6.077 -11.360 0.222 1.00 10.00 H new ATOM 0 HD22 LEU A 18 4.883 -11.622 1.516 1.00 10.00 H new ATOM 0 HD23 LEU A 18 5.909 -12.968 0.965 1.00 10.00 H new ATOM 275 N LYS A 19 3.551 -15.419 -2.379 1.00 10.00 N ATOM 276 CA LYS A 19 4.152 -15.819 -3.658 1.00 10.00 C ATOM 277 C LYS A 19 3.182 -16.101 -4.814 1.00 10.00 C ATOM 278 O LYS A 19 3.585 -15.989 -5.972 1.00 10.00 O ATOM 279 CB LYS A 19 5.134 -16.975 -3.402 1.00 10.00 C ATOM 280 CG LYS A 19 4.611 -18.420 -3.510 1.00 10.00 C ATOM 281 CD LYS A 19 5.097 -19.126 -4.786 1.00 10.00 C ATOM 282 CE LYS A 19 4.621 -20.583 -4.895 1.00 10.00 C ATOM 283 NZ LYS A 19 5.073 -21.415 -3.753 1.00 10.00 N ATOM 0 H LYS A 19 3.773 -16.061 -1.619 1.00 10.00 H new ATOM 0 HA LYS A 19 4.683 -14.944 -4.033 1.00 10.00 H new ATOM 0 HB2 LYS A 19 5.962 -16.869 -4.103 1.00 10.00 H new ATOM 0 HB3 LYS A 19 5.546 -16.845 -2.401 1.00 10.00 H new ATOM 0 HG2 LYS A 19 4.936 -18.987 -2.638 1.00 10.00 H new ATOM 0 HG3 LYS A 19 3.521 -18.411 -3.496 1.00 10.00 H new ATOM 0 HD2 LYS A 19 4.746 -18.571 -5.656 1.00 10.00 H new ATOM 0 HD3 LYS A 19 6.186 -19.104 -4.812 1.00 10.00 H new ATOM 0 HE2 LYS A 19 3.532 -20.603 -4.947 1.00 10.00 H new ATOM 0 HE3 LYS A 19 4.992 -21.015 -5.824 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 5.098 -22.414 -4.040 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 6.025 -21.115 -3.460 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 4.414 -21.300 -2.957 1.00 10.00 H new ATOM 297 N THR A 20 1.925 -16.455 -4.533 1.00 10.00 N ATOM 298 CA THR A 20 0.905 -16.719 -5.571 1.00 10.00 C ATOM 299 C THR A 20 0.309 -15.440 -6.177 1.00 10.00 C ATOM 300 O THR A 20 -0.296 -15.499 -7.251 1.00 10.00 O ATOM 301 CB THR A 20 -0.237 -17.602 -5.045 1.00 10.00 C ATOM 302 OG1 THR A 20 -0.805 -17.037 -3.885 1.00 10.00 O ATOM 303 CG2 THR A 20 0.246 -19.013 -4.702 1.00 10.00 C ATOM 0 H THR A 20 1.578 -16.569 -3.581 1.00 10.00 H new ATOM 0 HA THR A 20 1.441 -17.249 -6.359 1.00 10.00 H new ATOM 0 HB THR A 20 -0.979 -17.662 -5.842 1.00 10.00 H new ATOM 0 HG1 THR A 20 -1.532 -17.611 -3.564 1.00 10.00 H new ATOM 0 HG21 THR A 20 -0.592 -19.605 -4.334 1.00 10.00 H new ATOM 0 HG22 THR A 20 0.658 -19.484 -5.595 1.00 10.00 H new ATOM 0 HG23 THR A 20 1.016 -18.957 -3.933 1.00 10.00 H new ATOM 311 N LEU A 21 0.487 -14.278 -5.533 1.00 10.00 N ATOM 312 CA LEU A 21 0.024 -12.978 -6.027 1.00 10.00 C ATOM 313 C LEU A 21 0.872 -12.498 -7.229 1.00 10.00 C ATOM 314 O LEU A 21 2.038 -12.900 -7.342 1.00 10.00 O ATOM 315 CB LEU A 21 0.121 -11.950 -4.882 1.00 10.00 C ATOM 316 CG LEU A 21 -0.693 -12.281 -3.616 1.00 10.00 C ATOM 317 CD1 LEU A 21 -0.470 -11.192 -2.566 1.00 10.00 C ATOM 318 CD2 LEU A 21 -2.194 -12.374 -3.899 1.00 10.00 C ATOM 0 H LEU A 21 0.967 -14.217 -4.635 1.00 10.00 H new ATOM 0 HA LEU A 21 -1.008 -13.078 -6.364 1.00 10.00 H new ATOM 0 HB2 LEU A 21 1.169 -11.845 -4.601 1.00 10.00 H new ATOM 0 HB3 LEU A 21 -0.207 -10.981 -5.259 1.00 10.00 H new ATOM 0 HG LEU A 21 -0.349 -13.251 -3.258 1.00 10.00 H new ATOM 0 HD11 LEU A 21 -1.046 -11.426 -1.671 1.00 10.00 H new ATOM 0 HD12 LEU A 21 0.589 -11.142 -2.313 1.00 10.00 H new ATOM 0 HD13 LEU A 21 -0.794 -10.231 -2.964 1.00 10.00 H new ATOM 0 HD21 LEU A 21 -2.724 -12.609 -2.976 1.00 10.00 H new ATOM 0 HD22 LEU A 21 -2.550 -11.421 -4.290 1.00 10.00 H new ATOM 0 HD23 LEU A 21 -2.378 -13.158 -4.633 1.00 10.00 H new ATOM 330 N PRO A 22 0.339 -11.630 -8.117 1.00 10.00 N ATOM 331 CA PRO A 22 1.102 -11.067 -9.235 1.00 10.00 C ATOM 332 C PRO A 22 2.389 -10.380 -8.751 1.00 10.00 C ATOM 333 O PRO A 22 2.376 -9.678 -7.738 1.00 10.00 O ATOM 334 CB PRO A 22 0.167 -10.060 -9.921 1.00 10.00 C ATOM 335 CG PRO A 22 -1.231 -10.512 -9.505 1.00 10.00 C ATOM 336 CD PRO A 22 -1.013 -11.090 -8.108 1.00 10.00 C ATOM 0 HA PRO A 22 1.420 -11.850 -9.923 1.00 10.00 H new ATOM 0 HB2 PRO A 22 0.370 -9.040 -9.595 1.00 10.00 H new ATOM 0 HB3 PRO A 22 0.287 -10.078 -11.004 1.00 10.00 H new ATOM 0 HG2 PRO A 22 -1.935 -9.680 -9.491 1.00 10.00 H new ATOM 0 HG3 PRO A 22 -1.633 -11.258 -10.191 1.00 10.00 H new ATOM 0 HD2 PRO A 22 -1.123 -10.321 -7.344 1.00 10.00 H new ATOM 0 HD3 