USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 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 164:sc= 0.406 USER MOD Set 1.2: A 33 CYS SG : rot -44:sc= -2.39 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -7.91! C(o=-12!,f=-9.6!) USER MOD Set 1.4: A 49 CYS SG : rot 140:sc= -1.92 USER MOD Set 2.1: A 22 GLN : amide:sc= -0.384 X(o=-0.48,f=-0.54) USER MOD Set 2.2: A 40 LYS NZ :NH3+ -138:sc= -0.0951 (180deg=0) USER MOD Set 3.1: A 15 CYS SG : rot 150:sc= -2.67 USER MOD Set 3.2: A 20 CYS SG : rot -130:sc= -0.728 USER MOD Set 3.3: A 38 CYS SG : rot -148:sc= -2.34 USER MOD Set 3.4: A 41 HIS : no HE2:sc= -3.66! C(o=-9.4!,f=-8.5!) USER MOD Single : A 12 THR OG1 : rot 37:sc= 0.186 USER MOD Single : A 13 ASN : amide:sc= -0.982 K(o=-0.98,f=-0.29) 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 -139:sc= -1.95 (180deg=-3.53!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -178:sc= -0.508 USER MOD Single : A 34 SER OG : rot -55:sc= 0.0212 USER MOD Single : A 36 ASN : amide:sc= -4.83! C(o=-4.8!,f=-8.5!) USER MOD Single : A 43 HIS : no HD1:sc= -3.03! C(o=-3!,f=-4.7!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.409 -3.657 -5.318 1.00 0.00 N ATOM 152 CA THR A 12 -8.614 -2.521 -4.869 1.00 0.00 C ATOM 153 C THR A 12 -7.123 -2.825 -4.958 1.00 0.00 C ATOM 154 O THR A 12 -6.660 -3.858 -4.476 1.00 0.00 O ATOM 155 CB THR A 12 -8.961 -2.129 -3.420 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.649 -3.209 -2.533 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.434 -1.773 -3.294 1.00 0.00 C ATOM 0 HA THR A 12 -8.853 -1.687 -5.530 1.00 0.00 H new ATOM 0 HB THR A 12 -8.368 -1.255 -3.151 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.834 -3.659 -2.839 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.655 -1.500 -2.262 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.662 -0.932 -3.949 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.042 -2.632 -3.580 1.00 0.00 H new ATOM 165 N ASN A 13 -6.374 -1.917 -5.577 1.00 0.00 N ATOM 166 CA ASN A 13 -4.934 -2.089 -5.729 1.00 0.00 C ATOM 167 C ASN A 13 -4.236 -2.051 -4.373 1.00 0.00 C ATOM 168 O ASN A 13 -4.824 -1.645 -3.370 1.00 0.00 O ATOM 169 CB ASN A 13 -4.363 -1.001 -6.640 1.00 0.00 C ATOM 170 CG ASN A 13 -5.246 -0.732 -7.843 1.00 0.00 C ATOM 171 OD1 ASN A 13 -5.325 -1.547 -8.763 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.915 0.415 -7.842 1.00 0.00 N ATOM 0 H ASN A 13 -6.741 -1.055 -5.981 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.755 -3.064 -6.183 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.241 -0.080 -6.069 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.371 -1.299 -6.980 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.525 0.650 -8.625 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.819 1.061 -7.058 1.00 0.00 H new ATOM 179 N LYS A 14 -2.977 -2.475 -4.349 1.00 0.00 N ATOM 180 CA LYS A 14 -2.196 -2.488 -3.118 1.00 0.00 C ATOM 181 C LYS A 14 -0.909 -1.687 -3.282 1.00 0.00 C ATOM 182 O LYS A 14 -0.424 -1.492 -4.397 1.00 0.00 O ATOM 183 CB LYS A 14 -1.866 -3.927 -2.714 1.00 0.00 C ATOM 184 CG LYS A 14 -1.620 -4.099 -1.226 1.00 0.00 C ATOM 185 CD LYS A 14 -0.736 -5.303 -0.942 1.00 0.00 C ATOM 186 CE LYS A 14 0.735 -4.974 -1.143 1.00 0.00 C ATOM 187 NZ LYS A 14 1.611 -6.139 -0.835 1.00 0.00 N ATOM 0 H LYS A 14 -2.475 -2.815 -5.170 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.794 -2.025 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.687 -4.578 -3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.982 -4.255 -3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.150 -3.200 -0.828 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.573 -4.216 -0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.898 -5.641 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.019 -6.126 -1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.899 -4.659 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.010 -4.134 -0.