USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 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 171:sc= 0.497 USER MOD Set 1.2: A 33 CYS SG : rot -51:sc= -2.17 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -7.27! C(o=-10!,f=-10!) USER MOD Set 1.4: A 49 CYS SG : rot 51:sc= -1.49 USER MOD Set 2.1: A 15 CYS SG : rot 149:sc= -1.76 USER MOD Set 2.2: A 20 CYS SG : rot 166:sc= -2.11 USER MOD Set 2.3: A 22 GLN : amide:sc= -3.75 X(o=-11,f=-11!) USER MOD Set 2.4: A 38 CYS SG : rot -129:sc= -0.901 USER MOD Set 2.5: A 41 HIS : no HD1:sc= -2.18 K(o=-11,f=-14!) USER MOD Single : A 12 THR OG1 : rot -36:sc= 0.0491 USER MOD Single : A 13 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.55) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 153:sc= -1.47 (180deg=-2.52!) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.499) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -58:sc= 0.179 USER MOD Single : A 36 ASN : amide:sc= -0.613 K(o=-0.61,f=-5.4!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -2.89! C(o=-2.9!,f=-4.6!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.719 -2.762 -6.524 1.00 0.00 N ATOM 152 CA THR A 12 -8.785 -2.016 -5.689 1.00 0.00 C ATOM 153 C THR A 12 -7.345 -2.424 -5.975 1.00 0.00 C ATOM 154 O THR A 12 -7.095 -3.399 -6.683 1.00 0.00 O ATOM 155 CB THR A 12 -9.080 -2.226 -4.192 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.977 -3.615 -3.863 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.468 -1.716 -3.837 1.00 0.00 C ATOM 0 HA THR A 12 -8.915 -0.962 -5.933 1.00 0.00 H new ATOM 0 HB THR A 12 -8.346 -1.662 -3.617 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.313 -4.154 -4.609 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.653 -1.875 -2.775 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.533 -0.651 -4.061 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.214 -2.256 -4.420 1.00 0.00 H new ATOM 165 N ASN A 13 -6.400 -1.673 -5.419 1.00 0.00 N ATOM 166 CA ASN A 13 -4.983 -1.958 -5.614 1.00 0.00 C ATOM 167 C ASN A 13 -4.246 -1.988 -4.279 1.00 0.00 C ATOM 168 O ASN A 13 -4.761 -1.525 -3.261 1.00 0.00 O ATOM 169 CB ASN A 13 -4.353 -0.910 -6.534 1.00 0.00 C ATOM 170 CG ASN A 13 -5.174 -0.672 -7.787 1.00 0.00 C ATOM 171 OD1 ASN A 13 -5.251 -1.532 -8.664 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.792 0.500 -7.875 1.00 0.00 N ATOM 0 H ASN A 13 -6.590 -0.862 -4.830 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.896 -2.940 -6.079 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.244 0.028 -5.990 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.351 -1.233 -6.816 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.359 0.717 -8.695 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.700 1.183 -7.123 1.00 0.00 H new ATOM 179 N LYS A 14 -3.035 -2.535 -4.290 1.00 0.00 N ATOM 180 CA LYS A 14 -2.224 -2.625 -3.082 1.00 0.00 C ATOM 181 C LYS A 14 -0.925 -1.840 -3.239 1.00 0.00 C ATOM 182 O LYS A 14 -0.339 -1.801 -4.321 1.00 0.00 O ATOM 183 CB LYS A 14 -1.912 -4.088 -2.760 1.00 0.00 C ATOM 184 CG LYS A 14 -1.062 -4.269 -1.514 1.00 0.00 C ATOM 185 CD LYS A 14 -0.360 -5.617 -1.508 1.00 0.00 C ATOM 186 CE LYS A 14 0.823 -5.625 -0.553 1.00 0.00 C ATOM 187 NZ LYS A 14 1.681 -6.828 -0.742 1.00 0.00 N ATOM 0 H LYS A 14 -2.593 -2.923 -5.124 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.793 -2.192 -2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.849 -4.631 -2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.397 -4.536 -3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.321 -3.472 -1.459 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.691 -4.181 -0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.067 -6.395 -1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.017 -5.855 -2.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.420 -4.726 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.460 -5.595 0.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.476 -6.796 -0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.119 -7.686 -0.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.048 -6.843 -1.715 1.00 0.00 H new ATOM 201 N CYS A 15 -0.480 -1.218 -2.152 1.00 0.00 N ATOM 202 CA CYS A 15 0.750 -0.435 -2.169 1.00 0.00 C ATOM 203 C CYS A 15 1.974 -1.344 -2.113 1.00 0.00 C ATOM 204 O CYS A 15 1.916 -2.447 -1.571 1.00 0.00 O ATOM 205 CB CYS A 15 0.773 0.542 -0.991 1.00 0.00 C ATOM 206 SG CYS A 15 2.212 1.658 -0.980 1.00 0.00 S ATOM 0 H CYS A 15 -0.953 -1.241 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 15 0.780 0.129 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.138 1.141 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.760 -0.026 -0.061 1.00 0.00 H new ATOM 0 HG CYS A 15 1.880 2.789 -0.431 1.00 0.00 H new ATOM 211 N GLU A 16 3.081 -0.872 -2.679 1.00 0.00 N ATOM 212 CA GLU A 16 4.318 -1.643 -2.694 1.00 0.00 C ATOM 213 C GLU A 16 5.370 -1.002 -1.793 1.00 0.00 C ATOM 214 O GLU A 16 6.571 -1.145 -2.024 1.00 0.00 O