PRO A 22 -1.744 -11.867 -7.886 1.00 10.00 H new ATOM 344 N ASP A 23 3.502 -10.551 -9.470 1.00 10.00 N ATOM 345 CA ASP A 23 4.787 -9.944 -9.086 1.00 10.00 C ATOM 346 C ASP A 23 4.693 -8.414 -8.957 1.00 10.00 C ATOM 347 O ASP A 23 5.200 -7.833 -8.001 1.00 10.00 O ATOM 348 CB ASP A 23 5.865 -10.333 -10.101 1.00 10.00 C ATOM 349 CG ASP A 23 7.258 -9.917 -9.607 1.00 10.00 C ATOM 350 OD1 ASP A 23 7.871 -10.656 -8.804 1.00 10.00 O ATOM 351 OD2 ASP A 23 7.753 -8.836 -10.001 1.00 10.00 O ATOM 0 H ASP A 23 3.542 -11.106 -10.325 1.00 10.00 H new ATOM 0 HA ASP A 23 5.056 -10.328 -8.102 1.00 10.00 H new ATOM 0 HB2 ASP A 23 5.841 -11.410 -10.269 1.00 10.00 H new ATOM 0 HB3 ASP A 23 5.657 -9.856 -11.059 1.00 10.00 H new ATOM 356 N GLU A 24 3.993 -7.769 -9.894 1.00 10.00 N ATOM 357 CA GLU A 24 3.763 -6.316 -9.901 1.00 10.00 C ATOM 358 C GLU A 24 2.970 -5.802 -8.679 1.00 10.00 C ATOM 359 O GLU A 24 3.216 -4.688 -8.215 1.00 10.00 O ATOM 360 CB GLU A 24 3.103 -5.894 -11.226 1.00 10.00 C ATOM 361 CG GLU A 24 1.697 -6.471 -11.455 1.00 10.00 C ATOM 362 CD GLU A 24 1.178 -6.105 -12.860 1.00 10.00 C ATOM 363 OE1 GLU A 24 0.600 -5.003 -13.034 1.00 10.00 O ATOM 364 OE2 GLU A 24 1.341 -6.918 -13.803 1.00 10.00 O ATOM 0 H GLU A 24 3.561 -8.248 -10.684 1.00 10.00 H new ATOM 0 HA GLU A 24 4.741 -5.842 -9.820 1.00 10.00 H new ATOM 0 HB2 GLU A 24 3.044 -4.806 -11.256 1.00 10.00 H new ATOM 0 HB3 GLU A 24 3.746 -6.202 -12.051 1.00 10.00 H new ATOM 0 HG2 GLU A 24 1.721 -7.555 -11.342 1.00 10.00 H new ATOM 0 HG3 GLU A 24 1.013 -6.087 -10.698 1.00 10.00 H new ATOM 371 N GLU A 25 2.065 -6.613 -8.114 1.00 10.00 N ATOM 372 CA GLU A 25 1.304 -6.282 -6.895 1.00 10.00 C ATOM 373 C GLU A 25 2.218 -6.260 -5.658 1.00 10.00 C ATOM 374 O GLU A 25 2.037 -5.437 -4.762 1.00 10.00 O ATOM 375 CB GLU A 25 0.145 -7.279 -6.684 1.00 10.00 C ATOM 376 CG GLU A 25 -1.205 -6.747 -7.179 1.00 10.00 C ATOM 377 CD GLU A 25 -1.767 -5.652 -6.248 1.00 10.00 C ATOM 378 OE1 GLU A 25 -2.313 -5.989 -5.169 1.00 10.00 O ATOM 379 OE2 GLU A 25 -1.687 -4.450 -6.598 1.00 10.00 O ATOM 0 H GLU A 25 1.836 -7.531 -8.494 1.00 10.00 H new ATOM 0 HA GLU A 25 0.885 -5.284 -7.028 1.00 10.00 H new ATOM 0 HB2 GLU A 25 0.375 -8.209 -7.204 1.00 10.00 H new ATOM 0 HB3 GLU A 25 0.068 -7.518 -5.623 1.00 10.00 H new ATOM 0 HG2 GLU A 25 -1.090 -6.344 -8.185 1.00 10.00 H new ATOM 0 HG3 GLU A 25 -1.918 -7.569 -7.244 1.00 10.00 H new ATOM 386 N VAL A 26 3.202 -7.163 -5.606 1.00 10.00 N ATOM 387 CA VAL A 26 4.208 -7.238 -4.534 1.00 10.00 C ATOM 388 C VAL A 26 5.257 -6.128 -4.701 1.00 10.00 C ATOM 389 O VAL A 26 5.611 -5.443 -3.740 1.00 10.00 O ATOM 390 CB VAL A 26 4.859 -8.640 -4.534 1.00 10.00 C ATOM 391 CG1 VAL A 26 5.948 -8.786 -3.469 1.00 10.00 C ATOM 392 CG2 VAL A 26 3.806 -9.729 -4.276 1.00 10.00 C ATOM 0 H VAL A 26 3.327 -7.879 -6.322 1.00 10.00 H new ATOM 0 HA VAL A 26 3.724 -7.084 -3.570 1.00 10.00 H new ATOM 0 HB VAL A 26 5.309 -8.757 -5.520 1.00 10.00 H new ATOM 0 HG11 VAL A 26 6.370 -9.790 -3.515 1.00 10.00 H new ATOM 0 HG12 VAL A 26 6.734 -8.053 -3.650 1.00 10.00 H new ATOM 0 HG13 VAL A 26 5.517 -8.619 -2.482 1.00 10.00 H new ATOM 0 HG21 VAL A 26 4.286 -10.708 -4.280 1.00 10.00 H new ATOM 0 HG22 VAL A 26 3.337 -9.559 -3.307 1.00 10.00 H new ATOM 0 HG23 VAL A 26 3.047 -9.694 -5.058 1.00 10.00 H new ATOM 402 N ASP A 27 5.747 -5.929 -5.927 1.00 10.00 N ATOM 403 CA ASP A 27 6.768 -4.936 -6.276 1.00 10.00 C ATOM 404 C ASP A 27 6.335 -3.480 -6.023 1.00 10.00 C ATOM 405 O ASP A 27 7.154 -2.665 -5.592 1.00 10.00 O ATOM 406 CB ASP A 27 7.159 -5.130 -7.748 1.00 10.00 C ATOM 407 CG ASP A 27 8.498 -4.458 -8.079 1.00 10.00 C ATOM 408 OD1 ASP A 27 9.551 -5.070 -7.775 1.00 10.00 O ATOM 409 OD2 ASP A 27 8.501 -3.355 -8.676 1.00 10.00 O ATOM 0 H ASP A 27 5.434 -6.472 -6.731 1.00 10.00 H new ATOM 0 HA ASP A 27 7.621 -5.104 -5.619 1.00 10.00 H new ATOM 0 HB2 ASP A 27 7.223 -6.195 -7.969 1.00 10.00 H new ATOM 0 HB3 ASP A 27 6.379 -4.718 -8.388 1.00 10.00 H new ATOM 414 N SER A 28 5.059 -3.137 -6.251 1.00 10.00 N ATOM 415 CA SER A 28 4.551 -1.775 -6.022 1.00 10.00 C ATOM 416 C SER A 28 4.665 -1.329 -4.558 