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.606 -5.874 -0.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.473 -6.424 0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.366 -6.933 -1.461 1.00 0.00 H new ATOM 201 N CYS A 15 -0.358 -1.226 -2.164 1.00 0.00 N ATOM 202 CA CYS A 15 0.875 -0.447 -2.183 1.00 0.00 C ATOM 203 C CYS A 15 2.094 -1.355 -2.053 1.00 0.00 C ATOM 204 O CYS A 15 2.087 -2.314 -1.282 1.00 0.00 O ATOM 205 CB CYS A 15 0.869 0.582 -1.051 1.00 0.00 C ATOM 206 SG CYS A 15 2.441 1.483 -0.858 1.00 0.00 S ATOM 0 H CYS A 15 -0.746 -1.378 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 15 0.932 0.074 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.070 1.301 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.636 0.075 -0.115 1.00 0.00 H new ATOM 0 HG CYS A 15 2.204 2.674 -0.395 1.00 0.00 H new ATOM 211 N GLU A 16 3.139 -1.045 -2.814 1.00 0.00 N ATOM 212 CA GLU A 16 4.366 -1.833 -2.785 1.00 0.00 C ATOM 213 C GLU A 16 5.392 -1.209 -1.843 1.00 0.00 C ATOM 214 O GLU A 16 6.598 -1.308 -2.068 1.00 0.00 O ATOM 215 CB GLU A 16 4.955 -1.953 -4.192 1.00 0.00 C ATOM 216 CG GLU A 16 4.004 -2.576 -5.199 1.00 0.00 C ATOM 217 CD GLU A 16 4.730 -3.252 -6.346 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.798 -3.850 -6.103 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.228 -3.183 -7.488 1.00 0.00 O ATOM 0 H GLU A 16 3.161 -0.254 -3.458 1.00 0.00 H new ATOM 0 HA GLU A 16 4.119 -2.829 -2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.243 -0.962 -4.542 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.865 -2.551 -4.146 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.372 -3.306 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.344 -1.804 -5.596 1.00 0.00 H new ATOM 226 N ARG A 17 4.903 -0.564 -0.788 1.00 0.00 N ATOM 227 CA ARG A 17 5.776 0.078 0.187 1.00 0.00 C ATOM 228 C ARG A 17 6.012 -0.833 1.388 1.00 0.00 C ATOM 229 O ARG A 17 5.143 -1.618 1.765 1.00 0.00 O ATOM 230 CB ARG A 17 5.170 1.404 0.650 1.00 0.00 C ATOM 231 CG ARG A 17 6.090 2.213 1.549 1.00 0.00 C ATOM 232 CD ARG A 17 7.033 3.089 0.739 1.00 0.00 C ATOM 233 NE ARG A 17 8.097 2.312 0.109 1.00 0.00 N ATOM 234 CZ ARG A 17 9.191 1.912 0.748 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.363 2.213 2.028 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.115 1.208 0.107 1.00 0.00 N ATOM 0 H ARG A 17 3.907 -0.473 -0.587 1.00 0.00 H new ATOM 0 HA ARG A 17 6.735 0.273 -0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.913 2.001 -0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.240 1.203 1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.493 2.837 2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.670 1.539 2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.467 3.618 -0.028 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.473 3.846 1.389 1.00 0.00 H new ATOM 0 HE ARG A 17 7.995 2.063 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.654 2.753 2.525 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.204 1.904 2.516 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.986 0.973 -0.877 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.955 0.901 0.598 1.00 0.00 H new ATOM 250 N ALA A 18 7.195 -0.722 1.984 1.00 0.00 N ATOM 251 CA ALA A 18 7.545 -1.534 3.143 1.00 0.00 C ATOM 252 C ALA A 18 6.730 -1.125 4.366 1.00 0.00 C ATOM 253 O ALA A 18 6.637 0.056 4.696 1.00 0.00 O ATOM 254 CB ALA A 18 9.033 -1.420 3.437 1.00 0.00 C ATOM 0 H ALA A 18 7.927 -0.078 1.683 1.00 0.00 H new ATOM 0 HA ALA A 18 7.310 -2.573 2.912 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.280 -2.031 4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.602 -1.767 2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.285 -0.380 3.643 1.00 0.00 H new ATOM 260 N GLY