ATOM 215 CB GLU A 16 4.856 -1.759 -4.122 1.00 0.00 C ATOM 216 CG GLU A 16 3.873 -2.392 -5.093 1.00 0.00 C ATOM 217 CD GLU A 16 4.555 -2.976 -6.315 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.389 -3.890 -6.150 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.253 -2.518 -7.437 1.00 0.00 O ATOM 0 H GLU A 16 3.146 0.039 -3.132 1.00 0.00 H new ATOM 0 HA GLU A 16 4.098 -2.641 -2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.122 -0.765 -4.483 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.772 -2.349 -4.109 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.317 -3.178 -4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.147 -1.643 -5.410 1.00 0.00 H new ATOM 226 N ARG A 17 4.910 -0.294 -0.767 1.00 0.00 N ATOM 227 CA ARG A 17 5.809 0.371 0.167 1.00 0.00 C ATOM 228 C ARG A 17 6.009 -0.472 1.423 1.00 0.00 C ATOM 229 O ARG A 17 5.072 -1.096 1.919 1.00 0.00 O ATOM 230 CB ARG A 17 5.259 1.748 0.546 1.00 0.00 C ATOM 231 CG ARG A 17 6.339 2.766 0.874 1.00 0.00 C ATOM 232 CD ARG A 17 6.592 2.847 2.371 1.00 0.00 C ATOM 233 NE ARG A 17 7.122 4.149 2.767 1.00 0.00 N ATOM 234 CZ ARG A 17 8.414 4.457 2.739 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.303 3.560 2.337 1.00 0.00 N ATOM 236 NH2 ARG A 17 8.818 5.663 3.115 1.00 0.00 N ATOM 0 H ARG A 17 3.919 -0.166 -0.562 1.00 0.00 H new ATOM 0 HA ARG A 17 6.774 0.496 -0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.653 2.127 -0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.598 1.642 1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.263 2.496 0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.042 3.746 0.501 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.662 2.656 2.907 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.294 2.066 2.663 1.00 0.00 H new ATOM 0 HE ARG A 17 6.464 4.861 3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.996 2.631 2.048 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.295 3.798 2.316 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.136 6.355 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.810 5.898 3.093 1.00 0.00 H new ATOM 250 N ALA A 18 7.237 -0.485 1.932 1.00 0.00 N ATOM 251 CA ALA A 18 7.559 -1.249 3.130 1.00 0.00 C ATOM 252 C ALA A 18 6.631 -0.881 4.283 1.00 0.00 C ATOM 253 O ALA A 18 6.235 0.274 4.429 1.00 0.00 O ATOM 254 CB ALA A 18 9.011 -1.023 3.526 1.00 0.00 C ATOM 0 H ALA A 18 8.025 0.025 1.533 1.00 0.00 H new ATOM 0 HA ALA A 18 7.415 -2.306 2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.238 -1.600 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.664 -1.343 2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.173 0.036 3.726 1.00 0.00 H new ATOM 260 N GLY A 19 6.287 -1.872 5.099 1.00 0.00 N ATOM 261 CA GLY A 19 5.407 -1.632 6.228 1.00 0.00 C ATOM 262 C GLY A 19 4.208 -0.781 5.858 1.00 0.00 C ATOM 263 O GLY A 19 3.834 0.133 6.594 1.00 0.00 O ATOM 0 H GLY A 19 6.602 -2.837 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.062 -2.587 6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.967 -1.139 7.023 1.00 0.00 H new ATOM 267 N CYS A 20 3.604 -1.079 4.712 1.00 0.00 N ATOM 268 CA CYS A 20 2.442 -0.334 4.243 1.00 0.00 C ATOM 269 C CYS A 20 1.383 -1.277 3.678 1.00 0.00 C ATOM 270 O CYS A 20 1.668 -2.092 2.801 1.00 0.00 O ATOM 271 CB CYS A 20 2.857 0.682 3.178 1.00 0.00 C ATOM 272 SG CYS A 20 1.638 2.006 2.897 1.00 0.00 S ATOM 0 H CYS A 20 3.901 -1.832 4.091 1.00 0.00 H new ATOM 0 HA CYS A 20 2.014 0.196 5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.805 1.132 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.030 0.157 2.239 1.00 0.00 H new ATOM 0 HG CYS A 20 2.189 2.966 2.216 1.00 0.00 H new ATOM 277 N ARG A 21 0.161 -1.159 4.187 1.00 0.00 N ATOM 278 CA ARG A 21 -0.940 -2.000 3.733 1.00 0.00 C ATOM 279 C ARG A 21 -2.134 -1.151 3.308 1.00 0.00 C ATOM 280 O ARG A 21 -3.283 -1.510 3.560 1.00 0.00 O ATOM 281 CB ARG A 21 -1.358 -2.969 4.841 1.00 0.00 C ATOM 282 CG ARG A 21 -1.866 -2.277 6.096 1.00 0.00 C ATOM 283 CD ARG A 21 -2.188 -3.280 7.193 1.00 0.00 C ATOM 284 NE ARG A 21 -3.004 -2.690 8.250 1.00 0.00 N ATOM 285 CZ ARG A 21 -4.324 -2.560 8.174 1.00 0.00 C ATOM 286 NH1 ARG A 21 -4.973 -2.977 7.095 1.00 0.00 N ATOM 287 NH2 ARG A 21 -4.997 -2.013 9.178 1.00 0.00 N ATOM 0 H ARG A 21 -0.092 -0.489 4.914 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.597 -2.570 2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.137 -3.629 4.460 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.507 -3.598 5.102 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.115 -1.573 6.454 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.758 -1.698 5.858 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.713 -4.132 6.762 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.260 -3.660 7.621 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.535 -2.359 9.093 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.459 -3.398 6.322 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.986 -2.876 7.039 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.501 -1.692 10.009 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.010 -1.914 9.119 1.00 0.00 H new ATOM 301 N GLN A 22 -1.851 -0.024 2.662 1.00 0.00 N ATOM 302 CA GLN A 22 -2.902 0.877 2.203 1.00 0.00 C ATOM 303 C GLN A 22 -3.609 0.308 0.977 1.00 0.00 C ATOM 304 O GLN A 22 -3.051 -0.517 0.254 1.00 0.00 O ATOM 305 CB GLN A 22 -2.318 2.253 1.878 1.00 0.00 C ATOM 306 CG GLN A 22 -2.168 3.152 3.094 1.00 0.00 C ATOM 307 CD GLN A 22 -1.676 2.403 4.317 1.00 0.00 C ATOM 308 OE1 GLN A 22 -2.344 1.497 4.815 1.00 0.00 O ATOM 309 NE2 GLN A 22 -0.501 2.779 4.808 1.00 0.00 N ATOM 0 H GLN A 22 -0.904 0.287 2.445 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.633 0.981 3.005 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.342 2.123 1.410 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.959 2.747 1.148 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.472 3.958 2.862 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.128 3.616 3.319 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.019 3.535 4.363 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.119 2.312 5.630 1.00 0.00 H new ATOM 318 N ARG A 23 -4.839 0.756 0.748 1.00 0.00 N ATOM 319 CA ARG A 23 -5.622 0.290 -0.390 1.00 0.00 C ATOM 320 C ARG A 23 -6.163 1.468 -1.196 1.00 0.00 C ATOM 321 O ARG A 23 -6.977 2.248 -0.703 1.00 0.00 O ATOM 322 CB ARG A 23 -6.779 -0.590 0.086 1.00 0.00 C ATOM 323 CG ARG A 23 -6.342 -1.966 0.560 1.00 0.00 C ATOM 324 CD ARG A 23 -5.809 -1.921 1.984 1.00 0.00 C ATOM 325 NE ARG A 23 -5.717 -3.252 2.576 1.00 0.00 N ATOM 326 CZ ARG A 23 -6.716 -3.838 3.227 1.00 0.00 C ATOM 327 NH1 ARG A 23 -7.877 -3.213 3.367 1.00 0.00 N ATOM 328 NH2 ARG A 23 -6.556 -5.052 3.738 1.00 0.00 N ATOM 0 H ARG A 23 -5.315 1.441 1.335 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.968 -0.299 -1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.299 -0.083 0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.495 -0.706 -0.728 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.185 -2.655 0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.571 -2.354 -0.106 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.824 -1.454 1.988 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.461 -1.297 2.595 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.837 -3.760 2.485 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.005 -2.280 2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.642 -3.665 3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.665 -5.537 3.631 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.324 -5.500 4.238 1.00 0.00 H new ATOM 342 N GLU A 24 -5.703 1.590 -2.437 1.00 0.00 N ATOM 343 CA GLU A 24 -6.140 2.674 -3.310 1.00 0.00 C ATOM 344 C GLU A 24 -7.098 2.158 -4.380 1.00 0.00 C ATOM 345 O GLU A 24 -6.834 1.145 -5.028 1.00 0.00 O ATOM 346 CB GLU A 24 -4.934 3.344 -3.970 1.00 0.00 C ATOM 347 CG GLU A 24 -4.096 4.171 -3.010 1.00 0.00 C ATOM 348 CD GLU A 24 -3.431 3.326 -1.940 1.00 0.00 C ATOM 349 OE1 GLU A 24 -2.591 2.473 -2.296 1.00 0.00 O ATOM 350 OE2 GLU A 24 -3.751 3.517 -0.748 1.00 0.00 O ATOM 0 H GLU A 24 -5.029 0.953 -2.860 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.666 3.408 -2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.304 2.577 -4.420 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.283 3.985 -4.779 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.331 4.708 -3.571 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.728 4.921 -2.535 1.00 0.00 H new ATOM 357 N MET A 25 -8.211 2.861 -4.558 1.00 0.00 N ATOM 358 CA MET A 25 -9.209 2.475 -5.550 1.00 0.00 C ATOM 359 C MET A 25 -8.635 2.564 -6.961 1.00 0.00 C ATOM 360 O MET A 25 -8.875 1.690 -7.793 1.00 0.00 O ATOM 361 CB MET A 25 -10.447 3.366 -5.433 1.00 0.00 C ATOM 362 CG MET A 25 -11.327 3.030 -4.240 1.00 0.00 C ATOM 363 SD MET A 25 -10.581 3.510 -2.670 1.00 0.00 S ATOM 364 CE MET A 25 -11.877 3.046 -1.524 1.00 0.00 C ATOM 0 H MET A 25 -8.445 3.701 -4.029 1.00 0.00 H new ATOM 0 HA MET A 25 -9.496 1.441 -5.358 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.130 4.406 -5.359 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.036 3.277 -6.346 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.288 3.532 -4.350 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.526 1.958 -4.231 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.565 3.281 -0.507 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.787 3.598 -1.761 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.069 1.976 -1.606 1.00 0.00 H new ATOM 374 N MET A 26 -7.878 3.624 -7.221 1.00 0.00 N ATOM 375 CA MET A 26 -7.270 3.825 -8.532 1.00 0.00 C ATOM 376 C MET A 26 -5.830 3.324 -8.545 1.00 0.00 C ATOM 377 O MET A 26 -5.226 3.109 -7.494 1.00 0.00 O ATOM 378 CB MET A 26 -7.311 5.306 -8.915 1.00 0.00 C ATOM 379 CG MET A 26 -6.408 6.180 -8.059 1.00 0.00 C ATOM 380 SD MET A 26 -5.945 7.716 -8.883 1.00 