1.00 10.00 C ATOM 417 O SER A 28 4.961 -0.161 -4.301 1.00 10.00 O ATOM 418 CB SER A 28 3.112 -1.622 -6.525 1.00 10.00 C ATOM 419 OG SER A 28 2.211 -2.415 -5.773 1.00 10.00 O ATOM 0 H SER A 28 4.355 -3.789 -6.596 1.00 10.00 H new ATOM 0 HA SER A 28 5.194 -1.114 -6.603 1.00 10.00 H new ATOM 0 HB2 SER A 28 2.814 -0.575 -6.465 1.00 10.00 H new ATOM 0 HB3 SER A 28 3.060 -1.908 -7.575 1.00 10.00 H new ATOM 0 HG SER A 28 2.577 -3.319 -5.672 1.00 10.00 H new ATOM 425 N ILE A 29 4.486 -2.235 -3.585 1.00 10.00 N ATOM 426 CA ILE A 29 4.625 -1.915 -2.158 1.00 10.00 C ATOM 427 C ILE A 29 6.091 -1.615 -1.812 1.00 10.00 C ATOM 428 O ILE A 29 6.377 -0.683 -1.057 1.00 10.00 O ATOM 429 CB ILE A 29 4.064 -3.031 -1.248 1.00 10.00 C ATOM 430 CG1 ILE A 29 2.754 -3.673 -1.755 1.00 10.00 C ATOM 431 CG2 ILE A 29 3.861 -2.462 0.168 1.00 10.00 C ATOM 432 CD1 ILE A 29 1.569 -2.715 -1.950 1.00 10.00 C ATOM 0 H ILE A 29 4.241 -3.209 -3.766 1.00 10.00 H new ATOM 0 HA ILE A 29 4.029 -1.022 -1.969 1.00 10.00 H new ATOM 0 HB ILE A 29 4.799 -3.836 -1.251 1.00 10.00 H new ATOM 0 HG12 ILE A 29 2.958 -4.166 -2.706 1.00 10.00 H new ATOM 0 HG13 ILE A 29 2.456 -4.450 -1.050 1.00 10.00 H new ATOM 0 HG21 ILE A 29 3.465 -3.241 0.820 1.00 10.00 H new ATOM 0 HG22 ILE A 29 4.816 -2.112 0.560 1.00 10.00 H new ATOM 0 HG23 ILE A 29 3.158 -1.630 0.128 1.00 10.00 H new ATOM 0 HD11 ILE A 29 0.704 -3.274 -2.308 1.00 10.00 H new ATOM 0 HD12 ILE A 29 1.326 -2.239 -1.000 1.00 10.00 H new ATOM 0 HD13 ILE A 29 1.835 -1.951 -2.681 1.00 10.00 H new ATOM 444 N LEU A 30 7.044 -2.345 -2.404 1.00 10.00 N ATOM 445 CA LEU A 30 8.476 -2.077 -2.210 1.00 10.00 C ATOM 446 C LEU A 30 8.881 -0.678 -2.715 1.00 10.00 C ATOM 447 O LEU A 30 9.777 -0.055 -2.145 1.00 10.00 O ATOM 448 CB LEU A 30 9.334 -3.170 -2.872 1.00 10.00 C ATOM 449 CG LEU A 30 9.207 -4.570 -2.243 1.00 10.00 C ATOM 450 CD1 LEU A 30 10.176 -5.519 -2.946 1.00 10.00 C ATOM 451 CD2 LEU A 30 9.547 -4.556 -0.752 1.00 10.00 C ATOM 0 H LEU A 30 6.849 -3.130 -3.025 1.00 10.00 H new ATOM 0 HA LEU A 30 8.662 -2.095 -1.136 1.00 10.00 H new ATOM 0 HB2 LEU A 30 9.062 -3.236 -3.925 1.00 10.00 H new ATOM 0 HB3 LEU A 30 10.379 -2.864 -2.832 1.00 10.00 H new ATOM 0 HG LEU A 30 8.174 -4.897 -2.360 1.00 10.00 H new ATOM 0 HD11 LEU A 30 10.094 -6.514 -2.508 1.00 10.00 H new ATOM 0 HD12 LEU A 30 9.931 -5.569 -4.007 1.00 10.00 H new ATOM 0 HD13 LEU A 30 11.196 -5.153 -2.826 1.00 10.00 H new ATOM 0 HD21 LEU A 30 9.445 -5.562 -0.346 1.00 10.00 H new ATOM 0 HD22 LEU A 30 10.572 -4.212 -0.616 1.00 10.00 H new ATOM 0 HD23 LEU A 30 8.866 -3.884 -0.230 1.00 10.00 H new ATOM 463 N ALA A 31 8.196 -0.164 -3.741 1.00 10.00 N ATOM 464 CA ALA A 31 8.408 1.172 -4.301 1.00 10.00 C ATOM 465 C ALA A 31 7.728 2.310 -3.496 1.00 10.00 C ATOM 466 O ALA A 31 7.936 3.484 -3.812 1.00 10.00 O ATOM 467 CB ALA A 31 7.917 1.153 -5.755 1.00 10.00 C ATOM 0 H ALA A 31 7.458 -0.682 -4.218 1.00 10.00 H new ATOM 0 HA ALA A 31 9.473 1.397 -4.247 1.00 10.00 H new ATOM 0 HB1 ALA A 31 8.062 2.137 -6.201 1.00 10.00 H new ATOM 0 HB2 ALA A 31 8.482 0.412 -6.320 1.00 10.00 H new ATOM 0 HB3 ALA A 31 6.858 0.897 -5.778 1.00 10.00 H new ATOM 473 N GLU A 32 6.924 1.996 -2.469 1.00 10.00 N ATOM 474 CA GLU A 32 6.177 2.977 -1.655 1.00 10.00 C ATOM 475 C GLU A 32 6.441 2.886 -0.136 1.00 10.00 C ATOM 476 O GLU A 32 6.314 3.895 0.561 1.00 10.00 O ATOM 477 CB GLU A 32 4.669 2.819 -1.923 1.00 10.00 C ATOM 478 CG GLU A 32 4.228 3.196 -3.349 1.00 10.00 C ATOM 479 CD GLU A 32 4.451 4.683 -3.707 1.00 10.00 C ATOM 480 OE1 GLU A 32 4.326 5.568 -2.825 1.00 10.00 O ATOM 481 OE2 GLU A 32 4.710 4.987 -4.898 1.00 10.00 O ATOM 0 H GLU A 32 6.769 1.033 -2.172 1.00 10.00 H new ATOM 0 HA GLU A 32 6.537 3.959 -1.962 1.00 10.00 H new ATOM 0 HB2 GLU A 32 4.386 1.784 -1.731 1.00 10.00 H new ATOM 0 HB3 GLU A 32 4.120 3.437 -1.212 1.00 10.00 H new ATOM 0 HG2 GLU A 32 4.772 2.576 -4.062 1.00 10.00 H new ATOM 0 HG3 GLU A 32 3.170 2.960 -3.465 1.00 10.00 H new ATOM 488 N ASP A 33 6.820 1.715 0.391 1.00 10.00 N ATOM 489 CA ASP A 33 7.102 1.491 1.823 1.00 10.00 C ATOM 490 C ASP A 33 8.336 0.605 2.095 1.00 