A 19 6.140 -2.111 5.035 1.00 0.00 N ATOM 261 CA GLY A 19 5.339 -1.834 6.213 1.00 0.00 C ATOM 262 C GLY A 19 4.145 -0.952 5.908 1.00 0.00 C ATOM 263 O GLY A 19 3.764 -0.107 6.718 1.00 0.00 O ATOM 0 H GLY A 19 6.203 -3.097 4.782 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.992 -2.774 6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.961 -1.350 6.966 1.00 0.00 H new ATOM 267 N CYS A 20 3.551 -1.148 4.735 1.00 0.00 N ATOM 268 CA CYS A 20 2.394 -0.363 4.323 1.00 0.00 C ATOM 269 C CYS A 20 1.294 -1.265 3.770 1.00 0.00 C ATOM 270 O CYS A 20 1.559 -2.174 2.982 1.00 0.00 O ATOM 271 CB CYS A 20 2.800 0.668 3.268 1.00 0.00 C ATOM 272 SG CYS A 20 1.578 1.995 3.016 1.00 0.00 S ATOM 0 H CYS A 20 3.852 -1.844 4.053 1.00 0.00 H new ATOM 0 HA CYS A 20 2.008 0.157 5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.751 1.115 3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.965 0.156 2.320 1.00 0.00 H new ATOM 0 HG CYS A 20 1.333 2.124 1.746 1.00 0.00 H new ATOM 277 N ARG A 21 0.059 -1.008 4.189 1.00 0.00 N ATOM 278 CA ARG A 21 -1.081 -1.797 3.737 1.00 0.00 C ATOM 279 C ARG A 21 -2.178 -0.896 3.178 1.00 0.00 C ATOM 280 O ARG A 21 -3.365 -1.173 3.343 1.00 0.00 O ATOM 281 CB ARG A 21 -1.634 -2.638 4.889 1.00 0.00 C ATOM 282 CG ARG A 21 -0.610 -3.578 5.503 1.00 0.00 C ATOM 283 CD ARG A 21 -0.591 -4.923 4.793 1.00 0.00 C ATOM 284 NE ARG A 21 0.578 -5.718 5.159 1.00 0.00 N ATOM 285 CZ ARG A 21 0.606 -7.046 5.114 1.00 0.00 C ATOM 286 NH1 ARG A 21 -0.464 -7.722 4.721 1.00 0.00 N ATOM 287 NH2 ARG A 21 1.708 -7.699 5.462 1.00 0.00 N ATOM 0 H ARG A 21 -0.178 -0.260 4.841 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.740 -2.461 2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.014 -1.972 5.664 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.480 -3.222 4.528 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.380 -3.124 5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.837 -3.726 6.559 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.497 -5.476 5.040 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.598 -4.764 3.715 1.00 0.00 H new ATOM 0 HE ARG A 21 1.418 -5.228 5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.312 -7.223 4.452 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.439 -8.741 4.687 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.534 -7.182 5.764 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.729 -8.718 5.427 1.00 0.00 H new ATOM 301 N GLN A 22 -1.771 0.184 2.518 1.00 0.00 N ATOM 302 CA GLN A 22 -2.720 1.126 1.936 1.00 0.00 C ATOM 303 C GLN A 22 -3.507 0.476 0.803 1.00 0.00 C ATOM 304 O GLN A 22 -2.995 -0.395 0.099 1.00 0.00 O ATOM 305 CB GLN A 22 -1.989 2.366 1.420 1.00 0.00 C ATOM 306 CG GLN A 22 -1.916 3.496 2.434 1.00 0.00 C ATOM 307 CD GLN A 22 -3.211 3.675 3.202 1.00 0.00 C ATOM 308 OE1 GLN A 22 -3.239 3.566 4.428 1.00 0.00 O ATOM 309 NE2 GLN A 22 -4.292 3.951 2.483 1.00 0.00 N ATOM 0 H GLN A 22 -0.791 0.428 2.373 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.421 1.425 2.715 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.977 2.085 1.128 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.492 2.726 0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.106 3.297 3.136 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.671 4.425 1.920 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.223 4.032 1.469 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.192 4.082 2.945 1.00 0.00 H new ATOM 318 N ARG A 23 -4.753 0.906 0.632 1.00 0.00 N ATOM 319 CA ARG A 23 -5.610 0.364 -0.416 1.00 0.00 C ATOM 320 C ARG A 23 -6.252 1.486 -1.227 1.00 0.00 C ATOM 321 O ARG A 23 -7.263 2.058 -0.821 1.00 0.00 O ATOM 322 CB ARG A 23 -6.696 -0.524 0.193 1.00 0.00 C ATOM 323 CG ARG A 23 -6.180 -1.865 0.688 1.00 0.00 C ATOM 324 CD ARG A 23 -7.289 -2.904 0.743 1.00 0.00 C ATOM 325 NE ARG A 23 -8.200 -2.673 