0.00 S ATOM 381 CE MET A 26 -5.571 8.756 -7.474 1.00 0.00 C ATOM 0 H MET A 26 -7.671 4.357 -6.543 1.00 0.00 H new ATOM 0 HA MET A 26 -7.842 3.253 -9.262 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.020 5.411 -9.960 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.336 5.666 -8.832 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.915 6.413 -7.123 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.506 5.623 -7.803 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.848 9.518 -7.766 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.484 9.237 -7.124 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.153 8.147 -6.673 1.00 0.00 H new ATOM 391 N LYS A 27 -5.284 3.139 -9.742 1.00 0.00 N ATOM 392 CA LYS A 27 -3.913 2.664 -9.894 1.00 0.00 C ATOM 393 C LYS A 27 -2.925 3.825 -9.836 1.00 0.00 C ATOM 394 O LYS A 27 -3.089 4.828 -10.531 1.00 0.00 O ATOM 395 CB LYS A 27 -3.756 1.913 -11.218 1.00 0.00 C ATOM 396 CG LYS A 27 -2.320 1.528 -11.532 1.00 0.00 C ATOM 397 CD LYS A 27 -2.232 0.687 -12.794 1.00 0.00 C ATOM 398 CE LYS A 27 -2.059 1.555 -14.031 1.00 0.00 C ATOM 399 NZ LYS A 27 -3.368 1.935 -14.630 1.00 0.00 N ATOM 0 H LYS A 27 -5.770 3.311 -10.622 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.697 1.985 -9.070 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.367 1.011 -11.189 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.142 2.534 -12.026 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.718 2.429 -11.651 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.899 0.973 -10.694 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.394 -0.005 -12.714 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.135 0.084 -12.894 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.505 2.456 -13.768 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.463 1.019 -14.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.238 2.156 -15.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.037 1.145 -14.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.745 2.771 -14.139 1.00 0.00 H new ATOM 413 N LEU A 28 -1.900 3.681 -9.004 1.00 0.00 N ATOM 414 CA LEU A 28 -0.884 4.718 -8.856 1.00 0.00 C ATOM 415 C LEU A 28 0.518 4.127 -8.974 1.00 0.00 C ATOM 416 O LEU A 28 1.110 3.701 -7.981 1.00 0.00 O ATOM 417 CB LEU A 28 -1.040 5.424 -7.508 1.00 0.00 C ATOM 418 CG LEU A 28 -2.345 6.195 -7.302 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.693 6.269 -5.823 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.240 7.591 -7.898 1.00 0.00 C ATOM 0 H LEU A 28 -1.750 2.857 -8.422 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.021 5.444 -9.657 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.953 4.678 -6.718 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.208 6.118 -7.385 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.145 5.662 -7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.624 6.821 -5.696 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.812 5.261 -5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.893 6.778 -5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.178 8.125 -7.742 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.429 8.134 -7.413 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.039 7.516 -8.967 1.00 0.00 H new ATOM 432 N THR A 29 1.045 4.106 -10.194 1.00 0.00 N ATOM 433 CA THR A 29 2.377 3.569 -10.442 1.00 0.00 C ATOM 434 C THR A 29 3.406 4.686 -10.566 1.00 0.00 C ATOM 435 O THR A 29 3.178 5.680 -11.256 1.00 0.00 O ATOM 436 CB THR A 29 2.408 2.713 -11.722 1.00 0.00 C ATOM 437 OG1 THR A 29 1.394 1.704 -11.662 1.00 0.00 O ATOM 438 CG2 THR A 29 3.770 2.059 -11.902 1.00 0.00 C ATOM 0 H THR A 29 0.569 4.455 -11.026 1.00 0.00 H new ATOM 0 HA THR A 29 2.629 2.941 -9.587 1.00 0.00 H new ATOM 0 HB THR A 29 2.220 3.366 -12.574 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.420 1.165 -12.480 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.768 1.460 -12.812 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.537 2.830 -11.977 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.982 1.418 -11.046 1.00 0.00 H new ATOM 446 N CYS A 30 4.540 4.518 -9.894 1.00 0.00 N ATOM 447 CA CYS A 30 5.605 5.512 -9.929 1.00 0.00 C ATOM 448 C CYS A 30 6.049 5.784 -11.364 1.00 0.00 C ATOM 449 O CYS A 30 5.639 5.088 -12.292 1.00 0.00 O ATOM 450 CB CYS A 30 6.799 5.041 -9.095 1.00 0.00 C ATOM 451 SG CYS A 30 7.899 6.385 -8.546 1.00 0.00 S ATOM 0 H CYS A 30 4.745 3.701 -9.318 1.00 0.00 H new ATOM 0 HA CYS A 30 5.217 6.438 -9.505 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.429 4.508 -8.219 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.379 4.328 -9.681 1.00 0.00 H new ATOM 0 HG CYS A 30 8.763 5.918 -7.695 1.00 0.00 H new ATOM 456 N GLU A 31 6.887 6.801 -11.535 1.00 0.00 N ATOM 457 CA GLU A 31 7.385 7.165 -12.856 1.00 0.00 C ATOM 458 C GLU A 31 8.862 6.808 -12.999 1.00 0.00 C ATOM 459 O GLU A 31 9.399 6.773 -14.106 1.00 0.00 O ATOM 460 CB GLU A 31 7.185 8.661 -13.107 1.00 0.00 C ATOM 461 CG GLU A 31 8.161 9.542 -12.345 1.00 0.00 C ATOM 462 CD GLU A 31 8.425 10.861 -13.044 1.00 0.00 C ATOM 463 OE1 GLU A 31 8.974 10.838 -14.166 1.00 0.00 O ATOM 464 OE2 GLU A 31 8.082 11.916 -12.471 1.00 0.00 O ATOM 0 H GLU A 31 7.235 7.387 -10.776 1.00 0.00 H new ATOM 0 HA GLU A 31 6.819 6.600 -13.597 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.287 8.859 -14.174 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.167 8.935 -12.828 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.767 9.736 -11.348 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.103 9.008 -12.217 1.00 0.00 H new ATOM 471 N ARG A 32 9.512 6.543 -11.870 1.00 0.00 N ATOM 472 CA ARG A 32 10.927 6.190 -11.868 1.00 0.00 C ATOM 473 C ARG A 32 11.110 4.680 -11.745 1.00 0.00 C ATOM 474 O ARG A 32 11.770 4.055 -12.576 1.00 0.00 O ATOM 475 CB ARG A 32 11.649 6.898 -10.721 1.00 0.00 C ATOM 476 CG ARG A 32 11.773 8.400 -10.913 1.00 0.00 C ATOM 477 CD ARG A 32 12.188 9.095 -9.625 1.00 0.00 C ATOM 478 NE ARG A 32 13.639 9.199 -9.502 1.00 0.00 N ATOM 479 CZ ARG A 32 14.356 10.171 -10.056 1.00 0.00 C ATOM 480 NH1 ARG A 32 13.758 11.117 -10.766 1.00 0.00 N ATOM 481 NH2 ARG A 32 15.673 10.198 -9.899 1.00 0.00 N ATOM 0 H ARG A 32 9.082 6.566 -10.946 1.00 0.00 H new ATOM 0 HA ARG A 32 11.359 6.515 -12.815 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.115 6.702 -9.791 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.646 6.471 -10.612 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.506 8.609 -11.693 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.820 8.804 -11.255 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.749 10.092 -9.594 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.790 8.545 -8.772 1.00 0.00 H new ATOM 0 HE ARG A 32 14.129 8.487 -8.961 1.00 0.00 H new ATOM 0 HH11 ARG A 32 12.745 11.100 -10.888 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.310 11.862 -11.190 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.136 9.472 -9.353 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.222 10.945 -10.325 1.00 0.00 H new ATOM 495 N CYS A 33 10.523 4.101 -10.704 1.00 0.00 N ATOM 496 CA CYS A 33 10.621 2.666 -10.470 1.00 0.00 C ATOM 497 C CYS A 33 9.519 1.917 -11.213 1.00 0.00 C ATOM 498 O CYS A 33 9.669 0.742 -11.547 1.00 0.00 O ATOM 499 CB CYS A 33 10.538 2.364 -8.973 1.00 0.00 C ATOM 500 SG CYS A 33 9.091 3.100 -8.146 1.00 0.00 S ATOM 0 H CYS A 33 9.973 4.605 -10.008 1.00 0.00 H new ATOM 0 HA CYS A 33 11.585 2.327 -10.849 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.513 1.283 -8.832 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.444 2.728 -8.489 1.00 0.00 H new ATOM 0 HG CYS A 33 9.025 4.366 -8.433 1.00 0.00 H new ATOM 505 N SER A 34 8.411 2.606 -11.469 1.00 0.00 N ATOM 506 CA SER A 34 7.282 2.006 -12.169 1.00 0.00 C ATOM 507 C SER A 34 6.607 0.946 -11.303 1.00 0.00 C ATOM 508 O SER A 34 6.304 -0.152 -11.770 1.00 0.00 O ATOM 509 CB SER A 34 7.744 1.384 -13.488 1.00 0.00 C ATOM 510 OG SER A 34 6.640 1.057 -14.313 1.00 0.00 O ATOM 0 H SER A 34 8.272 3.580 -11.202 1.00 0.00 H new ATOM 0 HA SER A 34 6.558 2.793 -12.381 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.399 2.080 -14.012 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.329 0.487 -13.285 1.00 0.00 H new ATOM 0 HG SER A 34 6.049 0.437 -13.838 1.00 0.00 H new ATOM 516 N ARG A 35 6.374 1.284 -10.039 1.00 0.00 N ATOM 517 CA ARG A 35 5.736 0.363 -9.107 1.00 0.00 C ATOM 518 C ARG A 35 4.480 0.984 -8.502 1.00 0.00 C ATOM 519 O ARG A 35 4.363 2.205 -8.408 1.00 0.00 O ATOM 520 CB ARG A 35 6.711 -0.027 -7.995 1.00 0.00 C ATOM 521 CG ARG A 35 7.787 -1.004 -8.442 1.00 0.00 C ATOM 522 CD ARG A 35 8.319 -1.819 -7.274 1.00 0.00 C ATOM 523 NE ARG A 35 9.277 -2.834 -7.707 1.00 0.00 N ATOM 524 CZ ARG A 35 9.538 -3.939 -7.018 1.00 0.00 C ATOM 525 NH1 ARG A 35 8.916 -4.171 -5.870 1.00 0.00 N ATOM 526 NH2 ARG A 35 10.422 -4.816 -7.477 1.00 0.00 N ATOM 0 H ARG A 35 6.618 2.189 -9.637 1.00 0.00 H new ATOM 0 HA ARG A 35 5.448 -0.532 -9.659 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.188 0.874 -7.609 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.151 -0.469 -7.171 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.380 -1.674 -9.199 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.606 -0.457 -8.908 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.796 -1.153 -6.555 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.488 -2.301 -6.760 1.00 0.00 H new ATOM 0 HE ARG A 35 9.772 -2.686 -8.586 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.235 -3.500 -5.514 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.118 -5.020 -5.343 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.902 -4.642 -8.360 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.621 -5.664 -6.947 1.00 0.00 H new ATOM 540 N ASN A 36 3.544 0.134 -8.094 1.00 0.00 N ATOM 541 CA ASN A 36 2.296 0.599 -7.500 1.00 0.00 C ATOM 542 C ASN A 36 2.528 1.120 -6.085 1.00 0.00 C ATOM 543 O ASN A 36 3.377 0.607 -5.355 1.00 0.00 O ATOM 544 CB ASN A 36 1.265 -0.532 -7.476 1.00 0.00 C ATOM 545 CG ASN A 36 -0.159 -0.018 -7.562 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.431 1.143 -7.255 1.00 0.00 O ATOM 547 ND2 ASN A 36 -1.075 -0.883 -7.981 1.00 0.00 N ATOM 0 H ASN A 36 3.626 -0.880 -8.164 1.00 0.00 H new ATOM 0 HA ASN A 36 1.914 1.417 -8.112 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.454 -1.210 -8.308 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.385 -1.110 -6.560 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.050 -0.595 -8.059 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.803 -1.835 -8.225 1.00 0.00 H new ATOM 554 N PHE A 37 1.769 2.141 -5.704 1.00 0.00 N ATOM 555 CA PHE A 37 1.892 2.733 -4.377 1.00 0.00 C ATOM 556 C PHE A 37 0.641 3.529 -4.018 1.00 0.00 C ATOM 557 O PHE A 37 -0.208 3.792 -4.871 1.00 0.00 O ATOM 558 CB PHE A 37 3.123 3.639 -4.311 1.00 0.00 C ATOM 559 CG PHE A 37 4.402 2.939 -4.674 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.974 2.021 -3.808 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.031 3.199 -5.880 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.151 1.377 -4.139 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.208 2.558 -6.217 1.00 0.00 C ATOM 564 CZ PHE A 37 6.768 1.645 -5.346 1.00 0.00 C ATOM 0 H PHE A 37 1.061 2.576 -6.296 1.00 0.00 H new ATOM 0 HA PHE A 37 2.006 1.924 -3.655 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.978 4.485 -4.982 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.213 4.044 -3.303 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.495 1.806 -2.864 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.596 3.911 -6.566 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.588 0.665 -3.455 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.689 2.771 -7.160 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.687 1.141 -5.608 1.00 0.00 H new ATOM 574 N CYS A 38 0.533 3.911 -2.750 1.00 0.00 N ATOM 575 CA CYS A 38 -0.614 4.676 -2.276 1.00 0.00 C ATOM 576 C CYS A 38 -0.336 6.175 -2.351 1.00 0.00 C ATOM 577 O CYS A 38 0.808 6.611 -2.223 1.00 0.00 O ATOM 578 CB CYS A 38 -0.957 4.282 -0.838 1.00 0.00 C ATOM 579 SG CYS A 38 0.295 4.777 0.389 1.00 0.00 S ATOM 0 H CYS A 38 1.227 3.703 -2.032 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.463 4.448 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.912 4.732 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.089 3.201 -0.791 1.00 0.00 H new ATOM 0 HG CYS A 38 0.615 3.751 1.121 1.00 0.00 H new ATOM 584 N ILE A 39 -1.390 6.956 -2.559 1.00 0.00 N ATOM 585 CA ILE A 39 -1.260 8.405 -2.650 1.00 0.00 C ATOM 586 C ILE A 39 -0.211 8.925 -1.674 1.00 0.00 C ATOM 587 O ILE A 39 0.547 9.843 -1.990 1.00 0.00 O ATOM 588 CB ILE A 39 -2.601 9.109 -2.368 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.575 8.880 -3.525 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.380 10.597 -2.141 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.964 9.418 -3.261 1.00 0.00 C ATOM 0 H ILE A 39 -2.343 6.610 -2.668 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.948 8.631 -3.670 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.035 8.684 -1.463 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.176 9.351 -4.423 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.641 7.811 -3.728 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.336 11.081 -1.943 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.717 10.740 -1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.928 11.037 -3.030 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.601 9.220 -4.123 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.382 8.929 -2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.911 10.493 -3.088 1.00 0.00 H new ATOM 603 N LYS A 40 -0.170 8.332 -0.485 1.00 0.00 N ATOM 604 CA LYS A 40 0.788 8.732 0.538 1.00 0.00 C ATOM 605 C LYS A 40 2.216 8.422 0.097 1.00 0.00 C ATOM 606 O LYS A 40 3.123 9.233 0.285 1.00 0.00 O ATOM 607 CB LYS A 40 0.485 8.018 1.857 1.00 0.00 C ATOM 608 CG LYS A 40 -0.474 8.781 2.755 1.00 0.00 C ATOM 609 CD LYS A 40 -1.922 8.444 2.438 1.00 0.00 C ATOM 610 CE LYS A 40 -2.222 6.976 2.697 1.00 0.00 C ATOM 611 NZ LYS A 40 -3.657 6.753 3.028 1.00 0.00 N ATOM 0 H LYS A 40 -0.790 7.572 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 40 0.697 9.808 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.064 7.036 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.419 7.853 2.394 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.264 8.544 3.798 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.314 9.852 2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.582 9.064 3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.132 8.681 1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.957 6.390 1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.600 6.617 3.