10.00 C ATOM 491 O ASP A 33 8.970 0.739 3.144 1.00 10.00 O ATOM 492 CB ASP A 33 5.861 0.875 2.489 1.00 10.00 C ATOM 493 CG ASP A 33 5.916 0.992 4.023 1.00 10.00 C ATOM 494 OD1 ASP A 33 5.818 2.129 4.546 1.00 10.00 O ATOM 495 OD2 ASP A 33 6.024 -0.048 4.715 1.00 10.00 O ATOM 0 H ASP A 33 6.943 0.875 -0.175 1.00 10.00 H new ATOM 0 HA ASP A 33 7.337 2.466 2.250 1.00 10.00 H new ATOM 0 HB2 ASP A 33 4.965 1.373 2.119 1.00 10.00 H new ATOM 0 HB3 ASP A 33 5.781 -0.175 2.207 1.00 10.00 H new ATOM 500 N GLY A 34 8.707 -0.279 1.159 1.00 10.00 N ATOM 501 CA GLY A 34 9.886 -1.156 1.270 1.00 10.00 C ATOM 502 C GLY A 34 9.667 -2.473 2.033 1.00 10.00 C ATOM 503 O GLY A 34 10.585 -3.291 2.103 1.00 10.00 O ATOM 0 H GLY A 34 8.190 -0.409 0.289 1.00 10.00 H new ATOM 0 HA2 GLY A 34 10.235 -1.393 0.265 1.00 10.00 H new ATOM 0 HA3 GLY A 34 10.684 -0.601 1.762 1.00 10.00 H new ATOM 507 N GLU A 35 8.471 -2.702 2.583 1.00 10.00 N ATOM 508 CA GLU A 35 8.083 -3.905 3.337 1.00 10.00 C ATOM 509 C GLU A 35 6.573 -4.181 3.208 1.00 10.00 C ATOM 510 O GLU A 35 5.795 -3.300 2.836 1.00 10.00 O ATOM 511 CB GLU A 35 8.403 -3.765 4.842 1.00 10.00 C ATOM 512 CG GLU A 35 9.872 -3.478 5.172 1.00 10.00 C ATOM 513 CD GLU A 35 10.129 -3.564 6.688 1.00 10.00 C ATOM 514 OE1 GLU A 35 9.902 -2.560 7.407 1.00 10.00 O ATOM 515 OE2 GLU A 35 10.577 -4.632 7.172 1.00 10.00 O ATOM 0 H GLU A 35 7.711 -2.026 2.514 1.00 10.00 H new ATOM 0 HA GLU A 35 8.658 -4.727 2.911 1.00 10.00 H new ATOM 0 HB2 GLU A 35 7.791 -2.963 5.254 1.00 10.00 H new ATOM 0 HB3 GLU A 35 8.106 -4.684 5.347 1.00 10.00 H new ATOM 0 HG2 GLU A 35 10.511 -4.191 4.651 1.00 10.00 H new ATOM 0 HG3 GLU A 35 10.142 -2.486 4.810 1.00 10.00 H new ATOM 522 N ILE A 36 6.158 -5.406 3.540 1.00 10.00 N ATOM 523 CA ILE A 36 4.772 -5.888 3.512 1.00 10.00 C ATOM 524 C ILE A 36 4.455 -6.585 4.843 1.00 10.00 C ATOM 525 O ILE A 36 5.250 -7.381 5.343 1.00 10.00 O ATOM 526 CB ILE A 36 4.568 -6.849 2.315 1.00 10.00 C ATOM 527 CG1 ILE A 36 4.926 -6.148 0.984 1.00 10.00 C ATOM 528 CG2 ILE A 36 3.123 -7.385 2.267 1.00 10.00 C ATOM 529 CD1 ILE A 36 4.885 -7.067 -0.233 1.00 10.00 C ATOM 0 H ILE A 36 6.811 -6.125 3.851 1.00 10.00 H new ATOM 0 HA ILE A 36 4.089 -5.048 3.385 1.00 10.00 H new ATOM 0 HB ILE A 36 5.238 -7.697 2.454 1.00 10.00 H new ATOM 0 HG12 ILE A 36 4.235 -5.320 0.824 1.00 10.00 H new ATOM 0 HG13 ILE A 36 5.924 -5.719 1.069 1.00 10.00 H new ATOM 0 HG21 ILE A 36 3.012 -8.057 1.416 1.00 10.00 H new ATOM 0 HG22 ILE A 36 2.905 -7.927 3.187 1.00 10.00 H new ATOM 0 HG23 ILE A 36 2.429 -6.551 2.164 1.00 10.00 H new ATOM 0 HD11 ILE A 36 5.148 -6.500 -1.126 1.00 10.00 H new ATOM 0 HD12 ILE A 36 5.596 -7.882 -0.098 1.00 10.00 H new ATOM 0 HD13 ILE A 36 3.881 -7.477 -0.346 1.00 10.00 H new ATOM 541 N ASP A 37 3.276 -6.307 5.398 1.00 10.00 N ATOM 542 CA ASP A 37 2.749 -6.918 6.625 1.00 10.00 C ATOM 543 C ASP A 37 1.607 -7.877 6.256 1.00 10.00 C ATOM 544 O ASP A 37 0.728 -7.523 5.463 1.00 10.00 O ATOM 545 CB ASP A 37 2.267 -5.810 7.574 1.00 10.00 C ATOM 546 CG ASP A 37 1.545 -6.368 8.814 1.00 10.00 C ATOM 547 OD1 ASP A 37 2.151 -7.171 9.560 1.00 10.00 O ATOM 548 OD2 ASP A 37 0.370 -5.996 9.046 1.00 10.00 O ATOM 0 H ASP A 37 2.635 -5.625 4.993 1.00 10.00 H new ATOM 0 HA ASP A 37 3.526 -7.489 7.134 1.00 10.00 H new ATOM 0 HB2 ASP A 37 3.121 -5.213 7.893 1.00 10.00 H new ATOM 0 HB3 ASP A 37 1.594 -5.142 7.036 1.00 10.00 H new ATOM 553 N MET A 38 1.620 -9.091 6.813 1.00 10.00 N ATOM 554 CA MET A 38 0.629 -10.131 6.518 1.00 10.00 C ATOM 555 C MET A 38 0.159 -10.847 7.788 1.00 10.00 C ATOM 556 O MET A 38 0.952 -11.147 8.681 1.00 10.00 O ATOM 557 CB MET A 38 1.244 -11.108 5.504 1.00 10.00 C ATOM 558 CG MET A 38 0.187 -11.972 4.814 1.00 10.00 C ATOM 559 SD MET A 38 0.843 -12.889 3.397 1.00 10.00 S ATOM 560 CE MET A 38 -0.710 -13.415 2.628 1.00 10.00 C ATOM 0 H MET A 38 2.326 -9.383 7.489 1.00 10.00 H new ATOM 0 HA MET A 38 -0.263 -9.674 6.089 1.00 10.00 H new ATOM 0 HB2 MET A 38 1.798 -10.546 4.752 1.00 10.00 H new ATOM 0 HB3 MET A 38 1.961 -11.752 6.013 1.00 10.00 H new ATOM 0 HG2 MET A 38 -0.227 -12.676 5.536 1.00 