1.860 1.00 0.00 N ATOM 326 CZ ARG A 23 -8.956 -3.623 2.400 1.00 0.00 C ATOM 327 NH1 ARG A 23 -8.909 -4.861 1.928 1.00 0.00 N ATOM 328 NH2 ARG A 23 -9.761 -3.335 3.415 1.00 0.00 N ATOM 0 H ARG A 23 -5.191 1.627 1.205 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.991 -0.236 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.163 0.005 1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.473 -0.696 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.385 -2.215 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.744 -1.744 1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.850 -2.886 -0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.851 -3.898 0.832 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.259 -1.731 2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.291 -5.086 1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.491 -5.588 2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.800 -2.384 3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.341 -4.065 3.829 1.00 0.00 H new ATOM 342 N GLU A 24 -5.656 1.795 -2.375 1.00 0.00 N ATOM 343 CA GLU A 24 -6.169 2.850 -3.241 1.00 0.00 C ATOM 344 C GLU A 24 -7.078 2.271 -4.322 1.00 0.00 C ATOM 345 O GLU A 24 -6.729 1.293 -4.983 1.00 0.00 O ATOM 346 CB GLU A 24 -5.013 3.616 -3.888 1.00 0.00 C ATOM 347 CG GLU A 24 -4.182 4.414 -2.897 1.00 0.00 C ATOM 348 CD GLU A 24 -3.792 3.603 -1.676 1.00 0.00 C ATOM 349 OE1 GLU A 24 -2.871 2.768 -1.790 1.00 0.00 O ATOM 350 OE2 GLU A 24 -4.408 3.803 -0.609 1.00 0.00 O ATOM 0 H GLU A 24 -4.819 1.330 -2.726 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.753 3.537 -2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.365 2.909 -4.407 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.414 4.294 -4.642 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.280 4.775 -3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.745 5.292 -2.581 1.00 0.00 H new ATOM 357 N MET A 25 -8.244 2.883 -4.496 1.00 0.00 N ATOM 358 CA MET A 25 -9.203 2.430 -5.496 1.00 0.00 C ATOM 359 C MET A 25 -8.613 2.531 -6.900 1.00 0.00 C ATOM 360 O MET A 25 -8.833 1.658 -7.739 1.00 0.00 O ATOM 361 CB MET A 25 -10.490 3.254 -5.411 1.00 0.00 C ATOM 362 CG MET A 25 -11.677 2.600 -6.100 1.00 0.00 C ATOM 363 SD MET A 25 -13.077 3.720 -6.282 1.00 0.00 S ATOM 364 CE MET A 25 -14.026 3.319 -4.817 1.00 0.00 C ATOM 0 H MET A 25 -8.548 3.694 -3.957 1.00 0.00 H new ATOM 0 HA MET A 25 -9.435 1.385 -5.292 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.736 3.421 -4.362 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.315 4.233 -5.858 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.371 2.245 -7.084 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.988 1.726 -5.528 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.927 3.932 -4.788 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.305 2.266 -4.841 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.425 3.515 -3.929 1.00 0.00 H new ATOM 374 N MET A 26 -7.864 3.600 -7.146 1.00 0.00 N ATOM 375 CA MET A 26 -7.243 3.814 -8.448 1.00 0.00 C ATOM 376 C MET A 26 -5.799 3.320 -8.448 1.00 0.00 C ATOM 377 O MET A 26 -5.129 3.329 -7.416 1.00 0.00 O ATOM 378 CB MET A 26 -7.287 5.297 -8.822 1.00 0.00 C ATOM 379 CG MET A 26 -6.315 6.153 -8.027 1.00 0.00 C ATOM 380 SD MET A 26 -6.700 7.912 -8.122 1.00 0.00 S ATOM 381 CE MET A 26 -5.632 8.562 -6.840 1.00 0.00 C ATOM 0 H MET A 26 -7.672 4.331 -6.462 1.00 0.00 H new ATOM 0 HA MET A 26 -7.804 3.244 -9.189 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.066 5.402 -9.884 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.299 5.672 -8.668 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.329 5.838 -6.984 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.303 5.986 -8.397 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.165 9.327 -6.275 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.337 