USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot 163:sc= 0.885 USER MOD Set 1.2: A 33 CYS SG : rot -41:sc= -1.76! USER MOD Set 1.3: A 47 HIS : no HE2:sc= -7.27! C(o=-9.3!,f=-10!) USER MOD Set 1.4: A 49 CYS SG : rot 54:sc= -1.14 USER MOD Set 2.1: A 15 CYS SG : rot -158:sc= -1.73 USER MOD Set 2.2: A 20 CYS SG : rot 167:sc= -1.96 USER MOD Set 2.3: A 22 GLN : amide:sc= -3.68 K(o=-15,f=-17!) USER MOD Set 2.4: A 38 CYS SG : rot 180:sc= -0.91 USER MOD Set 2.5: A 41 HIS : no HD1:sc= -6.76! C(o=-15!,f=-18!) USER MOD Single : A 12 THR OG1 : rot 33:sc= 0.306 USER MOD Single : A 13 ASN : amide:sc= -2.13 K(o=-2.1,f=-2.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -120:sc= 0 (180deg=-0.00899) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -2.33 K(o=-2.3,f=-3.2!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -4.57! C(o=-4.6!,f=-6!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.260 -3.362 -5.619 1.00 0.00 N ATOM 152 CA THR A 12 -8.399 -2.352 -5.017 1.00 0.00 C ATOM 153 C THR A 12 -6.951 -2.825 -4.965 1.00 0.00 C ATOM 154 O THR A 12 -6.638 -3.829 -4.328 1.00 0.00 O ATOM 155 CB THR A 12 -8.861 -1.996 -3.591 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.975 -3.185 -2.802 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.199 -1.271 -3.621 1.00 0.00 C ATOM 0 HA THR A 12 -8.467 -1.464 -5.645 1.00 0.00 H new ATOM 0 HB THR A 12 -8.117 -1.335 -3.146 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.299 -3.834 -3.089 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.505 -1.030 -2.603 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.102 -0.351 -4.198 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.950 -1.912 -4.083 1.00 0.00 H new ATOM 165 N ASN A 13 -6.070 -2.093 -5.641 1.00 0.00 N ATOM 166 CA ASN A 13 -4.653 -2.439 -5.672 1.00 0.00 C ATOM 167 C ASN A 13 -4.028 -2.295 -4.287 1.00 0.00 C ATOM 168 O ASN A 13 -4.639 -1.743 -3.372 1.00 0.00 O ATOM 169 CB ASN A 13 -3.912 -1.550 -6.673 1.00 0.00 C ATOM 170 CG ASN A 13 -4.786 -1.145 -7.844 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.918 -1.884 -8.819 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.389 0.035 -7.752 1.00 0.00 N ATOM 0 H ASN A 13 -6.312 -1.258 -6.174 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.565 -3.479 -5.985 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.554 -0.655 -6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.034 -2.079 -7.044 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.990 0.361 -8.509 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.251 0.615 -6.924 1.00 0.00 H new ATOM 179 N LYS A 14 -2.806 -2.795 -4.141 1.00 0.00 N ATOM 180 CA LYS A 14 -2.095 -2.722 -2.870 1.00 0.00 C ATOM 181 C LYS A 14 -0.794 -1.941 -3.019 1.00 0.00 C ATOM 182 O LYS A 14 -0.138 -1.999 -4.060 1.00 0.00 O ATOM 183 CB LYS A 14 -1.801 -4.129 -2.346 1.00 0.00 C ATOM 184 CG LYS A 14 -0.592 -4.780 -2.995 1.00 0.00 C ATOM 185 CD LYS A 14 -0.921 -5.311 -4.380 1.00 0.00 C ATOM 186 CE LYS A 14 0.000 -6.455 -4.773 1.00 0.00 C ATOM 187 NZ LYS A 14 -0.501 -7.766 -4.275 1.00 0.00 N ATOM 0 H LYS A 14 -2.287 -3.256 -4.888 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.731 -2.200 -2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.642 -4.080 -1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.675 -4.759 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.219 -4.055 -3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.236 -5.596 -2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.956 -5.652 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.834 -4.506 -5.109 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.093 -6.490 -5.858 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.998 -6.272 -4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.154 -8.520 -4.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.566 -7.741 -3.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.442 -7.953 -4.676 1.00 0.00 H new ATOM 201 N CYS A 15 -0.424 -1.212 -1.971 1.00 0.00 N ATOM 202 CA CYS A 15 0.800 -0.420 -1.984 1.00 0.00 C ATOM 203 C CYS A 15 2.031 -1.319 -1.901 1.00 0.00 C ATOM 204 O CYS A 15 2.091 -2.231 -1.077 1.00 0.00 O ATOM 205 CB CYS A 15 0.802 0.574 -0.821 1.00 0.00 C ATOM 206 SG CYS A 15 2.137 1.810 -0.901 1.00 0.00 S ATOM 0 H CYS A 15 -0.955 -1.154 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 15 0.836 0.131 -2.