10.00 H new ATOM 0 HG3 MET A 38 -0.634 -11.337 4.481 1.00 10.00 H new ATOM 0 HE1 MET A 38 -0.494 -13.967 1.713 1.00 10.00 H new ATOM 0 HE2 MET A 38 -1.259 -14.056 3.318 1.00 10.00 H new ATOM 0 HE3 MET A 38 -1.313 -12.539 2.389 1.00 10.00 H new ATOM 570 N HIS A 39 -1.143 -11.125 7.865 1.00 10.00 N ATOM 571 CA HIS A 39 -1.788 -11.782 9.003 1.00 10.00 C ATOM 572 C HIS A 39 -1.902 -13.300 8.786 1.00 10.00 C ATOM 573 O HIS A 39 -2.328 -13.764 7.724 1.00 10.00 O ATOM 574 CB HIS A 39 -3.176 -11.144 9.179 1.00 10.00 C ATOM 575 CG HIS A 39 -4.029 -11.703 10.295 1.00 10.00 C ATOM 576 ND1 HIS A 39 -3.623 -12.069 11.561 1.00 10.00 N ATOM 577 CD2 HIS A 39 -5.390 -11.855 10.256 1.00 10.00 C ATOM 578 CE1 HIS A 39 -4.711 -12.423 12.264 1.00 10.00 C ATOM 579 NE2 HIS A 39 -5.818 -12.311 11.510 1.00 10.00 N ATOM 0 H HIS A 39 -1.796 -10.893 7.117 1.00 10.00 H new ATOM 0 HA HIS A 39 -1.188 -11.644 9.903 1.00 10.00 H new ATOM 0 HB2 HIS A 39 -3.043 -10.076 9.351 1.00 10.00 H new ATOM 0 HB3 HIS A 39 -3.724 -11.250 8.243 1.00 10.00 H new ATOM 0 HD1 HIS A 39 -2.662 -12.071 11.904 1.00 10.00 H new ATOM 0 HD2 HIS A 39 -6.024 -11.657 9.405 1.00 10.00 H new ATOM 0 HE1 HIS A 39 -4.698 -12.752 13.293 1.00 10.00 H new ATOM 587 N CYS A 40 -1.558 -14.068 9.822 1.00 10.00 N ATOM 588 CA CYS A 40 -1.679 -15.516 9.877 1.00 10.00 C ATOM 589 C CYS A 40 -3.141 -15.875 10.203 1.00 10.00 C ATOM 590 O CYS A 40 -3.491 -16.141 11.354 1.00 10.00 O ATOM 591 CB CYS A 40 -0.674 -16.052 10.910 1.00 10.00 C ATOM 592 SG CYS A 40 -0.698 -17.870 10.954 1.00 10.00 S ATOM 0 H CYS A 40 -1.171 -13.675 10.680 1.00 10.00 H new ATOM 0 HA CYS A 40 -1.439 -15.984 8.922 1.00 10.00 H new ATOM 0 HB2 CYS A 40 0.329 -15.703 10.663 1.00 10.00 H new ATOM 0 HB3 CYS A 40 -0.915 -15.657 11.897 1.00 10.00 H new ATOM 0 HG CYS A 40 0.161 -18.294 11.833 1.00 10.00 H new ATOM 597 N ASP A 41 -4.020 -15.857 9.196 1.00 10.00 N ATOM 598 CA ASP A 41 -5.442 -16.213 9.356 1.00 10.00 C ATOM 599 C ASP A 41 -5.633 -17.639 9.926 1.00 10.00 C ATOM 600 O ASP A 41 -6.679 -17.961 10.495 1.00 10.00 O ATOM 601 CB ASP A 41 -6.172 -16.085 8.009 1.00 10.00 C ATOM 602 CG ASP A 41 -6.435 -14.622 7.616 1.00 10.00 C ATOM 603 OD1 ASP A 41 -7.335 -13.988 8.218 1.00 10.00 O ATOM 604 OD2 ASP A 41 -5.779 -14.115 6.675 1.00 10.00 O ATOM 0 H ASP A 41 -3.769 -15.595 8.243 1.00 10.00 H new ATOM 0 HA ASP A 41 -5.870 -15.516 10.076 1.00 10.00 H new ATOM 0 HB2 ASP A 41 -5.578 -16.565 7.231 1.00 10.00 H new ATOM 0 HB3 ASP A 41 -7.121 -16.619 8.062 1.00 10.00 H new ATOM 609 N TYR A 42 -4.607 -18.486 9.791 1.00 10.00 N ATOM 610 CA TYR A 42 -4.543 -19.858 10.282 1.00 10.00 C ATOM 611 C TYR A 42 -4.487 -19.972 11.819 1.00 10.00 C ATOM 612 O TYR A 42 -5.107 -20.883 12.380 1.00 10.00 O ATOM 613 CB TYR A 42 -3.274 -20.498 9.700 1.00 10.00 C ATOM 614 CG TYR A 42 -3.186 -20.490 8.182 1.00 10.00 C ATOM 615 CD1 TYR A 42 -4.065 -21.290 7.426 1.00 10.00 C ATOM 616 CD2 TYR A 42 -2.251 -19.661 7.526 1.00 10.00 C ATOM 617 CE1 TYR A 42 -4.014 -21.261 6.019 1.00 10.00 C ATOM 618 CE2 TYR A 42 -2.213 -19.615 6.119 1.00 10.00 C ATOM 619 CZ TYR A 42 -3.093 -20.418 5.360 1.00 10.00 C ATOM 620 OH TYR A 42 -3.055 -20.391 4.000 1.00 10.00 O ATOM 0 H TYR A 42 -3.752 -18.212 9.307 1.00 10.00 H new ATOM 0 HA TYR A 42 -5.458 -20.361 9.968 1.00 10.00 H new ATOM 0 HB2 TYR A 42 -2.405 -19.976 10.102 1.00 10.00 H new ATOM 0 HB3 TYR A 42 -3.214 -21.530 10.047 1.00 10.00 H new ATOM 0 HD1 TYR A 42 -4.779 -21.927 7.926 1.00 10.00 H new ATOM 0 HD2 TYR A 42 -1.564 -19.061 8.104 1.00 10.00 H new ATOM 0 HE1 TYR A 42 -4.681 -21.885 5.443 1.00 10.00 H new ATOM 0 HE2 TYR A 42 -1.510 -18.965 5.620 1.00 10.00 H new ATOM 0 HH TYR A 42 -2.367 -19.759 3.704 1.00 10.00 H new ATOM 630 N CYS A 43 -3.737 -19.079 12.483 1.00 10.00 N ATOM 631 CA CYS A 43 -3.461 -19.123 13.930 1.00 10.00 C ATOM 632 C CYS A 43 -3.773 -17.834 14.727 1.00 10.00 C ATOM 633 O CYS A 43 -4.077 -17.918 15.920 1.00 10.00 O ATOM 634 CB CYS A 43 -1.975 -19.481 14.122 1.00 10.00 C ATOM 635 SG CYS A 43 -1.475 -20.931 13.146 1.00 10.00 S ATOM 0 H CYS A 43 -3.294 -18.286 12.018 1.00 10.00 H new ATOM 0 HA