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.821 5.740 3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.904 7.292 3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.250 7.071 2.235 1.00 0.00 H new ATOM 625 N HIS A 41 2.407 7.246 -0.491 1.00 0.00 N ATOM 626 CA HIS A 41 3.724 6.831 -0.960 1.00 0.00 C ATOM 627 C HIS A 41 3.792 6.863 -2.484 1.00 0.00 C ATOM 628 O HIS A 41 4.666 6.242 -3.089 1.00 0.00 O ATOM 629 CB HIS A 41 4.050 5.425 -0.454 1.00 0.00 C ATOM 630 CG HIS A 41 4.086 5.321 1.040 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.653 4.207 1.727 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.510 6.199 1.979 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.807 4.405 3.024 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.325 5.606 3.204 1.00 0.00 N ATOM 0 H HIS A 41 1.667 6.563 -0.654 1.00 0.00 H new ATOM 0 HA HIS A 41 4.460 7.531 -0.565 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.308 4.727 -0.841 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.016 5.118 -0.855 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.918 7.183 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.552 3.703 3.805 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.551 6.025 4.106 1.00 0.00 H new ATOM 642 N ARG A 42 2.865 7.591 -3.098 1.00 0.00 N ATOM 643 CA ARG A 42 2.820 7.703 -4.551 1.00 0.00 C ATOM 644 C ARG A 42 3.988 8.536 -5.069 1.00 0.00 C ATOM 645 O ARG A 42 4.408 8.389 -6.217 1.00 0.00 O ATOM 646 CB ARG A 42 1.496 8.329 -4.994 1.00 0.00 C ATOM 647 CG ARG A 42 1.574 9.028 -6.342 1.00 0.00 C ATOM 648 CD ARG A 42 1.897 8.048 -7.459 1.00 0.00 C ATOM 649 NE ARG A 42 2.656 8.678 -8.537 1.00 0.00 N ATOM 650 CZ ARG A 42 2.095 9.212 -9.616 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.777 9.194 -9.760 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.852 9.767 -10.553 1.00 0.00 N ATOM 0 H ARG A 42 2.135 8.112 -2.612 1.00 0.00 H new ATOM 0 HA ARG A 42 2.898 6.700 -4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.734 7.551 -5.041 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.173 9.047 -4.240 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.625 9.522 -6.553 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.337 9.805 -6.306 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.468 7.212 -7.054 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.971 7.637 -7.860 1.00 0.00 H new ATOM 0 HE ARG A 42 3.672 8.709 -8.456 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.191 8.769 -9.041 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.349 9.605 -10.590 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.866 9.784 -10.445 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.420 10.177 -11.381 1.00 0.00 H new ATOM 666 N HIS A 43 4.508 9.412 -4.215 1.00 0.00 N ATOM 667 CA HIS A 43 5.629 10.269 -4.586 1.00 0.00 C ATOM 668 C HIS A 43 6.959 9.599 -4.254 1.00 0.00 C ATOM 669 O HIS A 43 7.104 8.926 -3.233 1.00 0.00 O ATOM 670 CB HIS A 43 5.528 11.615 -3.868 1.00 0.00 C ATOM 671 CG HIS A 43 6.031 12.767 -4.683 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.325 13.236 -4.605 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.404 13.545 -5.597 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.473 14.253 -5.435 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.322 14.461 -6.049 1.00 0.00 N ATOM 0 H HIS A 43 4.171 9.547 -3.262 1.00 0.00 H new ATOM 0 HA HIS A 43 5.586 10.436 -5.662 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.487 11.797 -3.600 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.093 11.565 -2.937 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.374 13.461 -5.912 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.381 14.818 -5.586 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.144 15.184 -6.746 1.00 0.00 H new ATOM 683 N PRO A 44 7.953 9.787 -5.135 1.00 0.00 N ATOM 684 CA PRO A 44 9.288 9.209 -4.956 1.00 0.00 C ATOM 685 C PRO A 44 10.052 9.858 -3.807 1.00 0.00 C ATOM 686 O PRO A 44 11.220 9.547 -3.569 1.00 0.00 O ATOM 687 CB PRO A 44 9.981 9.498 -6.290 1.00 0.00 C ATOM 688 CG PRO A 44 9.277 10.694 -6.831 1.00 0.00 C ATOM 689 CD PRO A 44 7.850 10.578 -6.372 1.00 0.00 C ATOM 0 HA PRO A 44 9.243 8.150 -4.704 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.044 9.694 -6.150 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.900 8.650 -6.970 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.732 11.614 -6.463 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.336 10.722 -7.919 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.406 11.556 -6.188 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.228 10.081 -7.116 1.00 0.00 H new ATOM 697 N LEU A 45 9.386 10.762 -3.096 1.00 0.00 N ATOM 698 CA LEU A 45 10.002 11.456 -1.971 1.00 0.00 C ATOM 699 C LEU A 45 9.574 10.832 -0.646 1.00 0.00 C ATOM 700 O LEU A 45 10.278 10.939 0.358 1.00 0.00 O ATOM 701 CB LEU A 45 9.629 12.939 -1.993 1.00 0.00 C ATOM 702 CG LEU A 45 10.386 13.807 -2.999 