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.157 1.092 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.888 0.022 0.115 1.00 0.00 H new ATOM 0 HG CYS A 15 2.350 2.296 0.286 1.00 0.00 H new ATOM 211 N GLU A 16 3.010 -1.054 -2.760 1.00 0.00 N ATOM 212 CA GLU A 16 4.238 -1.839 -2.784 1.00 0.00 C ATOM 213 C GLU A 16 5.309 -1.201 -1.904 1.00 0.00 C ATOM 214 O GLU A 16 6.505 -1.395 -2.123 1.00 0.00 O ATOM 215 CB GLU A 16 4.755 -1.975 -4.218 1.00 0.00 C ATOM 216 CG GLU A 16 3.756 -2.612 -5.168 1.00 0.00 C ATOM 217 CD GLU A 16 4.426 -3.394 -6.281 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.249 -4.280 -5.973 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.126 -3.118 -7.462 1.00 0.00 O ATOM 0 H GLU A 16 2.976 -0.302 -3.448 1.00 0.00 H new ATOM 0 HA GLU A 16 4.013 -2.830 -2.391 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.022 -0.987 -4.594 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.668 -2.571 -4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.099 -3.277 -4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.127 -1.835 -5.603 1.00 0.00 H new ATOM 226 N ARG A 17 4.870 -0.437 -0.908 1.00 0.00 N ATOM 227 CA ARG A 17 5.790 0.231 0.004 1.00 0.00 C ATOM 228 C ARG A 17 5.992 -0.592 1.273 1.00 0.00 C ATOM 229 O ARG A 17 5.076 -1.272 1.736 1.00 0.00 O ATOM 230 CB ARG A 17 5.264 1.622 0.365 1.00 0.00 C ATOM 231 CG ARG A 17 6.361 2.628 0.669 1.00 0.00 C ATOM 232 CD ARG A 17 6.703 2.649 2.151 1.00 0.00 C ATOM 233 NE ARG A 17 7.270 3.929 2.564 1.00 0.00 N ATOM 234 CZ ARG A 17 7.265 4.364 3.820 1.00 0.00 C ATOM 235 NH1 ARG A 17 6.726 3.624 4.779 1.00 0.00 N ATOM 236 NH2 ARG A 17 7.800 5.541 4.117 1.00 0.00 N ATOM 0 H ARG A 17 3.884 -0.266 -0.713 1.00 0.00 H new ATOM 0 HA ARG A 17 6.751 0.332 -0.500 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.657 1.997 -0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.608 1.539 1.232 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.252 2.381 0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.042 3.622 0.354 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.804 2.446 2.733 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.412 1.851 2.371 1.00 0.00 H new ATOM 0 HE ARG A 17 7.693 4.522 1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.314 2.719 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.723 3.960 5.742 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.215 6.113 3.381 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.796 5.874 5.081 1.00 0.00 H new ATOM 250 N ALA A 18 7.196 -0.526 1.830 1.00 0.00 N ATOM 251 CA ALA A 18 7.518 -1.264 3.045 1.00 0.00 C ATOM 252 C ALA A 18 6.671 -0.784 4.219 1.00 0.00 C ATOM 253 O ALA A 18 6.477 0.416 4.408 1.00 0.00 O ATOM 254 CB ALA A 18 8.998 -1.127 3.370 1.00 0.00 C ATOM 0 H ALA A 18 7.965 0.031 1.459 1.00 0.00 H new ATOM 0 HA ALA A 18 7.291 -2.316 2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.224 -1.683 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.590 -1.524 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.242 -0.075 3.518 1.00 0.00 H new ATOM 260 N GLY A 19 6.167 -1.731 5.006 1.00 0.00 N ATOM 261 CA GLY A 19 5.346 -1.384 6.151 1.00 0.00 C ATOM 262 C GLY A 19 4.134 -0.559 5.766 1.00 0.00 C ATOM 263 O GLY A 19 3.769 0.386 6.466 1.00 0.00 O ATOM 0 H GLY A 19 6.313 -2.731 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.018 -2.296 6.649 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.947 -0.827 6.870 1.00 0.00 H new ATOM 267 N CYS A 20 3.508 -0.915 4.650 1.00 0.00 N ATOM 268 CA CYS A 20 2.331 -0.200 4.171 1.00 0.00 C ATOM 269 C CYS A 20 1.288 -1.172 3.626 1.00 0.00 C ATOM 270 O CYS A 20 1.586 -1.999 2.764 1.00 0.00 O ATOM 271 CB CYS A 20 2.724 0.805 3.086 1.00 0.00 C ATOM 272 SG CYS A 20 1.508 2.135 2.828 1.00 0.00 S ATOM 0 H CYS A 20 3.796 -1.695 4.060 1.00 0.00 H new ATOM 0 HA CYS A 20 1.896 0.337 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.683 1.251 3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.867 0.271 2.146 1.00 0.00 H new ATOM 0 HG CYS A 20 2.041 3.076 2.107 1.00 0.00 H new ATOM 277 N ARG A 21 0.065 -1.065 4.134 1.00 0.00 N ATOM 278 CA ARG A 21 -1.022 -1.935 3.699 1.00 0.00 C ATOM 279 C ARG A 21 -2.227 -1.115 3.248 1.00 0.00 C ATOM 280 O ARG A 21 -3.372 -1.492 3.492 1.00 0.00 O ATOM 281 CB ARG A 21 -1.430 -2.881 4.829 1.00 0.00 C ATOM 282 CG ARG A 21 -0.431 -4.000 5.077 1.00 0.00 C ATOM 283 CD ARG A 21 -0.883 -4.910 6.209 1.00 0.00 C ATOM 284 NE ARG A 21 -0.696 -4.289 7.518 1.00 0.00 N ATOM 285 CZ ARG A 21 -0.674 -4.971 8.657 1.00 0.00 C ATOM 286 NH1 ARG A 21 -0.824 -6.288 8.649 1.00 0.00 N ATOM 287 NH2 ARG A 21 -0.499 -4.335 9.809 1.00 0.00 N ATOM 0 H ARG A 21 -0.199 -0.385 4.847 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.667 -2.523 2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.553 -2.306 5.746 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.401 -3.317 4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.305 -4.585 4.166 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.542 -3.573 5.318 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.935 -5.162 6.074 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.324 -5.845 6.168 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.576 -3.277 7.559 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.957 -6.781 7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.807 -6.809 9.526 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.381 -3.322 9.819 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.482 -4.859 10.684 1.00 0.00 H new ATOM 301 N GLN A 22 -1.959 0.009 2.589 1.00 0.00 N ATOM 302 CA GLN A 22 -3.021 0.882 2.106 1.00 0.00 C ATOM 303 C GLN A 22 -3.620 0.345 0.810 1.00 0.00 C ATOM 304 O GLN A 22 -2.918 -0.246 -0.011 1.00 0.00 O ATOM 305 CB GLN A 22 -2.486 2.298 1.886 1.00 0.00 C ATOM 306 CG GLN A 22 -2.376 3.112 3.165 1.00 0.00 C ATOM 307 CD GLN A 22 -1.875 2.292 4.337 1.00 0.00 C ATOM 308 OE1 GLN A 22 -2.524 1.338 4.766 1.00 0.00 O ATOM 309 NE2 GLN A 22 -0.712 2.661 4.863 1.00 0.00 N ATOM 0 H GLN A 22 -1.016 0.335 2.378 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.805 0.911 2.863 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.503 2.238 1.418 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.140 2.820 1.188 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.702 3.952 3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.352 3.530 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.207 3.458 4.476 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.324 2.147 5.654 1.00 0.00 H new ATOM 318 N ARG A 23 -4.921 0.554 0.633 1.00 0.00 N ATOM 319 CA ARG A 23 -5.614 0.089 -0.562 1.00 0.00 C ATOM 320 C ARG A 23 -6.260 1.256 -1.304 1.00 0.00 C ATOM 321 O ARG A 23 -7.305 1.760 -0.896 1.00 0.00 O ATOM 322 CB ARG A 23 -6.678 -0.945 -0.191 1.00 0.00 C ATOM 323 CG ARG A 23 -6.111 -2.325 0.099 1.00 0.00 C ATOM 324 CD ARG A 23 -5.623 -2.436 1.535 1.00 0.00 C ATOM 325 NE ARG A 23 -5.485 -3.826 1.960 1.00 0.00 N ATOM 326 CZ ARG A 23 -4.410 -4.567 1.712 1.00 0.00 C ATOM 327 NH1 ARG A 23 -3.386 -4.053 1.045 1.00 0.00 N ATOM 328 NH2 ARG A 23 -4.359 -5.825 2.132 1.00 0.00 N ATOM 0 H ARG A 23 -5.516 1.042 1.302 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.880 -0.376 -1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.224 -0.594 0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.398 -1.021 -1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.875 -3.080 -0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.287 -2.532 -0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.662 -1.930 1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.321 -1.922 2.196 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.256 -4.251 2.475 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.422 -3.087 0.721 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.562 -4.624 0.856 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.145 -6.224 2.645 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.534 -6.393 1.941 1.00 0.00 H new ATOM 342 N GLU A 24 -5.629 1.679 -2.395 1.00 0.00 N ATOM 343 CA GLU A 24 -6.142 2.787 -3.192 1.00 0.00 C ATOM 344 C GLU A 24 -7.131 2.289 -4.243 1.00 0.00 C ATOM 345 O GLU A 24 -6.910 1.260 -4.880 1.00 0.00 O ATOM 346 CB GLU A 24 -4.991 3.532 -3.872 1.00 0.00 C ATOM 347 CG GLU A 24 -4.428 4.671 -3.040 1.00 0.00 C ATOM 348 CD GLU A 24 -5.276 5.926 -3.118 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.675 6.304 -4.239 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.542 6.529 -2.057 1.00 0.00 O ATOM 0 H GLU A 24 -4.763 1.272 -2.747 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.663 3.472 -2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.192 2.825 -4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.339 3.928 -4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.351 4.353 -2.000 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.417 4.898 -3.379 1.00 0.00 H new ATOM 357 N MET A 25 -8.222 3.028 -4.416 1.00 0.00 N ATOM 358 CA MET A 25 -9.245 2.662 -5.390 1.00 0.00 C ATOM 359 C MET A 25 -8.665 2.625 -6.800 1.00 0.00 C ATOM 360 O MET A 25 -8.975 1.730 -7.585 1.00 0.00 O ATOM 361 CB MET A 25 -10.411 3.650 -5.331 1.00 0.00 C ATOM 362 CG MET A 25 -11.750 3.033 -5.704 1.00 0.00 C ATOM 363 SD MET A 25 -11.941 2.811 -7.483 1.00 0.00 S ATOM 364 CE MET A 25 -12.393 4.470 -7.984 1.00 0.00 C ATOM 0 H MET A 25 -8.421 3.882 -3.896 1.00 0.00 H new ATOM 0 HA MET A 25 -9.609 1.665 -5.140 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.478 4.061 -4.324 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.205 4.484 -6.002 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.851 2.068 -5.208 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.554 3.668 -5.333 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.375 4.452 -8.457 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.424 5.119 -7.109 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.656 4.850 -8.692 1.00 0.00 H new ATOM 374 N MET A 26 -7.822 3.603 -7.114 1.00 0.00 N ATOM 375 CA MET A 26 -7.198 3.681 -8.430 1.00 0.00 C ATOM 376 C MET A 26 -5.796 3.082 -8.404 1.00 0.00 C ATOM 377 O MET A 26 -5.280 2.729 -7.343 1.00 0.00 O ATOM 378 CB MET A 26 -7.135 5.134 -8.903 1.00 0.00 C ATOM 379 CG MET A 26 -6.069 5.958 -8.198 1.00 0.00 C ATOM 380 SD MET A 26 -5.949 7.637 -8.844 1.00 0.00 S ATOM 381 CE MET A 26 -6.657 8.571 -7.490 1.00 0.00 C ATOM 0 H MET A 26 -7.555 4.352 -6.476 1.00 0.00 H