CYS A 43 -4.143 -19.870 14.335 1.00 10.00 H new ATOM 0 HB2 CYS A 43 -1.360 -18.627 13.839 1.00 10.00 H new ATOM 0 HB3 CYS A 43 -1.785 -19.675 15.178 1.00 10.00 H new ATOM 0 HG CYS A 43 -0.215 -21.178 13.350 1.00 10.00 H new ATOM 640 N GLY A 44 -3.698 -16.655 14.100 1.00 10.00 N ATOM 641 CA GLY A 44 -3.970 -15.342 14.710 1.00 10.00 C ATOM 642 C GLY A 44 -2.765 -14.386 14.776 1.00 10.00 C ATOM 643 O GLY A 44 -2.937 -13.209 15.102 1.00 10.00 O ATOM 0 H GLY A 44 -3.437 -16.583 13.117 1.00 10.00 H new ATOM 0 HA2 GLY A 44 -4.768 -14.857 14.148 1.00 10.00 H new ATOM 0 HA3 GLY A 44 -4.344 -15.500 15.722 1.00 10.00 H new ATOM 647 N ASN A 45 -1.553 -14.867 14.478 1.00 10.00 N ATOM 648 CA ASN A 45 -0.304 -14.090 14.485 1.00 10.00 C ATOM 649 C ASN A 45 -0.179 -13.146 13.256 1.00 10.00 C ATOM 650 O ASN A 45 -1.091 -13.041 12.433 1.00 10.00 O ATOM 651 CB ASN A 45 0.858 -15.112 14.578 1.00 10.00 C ATOM 652 CG ASN A 45 2.197 -14.506 14.981 1.00 10.00 C ATOM 653 OD1 ASN A 45 2.274 -13.427 15.553 1.00 10.00 O ATOM 654 ND2 ASN A 45 3.296 -15.155 14.681 1.00 10.00 N ATOM 0 H ASN A 45 -1.407 -15.842 14.216 1.00 10.00 H new ATOM 0 HA ASN A 45 -0.282 -13.415 15.340 1.00 10.00 H new ATOM 0 HB2 ASN A 45 0.590 -15.884 15.299 1.00 10.00 H new ATOM 0 HB3 ASN A 45 0.971 -15.604 13.612 1.00 10.00 H new ATOM 0 HD21 ASN A 45 4.204 -14.760 14.924 1.00 10.00 H new ATOM 0 HD22 ASN A 45 3.243 -16.055 14.204 1.00 10.00 H new ATOM 661 N HIS A 46 0.965 -12.481 13.087 1.00 10.00 N ATOM 662 CA HIS A 46 1.306 -11.660 11.918 1.00 10.00 C ATOM 663 C HIS A 46 2.805 -11.809 11.597 1.00 10.00 C ATOM 664 O HIS A 46 3.578 -12.266 12.446 1.00 10.00 O ATOM 665 CB HIS A 46 0.875 -10.195 12.113 1.00 10.00 C ATOM 666 CG HIS A 46 1.919 -9.302 12.740 1.00 10.00 C ATOM 667 ND1 HIS A 46 2.579 -8.271 12.109 1.00 10.00 N ATOM 668 CD2 HIS A 46 2.413 -9.377 14.015 1.00 10.00 C ATOM 669 CE1 HIS A 46 3.449 -7.733 12.978 1.00 10.00 C ATOM 670 NE2 HIS A 46 3.385 -8.375 14.161 1.00 10.00 N ATOM 0 H HIS A 46 1.709 -12.498 13.785 1.00 10.00 H new ATOM 0 HA HIS A 46 0.748 -12.018 11.053 1.00 10.00 H new ATOM 0 HB2 HIS A 46 0.599 -9.781 11.143 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -0.020 -10.175 12.735 1.00 10.00 H new ATOM 0 HD1 HIS A 46 2.432 -7.968 11.146 1.00 10.00 H new ATOM 0 HD2 HIS A 46 2.109 -10.082 14.774 1.00 10.00 H new ATOM 0 HE1 HIS A 46 4.106 -6.904 12.760 1.00 10.00 H new ATOM 678 N TYR A 47 3.229 -11.425 10.391 1.00 10.00 N ATOM 679 CA TYR A 47 4.598 -11.550 9.915 1.00 10.00 C ATOM 680 C TYR A 47 4.916 -10.397 8.973 1.00 10.00 C ATOM 681 O TYR A 47 4.028 -9.845 8.315 1.00 10.00 O ATOM 682 CB TYR A 47 4.761 -12.879 9.162 1.00 10.00 C ATOM 683 CG TYR A 47 4.657 -14.112 10.040 1.00 10.00 C ATOM 684 CD1 TYR A 47 5.715 -14.444 10.909 1.00 10.00 C ATOM 685 CD2 TYR A 47 3.490 -14.902 10.019 1.00 10.00 C ATOM 686 CE1 TYR A 47 5.598 -15.552 11.770 1.00 10.00 C ATOM 687 CE2 TYR A 47 3.373 -16.018 10.871 1.00 10.00 C ATOM 688 CZ TYR A 47 4.423 -16.333 11.758 1.00 10.00 C ATOM 689 OH TYR A 47 4.306 -17.372 12.625 1.00 10.00 O ATOM 0 H TYR A 47 2.605 -11.006 9.701 1.00 10.00 H new ATOM 0 HA TYR A 47 5.279 -11.526 10.766 1.00 10.00 H new ATOM 0 HB2 TYR A 47 4.001 -12.937 8.383 1.00 10.00 H new ATOM 0 HB3 TYR A 47 5.730 -12.884 8.663 1.00 10.00 H new ATOM 0 HD1 TYR A 47 6.616 -13.849 10.915 1.00 10.00 H new ATOM 0 HD2 TYR A 47 2.682 -14.651 9.347 1.00 10.00 H new ATOM 0 HE1 TYR A 47 6.407 -15.804 12.439 1.00 10.00 H new ATOM 0 HE2 TYR A 47 2.483 -16.629 10.845 1.00 10.00 H new ATOM 0 HH TYR A 47 3.440 -17.811 12.494 1.00 10.00 H new ATOM 699 N LEU A 48 6.201 -10.066 8.891 1.00 10.00 N ATOM 700 CA LEU A 48 6.713 -9.008 8.034 1.00 10.00 C ATOM 701 C LEU A 48 7.616 -9.594 6.937 1.00 10.00 C ATOM 702 O LEU A 48 8.304 -10.596 7.162 1.00 10.00 O ATOM 703 CB LEU A 48 7.485 -7.973 8.879 1.00 10.00 C ATOM 704 CG LEU A 48 6.657 -7.232 9.947 1.00 10.00 C ATOM 705 CD1 LEU A 48 7.575 -6.351 10.795 1.00 10.00 C ATOM 706 CD2 LEU A 48 5.588 -6.336 9.323 1.00 10.00 C ATOM 0 H LEU A 48 6.928 -10.537 9.430 1.00 10.00 H new ATOM 0 HA LEU A 48 5.873 -8.508 7.551 1.00 10.00 