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.881 15.240 -2.954 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.882 13.758 -2.724 1.00 0.00 C ATOM 0 H LEU A 45 8.419 11.031 -3.279 1.00 0.00 H new ATOM 0 HA LEU A 45 11.084 11.359 -2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.562 13.022 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.791 13.349 -0.996 1.00 0.00 H new ATOM 0 HG LEU A 45 10.207 13.412 -3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.431 15.843 -3.677 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.819 15.259 -3.199 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.030 15.647 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.406 14.381 -3.449 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.079 14.128 -1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.234 12.730 -2.808 1.00 0.00 H new ATOM 716 N ASP A 46 8.418 10.179 -0.652 1.00 0.00 N ATOM 717 CA ASP A 46 7.897 9.534 0.548 1.00 0.00 C ATOM 718 C ASP A 46 7.997 8.016 0.436 1.00 0.00 C ATOM 719 O ASP A 46 7.214 7.286 1.044 1.00 0.00 O ATOM 720 CB ASP A 46 6.443 9.946 0.784 1.00 0.00 C ATOM 721 CG ASP A 46 6.327 11.294 1.467 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.154 11.581 2.358 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.408 12.063 1.113 1.00 0.00 O ATOM 0 H ASP A 46 7.823 10.082 -1.475 1.00 0.00 H new ATOM 0 HA ASP A 46 8.500 9.858 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.918 9.979 -0.171 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.948 9.190 1.393 1.00 0.00 H new ATOM 728 N HIS A 47 8.965 7.548 -0.345 1.00 0.00 N ATOM 729 CA HIS A 47 9.167 6.116 -0.536 1.00 0.00 C ATOM 730 C HIS A 47 10.508 5.842 -1.212 1.00 0.00 C ATOM 731 O HIS A 47 10.856 6.483 -2.204 1.00 0.00 O ATOM 732 CB HIS A 47 8.031 5.526 -1.373 1.00 0.00 C ATOM 733 CG HIS A 47 8.270 5.608 -2.849 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.455 6.320 -3.705 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.239 5.063 -3.621 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.913 6.208 -4.939 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.995 5.451 -4.915 1.00 0.00 N ATOM 0 H HIS A 47 9.621 8.139 -0.856 1.00 0.00 H new ATOM 0 HA HIS A 47 9.170 5.641 0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.889 4.482 -1.094 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.105 6.049 -1.134 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.628 6.850 -3.428 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.053 4.439 -3.282 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.477 6.659 -5.818 1.00 0.00 H new ATOM 745 N ASP A 48 11.254 4.887 -0.669 1.00 0.00 N ATOM 746 CA ASP A 48 12.556 4.529 -1.220 1.00 0.00 C ATOM 747 C ASP A 48 12.451 4.228 -2.712 1.00 0.00 C ATOM 748 O ASP A 48 12.035 3.139 -3.109 1.00 0.00 O ATOM 749 CB ASP A 48 13.130 3.318 -0.482 1.00 0.00 C ATOM 750 CG ASP A 48 14.603 3.108 -0.772 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.301 4.105 -1.052 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.058 1.946 -0.718 1.00 0.00 O ATOM 0 H ASP A 48 10.980 4.347 0.152 1.00 0.00 H new ATOM 0 HA ASP A 48 13.226 5.378 -1.085 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.989 3.450 0.591 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.575 2.425 -0.769 1.00 0.00 H new ATOM 757 N CYS A 49 12.829 5.201 -3.534 1.00 0.00 N ATOM 758 CA CYS A 49 12.776 5.042 -4.983 1.00 0.00 C ATOM 759 C CYS A 49 14.161 4.738 -5.547 1.00 0.00 C ATOM 760 O CYS A 49 15.097 5.519 -5.377 1.00 0.00 O ATOM 761 CB CYS A 49 12.213 6.306 -5.635 1.00 0.00 C ATOM 762 SG CYS A 49 11.625 6.063 -7.342 1.00 0.00 S ATOM 0 H CYS A 49 13.175 6.108 -3.222 1.00 0.00 H new ATOM 0 HA CYS A 49 12.119 4.202 -5.208 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.388 6.679 -5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.984 7.077 -5.634 1.00 0.00 H new ATOM 0 HG CYS A 49 10.814 5.047 -7.381 1.00 0.00 H new ATOM 767 N SER A 50 14.282 3.599 -6.220 1.00 0.00 N ATOM 768 CA SER A 50 15.553 3.189 -6.808 1.00 0.00 C ATOM 769 C SER A 50 15.602 3.538 -8.292 1.00 0.00 C ATOM 770 O SER A 50 16.570 4.128 -8.771 1.00 0.00 O ATOM 771 CB SER A 50 15.766 1.686 -6.618 1.00 0.00 C ATOM 772 OG SER A 50 15.688 1.329 -5.249 1.00 0.00 O ATOM 0 H SER A 50 13.516 2.943 -6.372 1.00 0.00 H new ATOM 0 HA SER A 50 16.352 3.729 -6.299 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.015 1.135 -7.184 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.739 1.400 -7.017 1.00 0.00 H new ATOM 0 HG SER A 50 15.826 0.363 -5.154 1.00 0.00 H new ATOM 778 N GLY A 51 14.550 3.168 -9.016 1.00 0.00 N ATOM 779 CA GLY A 51 14.493 3.449 -10.439 1.00 0.00 C ATOM 780 C GLY A 51 14.994 2.292 -11.279 1.00 0.00 C ATOM 781 O GLY A 51 16.156 2.269 -11.685 1.00 0.00 O ATOM 0 H GLY A 51 13.736 2.679 -8.643 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.465 3.679 -10.720 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.089 4.336 -10.655 1.00 0.00 H new