new ATOM 0 HA MET A 26 -7.807 3.105 -9.127 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.944 5.150 -9.976 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.107 5.601 -8.745 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.292 5.998 -7.132 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.104 5.463 -8.303 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.653 9.632 -7.739 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.682 8.242 -7.318 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.067 8.408 -6.588 1.00 0.00 H new ATOM 391 N LYS A 27 -5.183 2.968 -9.577 1.00 0.00 N ATOM 392 CA LYS A 27 -3.840 2.412 -9.689 1.00 0.00 C ATOM 393 C LYS A 27 -2.807 3.519 -9.873 1.00 0.00 C ATOM 394 O LYS A 27 -2.815 4.229 -10.880 1.00 0.00 O ATOM 395 CB LYS A 27 -3.767 1.432 -10.862 1.00 0.00 C ATOM 396 CG LYS A 27 -2.355 0.981 -11.191 1.00 0.00 C ATOM 397 CD LYS A 27 -2.347 -0.386 -11.856 1.00 0.00 C ATOM 398 CE LYS A 27 -2.547 -1.501 -10.841 1.00 0.00 C ATOM 399 NZ LYS A 27 -2.225 -2.837 -11.414 1.00 0.00 N ATOM 0 H LYS A 27 -5.596 3.254 -10.465 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.616 1.880 -8.765 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.374 0.557 -10.632 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.204 1.900 -11.744 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.883 1.710 -11.850 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.761 0.946 -10.278 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.135 -0.431 -12.607 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.401 -0.533 -12.377 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.917 -1.317 -9.971 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.580 -1.494 -10.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.374 -3.570 -10.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.844 -3.024 -12.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.232 -2.852 -11.723 1.00 0.00 H new ATOM 413 N LEU A 28 -1.918 3.661 -8.896 1.00 0.00 N ATOM 414 CA LEU A 28 -0.876 4.681 -8.952 1.00 0.00 C ATOM 415 C LEU A 28 0.500 4.046 -9.124 1.00 0.00 C ATOM 416 O LEU A 28 1.038 3.443 -8.195 1.00 0.00 O ATOM 417 CB LEU A 28 -0.902 5.533 -7.682 1.00 0.00 C ATOM 418 CG LEU A 28 -2.235 6.205 -7.350 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.392 6.368 -5.847 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.341 7.553 -8.049 1.00 0.00 C ATOM 0 H LEU A 28 -1.898 3.083 -8.056 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.071 5.318 -9.815 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.617 4.902 -6.840 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.140 6.308 -7.773 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.041 5.566 -7.711 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.346 6.848 -5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.362 5.389 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.580 6.985 -5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.296 8.017 -7.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.527 8.199 -7.719 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.276 7.410 -9.128 1.00 0.00 H new ATOM 432 N THR A 29 1.065 4.186 -10.319 1.00 0.00 N ATOM 433 CA THR A 29 2.379 3.627 -10.613 1.00 0.00 C ATOM 434 C THR A 29 3.428 4.725 -10.737 1.00 0.00 C ATOM 435 O THR A 29 3.239 5.700 -11.465 1.00 0.00 O ATOM 436 CB THR A 29 2.360 2.802 -11.913 1.00 0.00 C ATOM 437 OG1 THR A 29 1.313 1.826 -11.859 1.00 0.00 O ATOM 438 CG2 THR A 29 3.696 2.108 -12.134 1.00 0.00 C ATOM 0 H THR A 29 0.633 4.682 -11.099 1.00 0.00 H new ATOM 0 HA THR A 29 2.638 2.973 -9.780 1.00 0.00 H new ATOM 0 HB THR A 29 2.180 3.482 -12.746 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.307 1.307 -12.690 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.658 1.532 -13.058 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.487 2.855 -12.204 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.902 1.440 -11.298 1.00 0.00 H new ATOM 446 N CYS A 30 4.537 4.562 -10.022 1.00 0.00 N ATOM 447 CA CYS A 30 5.618 5.539 -10.052 1.00 0.00 C ATOM 448 C CYS A 30 6.096 5.778 -11.481 1.00 0.00 C ATOM 449 O CYS A 30 5.756 5.025 -12.393 1.00 0.00 O ATOM 450 CB CYS A 30 6.786 5.066 -9.184 1.00 0.00 C ATOM 451 SG CYS A 30 7.947 6.389 -8.714 1.00 0.00 S ATOM 0 H CYS A 30 4.710 3.761 -9.414 1.00 0.00 H new ATOM 0 HA CYS A 30 5.236 6.479 -9.654 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.389 4.607 -8.279 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.333 4.291 -9.721 1.00 0.00 H new ATOM 0 HG CYS A 30 8.675 5.992 -7.713 1.00 0.00 H new ATOM 456 N GLU A 31 6.885 6.831 -11.667 1.00 0.00 N ATOM 457 CA GLU A 31 7.409 7.170 -12.985 1.00 0.00 C ATOM 458 C GLU A 31 8.883 6.791 -13.099 1.00 0.00 C ATOM 459 O GLU A 31 9.426 6.690 -14.199 1.00 0.00 O ATOM 460 CB GLU A 31 7.233 8.664 -13.261 1.00 0.00 C ATOM 461 CG GLU A 31 8.189 9.545 -12.473 1.00 0.00 C ATOM 462 CD