H new ATOM 0 HB2 LEU A 48 8.313 -8.480 9.375 1.00 10.00 H new ATOM 0 HB3 LEU A 48 7.921 -7.234 8.206 1.00 10.00 H new ATOM 0 HG LEU A 48 6.169 -7.992 10.557 1.00 10.00 H new ATOM 0 HD11 LEU A 48 6.985 -5.829 11.548 1.00 10.00 H new ATOM 0 HD12 LEU A 48 8.323 -6.973 11.287 1.00 10.00 H new ATOM 0 HD13 LEU A 48 8.072 -5.622 10.155 1.00 10.00 H new ATOM 0 HD21 LEU A 48 5.029 -5.833 10.112 1.00 10.00 H new ATOM 0 HD22 LEU A 48 6.064 -5.591 8.685 1.00 10.00 H new ATOM 0 HD23 LEU A 48 4.907 -6.943 8.726 1.00 10.00 H new ATOM 718 N PHE A 49 7.618 -8.966 5.762 1.00 10.00 N ATOM 719 CA PHE A 49 8.421 -9.353 4.596 1.00 10.00 C ATOM 720 C PHE A 49 9.083 -8.119 3.976 1.00 10.00 C ATOM 721 O PHE A 49 8.453 -7.067 3.870 1.00 10.00 O ATOM 722 CB PHE A 49 7.530 -10.050 3.559 1.00 10.00 C ATOM 723 CG PHE A 49 6.932 -11.359 4.033 1.00 10.00 C ATOM 724 CD1 PHE A 49 7.677 -12.546 3.922 1.00 10.00 C ATOM 725 CD2 PHE A 49 5.643 -11.391 4.600 1.00 10.00 C ATOM 726 CE1 PHE A 49 7.136 -13.762 4.370 1.00 10.00 C ATOM 727 CE2 PHE A 49 5.101 -12.609 5.048 1.00 10.00 C ATOM 728 CZ PHE A 49 5.846 -13.795 4.927 1.00 10.00 C ATOM 0 H PHE A 49 7.041 -8.144 5.586 1.00 10.00 H new ATOM 0 HA PHE A 49 9.201 -10.043 4.917 1.00 10.00 H new ATOM 0 HB2 PHE A 49 6.722 -9.375 3.279 1.00 10.00 H new ATOM 0 HB3 PHE A 49 8.116 -10.236 2.659 1.00 10.00 H new ATOM 0 HD1 PHE A 49 8.667 -12.523 3.491 1.00 10.00 H new ATOM 0 HD2 PHE A 49 5.071 -10.480 4.691 1.00 10.00 H new ATOM 0 HE1 PHE A 49 7.711 -14.672 4.287 1.00 10.00 H new ATOM 0 HE2 PHE A 49 4.113 -12.633 5.485 1.00 10.00 H new ATOM 0 HZ PHE A 49 5.427 -14.732 5.262 1.00 10.00 H new ATOM 738 N ASN A 50 10.344 -8.242 3.558 1.00 10.00 N ATOM 739 CA ASN A 50 11.123 -7.157 2.945 1.00 10.00 C ATOM 740 C ASN A 50 11.632 -7.502 1.534 1.00 10.00 C ATOM 741 O ASN A 50 11.383 -8.586 1.003 1.00 10.00 O ATOM 742 CB ASN A 50 12.247 -6.741 3.917 1.00 10.00 C ATOM 743 CG ASN A 50 13.263 -7.838 4.199 1.00 10.00 C ATOM 744 OD1 ASN A 50 13.650 -8.600 3.327 1.00 10.00 O ATOM 745 ND2 ASN A 50 13.744 -7.942 5.416 1.00 10.00 N ATOM 0 H ASN A 50 10.866 -9.115 3.636 1.00 10.00 H new ATOM 0 HA ASN A 50 10.469 -6.300 2.784 1.00 10.00 H new ATOM 0 HB2 ASN A 50 12.767 -5.876 3.505 1.00 10.00 H new ATOM 0 HB3 ASN A 50 11.799 -6.425 4.859 1.00 10.00 H new ATOM 0 HD21 ASN A 50 14.439 -8.658 5.630 1.00 10.00 H new ATOM 0 HD22 ASN A 50 13.423 -7.307 6.147 1.00 10.00 H new ATOM 752 N ALA A 51 12.366 -6.569 0.925 1.00 10.00 N ATOM 753 CA ALA A 51 12.940 -6.732 -0.413 1.00 10.00 C ATOM 754 C ALA A 51 13.834 -7.984 -0.553 1.00 10.00 C ATOM 755 O ALA A 51 13.774 -8.662 -1.579 1.00 10.00 O ATOM 756 CB ALA A 51 13.708 -5.454 -0.767 1.00 10.00 C ATOM 0 H ALA A 51 12.581 -5.668 1.352 1.00 10.00 H new ATOM 0 HA ALA A 51 12.122 -6.892 -1.116 1.00 10.00 H new ATOM 0 HB1 ALA A 51 14.144 -5.555 -1.761 1.00 10.00 H new ATOM 0 HB2 ALA A 51 13.026 -4.604 -0.755 1.00 10.00 H new ATOM 0 HB3 ALA A 51 14.502 -5.293 -0.038 1.00 10.00 H new ATOM 762 N MET A 52 14.626 -8.328 0.472 1.00 10.00 N ATOM 763 CA MET A 52 15.482 -9.526 0.470 1.00 10.00 C ATOM 764 C MET A 52 14.652 -10.817 0.565 1.00 10.00 C ATOM 765 O MET A 52 14.951 -11.791 -0.126 1.00 10.00 O ATOM 766 CB MET A 52 16.513 -9.470 1.609 1.00 10.00 C ATOM 767 CG MET A 52 17.467 -8.278 1.469 1.00 10.00 C ATOM 768 SD MET A 52 18.747 -8.209 2.753 1.00 10.00 S ATOM 769 CE MET A 52 19.611 -6.701 2.231 1.00 10.00 C ATOM 0 H MET A 52 14.692 -7.781 1.331 1.00 10.00 H new ATOM 0 HA MET A 52 16.015 -9.538 -0.481 1.00 10.00 H new ATOM 0 HB2 MET A 52 15.993 -9.406 2.565 1.00 10.00 H new ATOM 0 HB3 MET A 52 17.089 -10.395 1.621 1.00 10.00 H new ATOM 0 HG2 MET A 52 17.948 -8.322 0.492 1.00 10.00 H new ATOM 0 HG3 MET A 52 16.887 -7.355 1.497 1.00 10.00 H new ATOM 0 HE1 MET A 52 20.438 -6.501 2.913 1.00 10.00 H new ATOM 0 HE2 MET A 52 19.998 -6.834 1.221 1.00 10.00 H new ATOM 0 HE3 MET A 52 18.917 -5.861 2.246 1.00 10.00 H new ATOM 779 N ASP A 53 13.578 -10.824 1.363 1.00 10.00 N ATOM 780 CA ASP A 53 12.658 -11.963 1.458 1.00 10.00 C ATOM 781 C ASP A 53 11.970 -12.208 0.108 1.00 10.00 C ATOM 782 O ASP A 53 