GLU A 31 8.493 10.853 -13.179 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.535 11.558 -13.559 1.00 0.00 O ATOM 464 OE2 GLU A 31 9.688 11.170 -13.350 1.00 0.00 O ATOM 0 H GLU A 31 7.176 7.464 -10.922 1.00 0.00 H new ATOM 0 HA GLU A 31 6.847 6.603 -13.727 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.377 8.848 -14.326 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.209 8.951 -13.024 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.759 9.756 -11.494 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.120 9.004 -12.303 1.00 0.00 H new ATOM 471 N ARG A 32 9.524 6.582 -11.953 1.00 0.00 N ATOM 472 CA ARG A 32 10.935 6.216 -11.923 1.00 0.00 C ATOM 473 C ARG A 32 11.102 4.707 -11.772 1.00 0.00 C ATOM 474 O ARG A 32 11.750 4.058 -12.594 1.00 0.00 O ATOM 475 CB ARG A 32 11.646 6.936 -10.776 1.00 0.00 C ATOM 476 CG ARG A 32 11.760 8.438 -10.977 1.00 0.00 C ATOM 477 CD ARG A 32 12.658 9.074 -9.927 1.00 0.00 C ATOM 478 NE ARG A 32 14.071 8.964 -10.277 1.00 0.00 N ATOM 479 CZ ARG A 32 14.728 9.879 -10.981 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.101 10.966 -11.408 1.00 0.00 N ATOM 481 NH2 ARG A 32 16.014 9.707 -11.259 1.00 0.00 N ATOM 0 H ARG A 32 9.089 6.660 -11.034 1.00 0.00 H new ATOM 0 HA ARG A 32 11.384 6.521 -12.868 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.108 6.742 -9.848 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.645 6.517 -10.659 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.158 8.644 -11.971 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.769 8.889 -10.931 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.394 10.125 -9.812 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.485 8.595 -8.963 1.00 0.00 H new ATOM 0 HE ARG A 32 14.582 8.139 -9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.112 11.101 -11.196 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.607 11.668 -11.948 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.499 8.871 -10.932 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.517 10.410 -11.800 1.00 0.00 H new ATOM 495 N CYS A 33 10.513 4.154 -10.717 1.00 0.00 N ATOM 496 CA CYS A 33 10.597 2.722 -10.457 1.00 0.00 C ATOM 497 C CYS A 33 9.466 1.975 -11.158 1.00 0.00 C ATOM 498 O CYS A 33 9.563 0.774 -11.408 1.00 0.00 O ATOM 499 CB CYS A 33 10.546 2.452 -8.952 1.00 0.00 C ATOM 500 SG CYS A 33 9.094 3.170 -8.117 1.00 0.00 S ATOM 0 H CYS A 33 9.972 4.676 -10.028 1.00 0.00 H new ATOM 0 HA CYS A 33 11.547 2.361 -10.852 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.551 1.375 -8.786 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.450 2.850 -8.491 1.00 0.00 H new ATOM 0 HG CYS A 33 8.869 4.362 -8.585 1.00 0.00 H new ATOM 505 N SER A 34 8.394 2.695 -11.472 1.00 0.00 N ATOM 506 CA SER A 34 7.243 2.100 -12.140 1.00 0.00 C ATOM 507 C SER A 34 6.601 1.027 -11.266 1.00 0.00 C ATOM 508 O SER A 34 6.366 -0.095 -11.714 1.00 0.00 O ATOM 509 CB SER A 34 7.661 1.498 -13.483 1.00 0.00 C ATOM 510 OG SER A 34 7.736 2.494 -14.488 1.00 0.00 O ATOM 0 H SER A 34 8.299 3.691 -11.274 1.00 0.00 H new ATOM 0 HA SER A 34 6.509 2.887 -12.315 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.629 1.008 -13.380 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.945 0.731 -13.780 1.00 0.00 H new ATOM 0 HG SER A 34 8.007 2.084 -15.336 1.00 0.00 H new ATOM 516 N ARG A 35 6.321 1.381 -10.016 1.00 0.00 N ATOM 517 CA ARG A 35 5.708 0.449 -9.077 1.00 0.00 C ATOM 518 C ARG A 35 4.429 1.035 -8.486 1.00 0.00 C ATOM 519 O ARG A 35 4.244 2.251 -8.465 1.00 0.00 O ATOM 520 CB ARG A 35 6.689 0.102 -7.956 1.00 0.00 C ATOM 521 CG ARG A 35 7.778 -0.870 -8.379 1.00 0.00 C ATOM 522 CD ARG A 35 8.406 -1.560 -7.178 1.00 0.00 C ATOM 523 NE ARG A 35 9.030 -2.830 -7.540 1.00 0.00 N ATOM 524 CZ ARG A 35 10.173 -2.922 -8.211 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.814 -1.824 -8.589 1.00 0.00 N ATOM 526 NH2 ARG A 35 10.678 -4.113 -8.503 1.00 0.00 N ATOM 0 H ARG A 35 6.509 2.306 -9.630 1.00 0.00 H new ATOM 0 HA ARG A 35 5.453 -0.460 -9.621 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.153 1.019 -7.594 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.136 -0.327 -7.120 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.358 -1.618 -9.051 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.547 -0.336 -8.937 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.153 -0.903 -6.732 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.642 -1.734 -6.420 1.00 0.00 H new ATOM 0 HE ARG A 35 8.563 -3.693 -7.263 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.430 -0.906 -8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.691 -1.897 -9.104 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.189 -4.960 -8.212 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.556 -4.182 -9.018 1.00 0.00 H new ATOM 540 N ASN A 36 3.550 0.161 -8.006 1.00 0.00 N ATOM 541 CA ASN A 36 2.288 0.592 -7.416 1.00 0.00 C ATOM 542 C ASN A 36 2.507 1.153 -6.014 1.00 0.00 C ATOM 543 O ASN A 36 3.330 0.645 -5.252 1.00 0.00 O ATOM 544 CB ASN A 36 1.302 -0.576 -7.361 1.00 0.00 C ATOM 545 CG ASN A 36 -0.143 -0.114 -7.354 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.877 -0.321 -8.319 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.556 0.517 -6.261 1.00 0.00 N ATOM 0 H ASN A 36 3.689 -0.850 -8.014 1.00 0.00 H new ATOM 0 HA ASN A 36 1.873 1.381 -8.043 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.468 -1.228 -8.218 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.495 -1.169 -6.467 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.517 0.852 -6.198 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.088 0.667 -5.484 1.00 0.00 H new ATOM 554 N PHE A 37 1.765 2.203 -5.680 1.00 0.00 N ATOM 555 CA PHE A 37 1.878 2.834 -4.371 1.00 0.00 C ATOM 556 C PHE A 37 0.629 3.650 -4.050 1.00 0.00 C ATOM 557 O PHE A 37 -0.178 3.944 -4.933 1.00 0.00 O ATOM 558 CB PHE A 37 3.115 3.733 -4.319 1.00 0.00 C ATOM 559 CG PHE A 37 4.386 3.026 -4.694 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.935 2.069 -3.856 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.032 3.318 -5.885 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.105 1.418 -4.198 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.202 2.670 -6.233 1.00 0.00 C ATOM 564 CZ PHE A 37 6.738 1.717 -5.389 1.00 0.00 C ATOM 0 H PHE A 37 1.078 2.635 -6.298 1.00 0.00 H new ATOM 0 HA PHE A 37 1.978 2.046 -3.624 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.968 4.579 -4.990 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.218 4.138 -3.312 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.443 1.829 -2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.616 4.061 -6.549 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.524 0.676 -3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.696 2.908 -7.163 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.650 1.206 -5.660 1.00 0.00 H new ATOM 574 N CYS A 38 0.476 4.013 -2.781 1.00 0.00 N ATOM 575 CA CYS A 38 -0.674 4.794 -2.342 1.00 0.00 C ATOM 576 C CYS A 38 -0.391 6.289 -2.453 1.00 0.00 C ATOM 577 O CYS A 38 0.704 6.697 -2.842 1.00 0.00 O ATOM 578 CB CYS A 38 -1.037 4.438 -0.899 1.00 0.00 C ATOM 579 SG CYS A 38 0.194 4.974 0.332 1.00 0.00 S ATOM 0 H CYS A 38 1.135 3.779 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.515 4.553 -2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.999 4.890 -0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.164 3.358 -0.824 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.203 4.630 1.521 1.00 0.00 H new ATOM 584 N ILE A 39 -1.385 7.101 -2.107 1.00 0.00 N ATOM 585 CA ILE A 39 -1.242 8.550 -2.167 1.00 0.00 C ATOM 586 C ILE A 39 -0.158 9.036 -1.210 1.00 0.00 C ATOM 587 O ILE A 39 0.486 10.057 -1.450 1.00 0.00 O ATOM 588 CB ILE A 39 -2.566 9.261 -1.828 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.517 9.211 -3.025 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.303 10.700 -1.413 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.888 9.780 -2.732 1.00 0.00 C ATOM 0 H ILE A 39 -2.297 6.780 -1.783 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.958 8.797 -3.190 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.036 8.743 -0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.074 9.762 -3.854 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.624 8.176 -3.351 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.248 11.189 -1.177 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.658 10.713 -0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.814 11.231 -2.230 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.509 9.712 -3.625 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.352 9.214 -1.924 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.793 10.825 -2.435 1.00 0.00 H new ATOM 603 N LYS A 40 0.039 8.296 -0.124 1.00 0.00 N ATOM 604 CA LYS A 40 1.047 8.648 0.869 1.00 0.00 C ATOM 605 C LYS A 40 2.445 8.292 0.375 1.00 0.00 C ATOM 606 O LYS A 40 3.417 8.984 0.679 1.00 0.00 O ATOM 607 CB LYS A 40 0.763 7.929 2.190 1.00 0.00 C ATOM 608 CG LYS A 40 -0.169 8.697 3.112 1.00 0.00 C ATOM 609 CD LYS A 40 -1.621 8.310 2.884 1.00 0.00 C ATOM 610 CE LYS A 40 -1.912 6.910 3.401 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.354 6.924 4.823 1.00 0.00 N ATOM 0 H LYS A 40 -0.486 7.448 0.091 1.00 0.00 H new ATOM 0 HA LYS A 40 1.001 9.725 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.327 6.953 1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.706 7.750 2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.102 8.502 4.150 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.046 9.767 2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.273 9.027 3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.849 8.361 1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.684 6.449 2.785 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.018 6.294 3.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.542 5.951 5.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.607 7.341 5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.222 7.490 4.911 1.00 0.00 H new ATOM 625 N HIS A 41 2.540 7.208 -0.390 1.00 0.00 N ATOM 626 CA HIS A 41 3.820 6.762 -0.928 1.00 0.00 C ATOM 627 C HIS A 41 3.840 6.879 -2.449 1.00 0.00 C ATOM 628 O HIS A 41 4.670 6.263 -3.117 1.00 0.00 O ATOM 629 CB HIS A 41 4.096 5.316 -0.512 1.00 0.00 C ATOM 630 CG HIS A 41 4.179 5.125 0.971 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.841 3.944 1.598 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.566 5.973 1.953 1.00 0.00 C ATOM 633 CE1 HIS A 41 4.015 4.074 2.901 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.455 5.296 3.142 1.00 0.00 N ATOM 0 H HIS A 41 1.746 6.623 -0.651 1.00 0.00 H new ATOM 0 HA HIS A 41 4.601 7.404 -0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.308 4.676 -0.909 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.032 4.988 -0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.900 6.992 1.825 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.829 3.311 3.643 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.676 5.675 4.063 1.00 0.00 H new ATOM 642 N ARG A 42 2.921 7.672 -2.989 1.00 0.00 N ATOM 643 CA ARG A 42 2.832 7.868 -4.431 1.00 0.00 C ATOM 644 C ARG A 42 4.011 8.692 -4.941 1.00 0.00 C ATOM 645 O ARG A 42 4.484 8.491 -6.060 1.00 0.00 O ATOM 646 CB ARG A 42 1.517 8.561 -4.793 1.00 0.00 C ATOM 647 CG ARG A 42 1.587 9.365 -6.081 1.00 0.00 C ATOM 648 CD ARG A 42 1.347 8.486 -7.299 1.00 0.00 C ATOM 649 NE ARG A 42 1.624 9.193 -8.547 1.00 0.00 N ATOM 650 CZ ARG A 42 2.831 9.269 -9.097 1.00 0.00 C ATOM 651 NH1 ARG A 42 3.867 8.684 -8.512 1.00 0.00 N ATOM 652 NH2 ARG A 42 3.002 9.931 -10.234 1.00 0.00 N ATOM 0 H ARG A 42 2.227 8.190 -2.450 1.00 0.00 H new ATOM 0 HA ARG A 42 2.862 6.888 -4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.733 7.809 -4.886 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.228 9.223 -3.977 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.845 10.163 -6.054 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.564 9.841 -6.161 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.978 7.600 -7.237 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.313 8.141 -7.299 1.00 0.00 H new ATOM 0 HE ARG A 42 0.848 9.654 -9.022 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.738 8.174 -7.638 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.793 8.744 -8.936 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.207 10.382 -10.686 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.929 9.989 -10.656 1.00 0.00 H new ATOM 666 N HIS A 43 4.480 9.620 -4.113 1.00 0.00 N ATOM 667 CA HIS A 43 5.604 10.475 -4.480 1.00 0.00 C ATOM 668 C HIS A 43 6.930 9.758 -4.248 1.00 0.00 C ATOM 669 O HIS A 43 7.107 9.029 -3.271 1.00 0.00 O ATOM 670 CB HIS A 43 5.566 11.775 -3.677 1.00 0.00 C ATOM 671 CG HIS A 43 6.105 12.956 -4.425 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.423 13.355 -4.352 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.496 13.826 -5.265 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.601 14.420 -5.114 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.447 14.725 -5.679 1.00 0.00 N ATOM 0 H HIS A 43 4.100 9.799 -3.184 1.00 0.00 H new ATOM 0 HA HIS A 43 5.519 10.710 -5.541 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.537 11.981 -3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.140 11.643 -2.760 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.456 13.815 -5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.532 14.951 -5.251 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.288 15.503 -6.319 1.00 0.00 H new ATOM 683 N PRO A 44 7.886 9.967 -5.165 1.00 0.00 N ATOM 684 CA PRO A 44 9.213 9.350 -5.082 1.00 0.00 C ATOM 685 C PRO A 44 10.047 9.921 -3.940 1.00 0.00 C ATOM 686 O PRO A 44 11.230 9.605 -3.804 1.00 0.00 O ATOM 687 CB PRO A 44 9.849 9.692 -6.432 1.00 0.00 C ATOM 688 CG PRO A 44 9.151 10.931 -6.876 1.00 0.00 C ATOM 689 CD PRO A 44 7.745 10.824 -6.355 1.00 0.00 C ATOM 0 HA PRO A 44 9.153 8.280 -4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.922 9.856 -6.334 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.714 8.883 -7.150 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.646 11.819 -6.484 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.159 11.015 -7.963 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.336 11.801 -6.100 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.076 10.381 -7.092 1.00 0.00 H new ATOM 697 N LEU A 45 9.424 10.761 -3.121 1.00 0.00 N ATOM 698 CA LEU A 45 10.110 11.376 -1.990 1.00 0.00 C ATOM 699 C LEU A 45 9.661 10.748 -0.674 1.00 0.00 C ATOM 700 O LEU A 45 10.394 10.763 0.314 1.00 0.00 O ATOM 701 CB LEU A 45 9.845 12.882 -1.965 1.00 0.00 C ATOM 702 CG LEU A 45 10.522 13.701 -3.066 1.00 0.00 C ATOM 703 CD1 