11.919 -13.334 -0.385 1.00 10.00 O ATOM 783 CB ASP A 53 11.575 -11.693 2.512 1.00 10.00 C ATOM 784 CG ASP A 53 12.070 -11.731 3.958 1.00 10.00 C ATOM 785 OD1 ASP A 53 12.819 -12.660 4.339 1.00 10.00 O ATOM 786 OD2 ASP A 53 11.582 -10.909 4.765 1.00 10.00 O ATOM 0 H ASP A 53 13.322 -10.039 1.962 1.00 10.00 H new ATOM 0 HA ASP A 53 13.240 -12.839 1.743 1.00 10.00 H new ATOM 0 HB2 ASP A 53 11.134 -10.715 2.318 1.00 10.00 H new ATOM 0 HB3 ASP A 53 10.780 -12.430 2.394 1.00 10.00 H new ATOM 791 N ILE A 54 11.468 -11.138 -0.514 1.00 10.00 N ATOM 792 CA ILE A 54 10.806 -11.168 -1.821 1.00 10.00 C ATOM 793 C ILE A 54 11.784 -11.609 -2.919 1.00 10.00 C ATOM 794 O ILE A 54 11.408 -12.396 -3.785 1.00 10.00 O ATOM 795 CB ILE A 54 10.138 -9.799 -2.062 1.00 10.00 C ATOM 796 CG1 ILE A 54 8.915 -9.699 -1.118 1.00 10.00 C ATOM 797 CG2 ILE A 54 9.702 -9.604 -3.523 1.00 10.00 C ATOM 798 CD1 ILE A 54 8.449 -8.268 -0.853 1.00 10.00 C ATOM 0 H ILE A 54 11.512 -10.202 -0.112 1.00 10.00 H new ATOM 0 HA ILE A 54 10.015 -11.917 -1.846 1.00 10.00 H new ATOM 0 HB ILE A 54 10.862 -9.012 -1.853 1.00 10.00 H new ATOM 0 HG12 ILE A 54 8.089 -10.265 -1.549 1.00 10.00 H new ATOM 0 HG13 ILE A 54 9.163 -10.171 -0.167 1.00 10.00 H new ATOM 0 HG21 ILE A 54 9.238 -8.624 -3.637 1.00 10.00 H new ATOM 0 HG22 ILE A 54 10.573 -9.671 -4.175 1.00 10.00 H new ATOM 0 HG23 ILE A 54 8.985 -10.379 -3.795 1.00 10.00 H new ATOM 0 HD11 ILE A 54 7.589 -8.284 -0.183 1.00 10.00 H new ATOM 0 HD12 ILE A 54 9.258 -7.701 -0.392 1.00 10.00 H new ATOM 0 HD13 ILE A 54 8.167 -7.797 -1.795 1.00 10.00 H new ATOM 810 N ALA A 55 13.049 -11.180 -2.864 1.00 10.00 N ATOM 811 CA ALA A 55 14.091 -11.620 -3.798 1.00 10.00 C ATOM 812 C ALA A 55 14.338 -13.143 -3.710 1.00 10.00 C ATOM 813 O ALA A 55 14.558 -13.792 -4.734 1.00 10.00 O ATOM 814 CB ALA A 55 15.375 -10.823 -3.541 1.00 10.00 C ATOM 0 H ALA A 55 13.381 -10.514 -2.166 1.00 10.00 H new ATOM 0 HA ALA A 55 13.752 -11.424 -4.815 1.00 10.00 H new ATOM 0 HB1 ALA A 55 16.150 -11.149 -4.234 1.00 10.00 H new ATOM 0 HB2 ALA A 55 15.180 -9.761 -3.688 1.00 10.00 H new ATOM 0 HB3 ALA A 55 15.709 -10.992 -2.517 1.00 10.00 H new ATOM 820 N GLU A 56 14.253 -13.733 -2.511 1.00 10.00 N ATOM 821 CA GLU A 56 14.361 -15.186 -2.316 1.00 10.00 C ATOM 822 C GLU A 56 13.089 -15.899 -2.804 1.00 10.00 C ATOM 823 O GLU A 56 13.165 -16.895 -3.526 1.00 10.00 O ATOM 824 CB GLU A 56 14.671 -15.512 -0.845 1.00 10.00 C ATOM 825 CG GLU A 56 16.117 -15.175 -0.448 1.00 10.00 C ATOM 826 CD GLU A 56 17.130 -16.166 -1.058 1.00 10.00 C ATOM 827 OE1 GLU A 56 17.546 -15.977 -2.227 1.00 10.00 O ATOM 828 OE2 GLU A 56 17.525 -17.137 -0.367 1.00 10.00 O ATOM 0 H GLU A 56 14.107 -13.215 -1.645 1.00 10.00 H new ATOM 0 HA GLU A 56 15.191 -15.557 -2.917 1.00 10.00 H new ATOM 0 HB2 GLU A 56 13.985 -14.958 -0.203 1.00 10.00 H new ATOM 0 HB3 GLU A 56 14.489 -16.572 -0.667 1.00 10.00 H new ATOM 0 HG2 GLU A 56 16.357 -14.164 -0.776 1.00 10.00 H new ATOM 0 HG3 GLU A 56 16.207 -15.187 0.638 1.00 10.00 H new ATOM 835 N ILE A 57 11.903 -15.369 -2.489 1.00 10.00 N ATOM 836 CA ILE A 57 10.617 -15.901 -2.974 1.00 10.00 C ATOM 837 C ILE A 57 10.581 -15.907 -4.520 1.00 10.00 C ATOM 838 O ILE A 57 10.090 -16.861 -5.127 1.00 10.00 O ATOM 839 CB ILE A 57 9.461 -15.103 -2.326 1.00 10.00 C ATOM 840 CG1 ILE A 57 9.364 -15.451 -0.819 1.00 10.00 C ATOM 841 CG2 ILE A 57 8.119 -15.395 -3.011 1.00 10.00 C ATOM 842 CD1 ILE A 57 8.513 -14.467 -0.005 1.00 10.00 C ATOM 0 H ILE A 57 11.803 -14.552 -1.886 1.00 10.00 H new ATOM 0 HA ILE A 57 10.495 -16.942 -2.674 1.00 10.00 H new ATOM 0 HB ILE A 57 9.677 -14.042 -2.448 1.00 10.00 H new ATOM 0 HG12 ILE A 57 8.944 -16.452 -0.714 1.00 10.00 H new ATOM 0 HG13 ILE A 57 10.369 -15.481 -0.398 1.00 10.00 H new ATOM 0 HG21 ILE A 57 7.331 -14.817 -2.529 1.00 10.00 H new ATOM 0 HG22 ILE A 57 8.180 -15.118 -4.064 1.00 10.00 H new ATOM 0 HG23 ILE A 57 7.892 -16.458 -2.928 1.00 10.00 H new ATOM 0 HD11 ILE A 57 8.494 -14.779 1.039 1.00 10.00 H new ATOM 0 HD12 ILE A 57 8.943 -13.468 -0.077 1.00 10.00 H new ATOM 0 HD13 ILE A 57 7.496 -14.454 -0.398 1.00 10.00 H new