LEU A 45 10.017 15.135 -3.051 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.035 13.664 -2.903 1.00 0.00 C ATOM 0 H LEU A 45 8.445 11.032 -3.219 1.00 0.00 H new ATOM 0 HA LEU A 45 11.180 11.203 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.769 13.043 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.168 13.272 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 45 10.269 13.259 -4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.509 15.702 -3.841 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.940 15.143 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.239 15.589 -2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.501 14.251 -3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.307 14.081 -1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.382 12.633 -2.964 1.00 0.00 H new ATOM 716 N ASP A 46 8.453 10.195 -0.671 1.00 0.00 N ATOM 717 CA ASP A 46 7.907 9.558 0.522 1.00 0.00 C ATOM 718 C ASP A 46 7.962 8.038 0.400 1.00 0.00 C ATOM 719 O ASP A 46 7.142 7.328 0.982 1.00 0.00 O ATOM 720 CB ASP A 46 6.464 10.011 0.753 1.00 0.00 C ATOM 721 CG ASP A 46 6.384 11.396 1.365 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.777 11.549 2.540 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.927 12.327 0.668 1.00 0.00 O ATOM 0 H ASP A 46 7.833 10.175 -1.481 1.00 0.00 H new ATOM 0 HA ASP A 46 8.515 9.859 1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.928 10.005 -0.196 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.963 9.298 1.407 1.00 0.00 H new ATOM 728 N HIS A 47 8.933 7.545 -0.362 1.00 0.00 N ATOM 729 CA HIS A 47 9.095 6.109 -0.561 1.00 0.00 C ATOM 730 C HIS A 47 10.423 5.802 -1.247 1.00 0.00 C ATOM 731 O HIS A 47 10.785 6.442 -2.235 1.00 0.00 O ATOM 732 CB HIS A 47 7.938 5.555 -1.392 1.00 0.00 C ATOM 733 CG HIS A 47 8.156 5.663 -2.870 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.322 6.378 -3.703 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.121 5.142 -3.662 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.765 6.291 -4.945 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.856 5.547 -4.947 1.00 0.00 N ATOM 0 H HIS A 47 9.620 8.119 -0.852 1.00 0.00 H new ATOM 0 HA HIS A 47 9.092 5.629 0.417 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.783 4.508 -1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.024 6.088 -1.128 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.493 6.893 -3.407 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.946 4.523 -3.343 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.312 6.750 -5.811 1.00 0.00 H new ATOM 745 N ASP A 48 11.144 4.820 -0.717 1.00 0.00 N ATOM 746 CA ASP A 48 12.431 4.428 -1.279 1.00 0.00 C ATOM 747 C ASP A 48 12.304 4.125 -2.769 1.00 0.00 C ATOM 748 O ASP A 48 11.793 3.075 -3.159 1.00 0.00 O ATOM 749 CB ASP A 48 12.982 3.206 -0.543 1.00 0.00 C ATOM 750 CG ASP A 48 14.267 2.690 -1.158 1.00 0.00 C ATOM 751 OD1 ASP A 48 14.303 2.508 -2.393 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.238 2.467 -0.405 1.00 0.00 O ATOM 0 H ASP A 48 10.859 4.281 0.101 1.00 0.00 H new ATOM 0 HA ASP A 48 13.123 5.261 -1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.160 3.464 0.501 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.234 2.413 -0.552 1.00 0.00 H new ATOM 757 N CYS A 49 12.773 5.052 -3.598 1.00 0.00 N ATOM 758 CA CYS A 49 12.711 4.886 -5.045 1.00 0.00 C ATOM 759 C CYS A 49 14.080 4.517 -5.609 1.00 0.00 C ATOM 760 O CYS A 49 15.003 5.331 -5.608 1.00 0.00 O ATOM 761 CB CYS A 49 12.205 6.170 -5.705 1.00 0.00 C ATOM 762 SG CYS A 49 11.697 5.963 -7.442 1.00 0.00 S ATOM 0 H CYS A 49 13.200 5.926 -3.292 1.00 0.00 H new ATOM 0 HA CYS A 49 12.017 4.075 -5.263 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.359 6.551 -5.133 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.989 6.925 -5.655 1.00 0.00 H new ATOM 0 HG CYS A 49 10.829 4.999 -7.528 1.00 0.00 H new ATOM 767 N SER A 50 14.203 3.284 -6.090 1.00 0.00 N ATOM 768 CA SER A 50 15.460 2.805 -6.653 1.00 0.00 C ATOM 769 C SER A 50 15.601 3.238 -8.109 1.00 0.00 C ATOM 770 O SER A 50 16.668 3.677 -8.537 1.00 0.00 O ATOM 771 CB SER A 50 15.540 1.281 -6.553 1.00 0.00 C ATOM 772 OG SER A 50 15.309 0.845 -5.224 1.00 0.00 O ATOM 0 H SER A 50 13.448 2.599 -6.101 1.00 0.00 H new ATOM 0 HA SER A 50 16.277 3.243 -6.080 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.805 0.830 -7.220 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.521 0.942 -6.885 1.00 0.00 H new ATOM 0 HG SER A 50 15.364 -0.133 -5.186 1.00 0.00 H new ATOM 778 N GLY A 51 14.516 3.111 -8.867 1.00 0.00 N ATOM 779 CA GLY A 51 14.539 3.492 -10.267 1.00 0.00 C ATOM 780 C GLY A 51 15.566 2.712 -11.063 1.00 0.00 C ATOM 781 O GLY A 51 16.438 3.296 -11.705 1.00 0.00 O ATOM 0 H GLY A 51 13.621 2.751 -8.536 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.551 3.333 -10.700 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.755 4.557 -10.347 1.00 0.00 H new