7.755 -6.169 1.00 0.00 H new ATOM 0 HE3 MET A 26 -4.743 9.000 -7.294 1.00 0.00 H new ATOM 391 N LYS A 27 -5.326 2.890 -9.613 1.00 0.00 N ATOM 392 CA LYS A 27 -3.962 2.394 -9.749 1.00 0.00 C ATOM 393 C LYS A 27 -2.966 3.548 -9.808 1.00 0.00 C ATOM 394 O LYS A 27 -3.122 4.476 -10.602 1.00 0.00 O ATOM 395 CB LYS A 27 -3.834 1.531 -11.006 1.00 0.00 C ATOM 396 CG LYS A 27 -2.396 1.279 -11.427 1.00 0.00 C ATOM 397 CD LYS A 27 -2.318 0.728 -12.841 1.00 0.00 C ATOM 398 CE LYS A 27 -1.029 1.147 -13.532 1.00 0.00 C ATOM 399 NZ LYS A 27 -0.609 0.162 -14.567 1.00 0.00 N ATOM 0 H LYS A 27 -5.868 2.875 -10.477 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.735 1.786 -8.873 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.326 0.574 -10.831 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.364 2.017 -11.825 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.830 2.208 -11.366 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.931 0.576 -10.735 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.380 -0.360 -12.813 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.173 1.081 -13.418 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.166 2.124 -13.995 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.238 1.254 -12.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.273 0.484 -15.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.453 -0.765 -14.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.353 0.078 -15.289 1.00 0.00 H new ATOM 413 N LEU A 28 -1.942 3.483 -8.964 1.00 0.00 N ATOM 414 CA LEU A 28 -0.919 4.522 -8.921 1.00 0.00 C ATOM 415 C LEU A 28 0.477 3.917 -9.031 1.00 0.00 C ATOM 416 O LEU A 28 0.966 3.282 -8.097 1.00 0.00 O ATOM 417 CB LEU A 28 -1.037 5.329 -7.627 1.00 0.00 C ATOM 418 CG LEU A 28 -2.341 6.105 -7.436 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.644 6.285 -5.957 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.264 7.455 -8.134 1.00 0.00 C ATOM 0 H LEU A 28 -1.798 2.722 -8.300 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.075 5.186 -9.771 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.917 4.647 -6.785 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.208 6.035 -7.586 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.152 5.531 -7.884 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.575 6.839 -5.841 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.742 5.308 -5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.832 6.837 -5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.200 7.994 -7.988 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.442 8.035 -7.715 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.095 7.304 -9.200 1.00 0.00 H new ATOM 432 N THR A 29 1.115 4.120 -10.180 1.00 0.00 N ATOM 433 CA THR A 29 2.455 3.597 -10.412 1.00 0.00 C ATOM 434 C THR A 29 3.472 4.725 -10.543 1.00 0.00 C ATOM 435 O THR A 29 3.220 5.726 -11.214 1.00 0.00 O ATOM 436 CB THR A 29 2.506 2.726 -11.682 1.00 0.00 C ATOM 437 OG1 THR A 29 1.689 1.562 -11.510 1.00 0.00 O ATOM 438 CG2 THR A 29 3.934 2.308 -11.995 1.00 0.00 C ATOM 0 H THR A 29 0.725 4.643 -10.964 1.00 0.00 H new ATOM 0 HA THR A 29 2.708 2.983 -9.548 1.00 0.00 H new ATOM 0 HB THR A 29 2.127 3.316 -12.516 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.750 0.998 -12.309 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.944 1.694 -12.896 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.546 3.196 -12.154 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.336 1.734 -11.160 1.00 0.00 H new ATOM 446 N CYS A 30 4.622 4.557 -9.898 1.00 0.00 N ATOM 447 CA CYS A 30 5.677 5.561 -9.942 1.00 0.00 C ATOM 448 C CYS A 30 6.104 5.839 -11.381 1.00 0.00 C ATOM 449 O CYS A 30 5.706 5.130 -12.304 1.00 0.00 O ATOM 450 CB CYS A 30 6.883 5.100 -9.122 1.00 0.00 C ATOM 451 SG CYS A 30 8.002 6.448 -8.621 1.00 0.00 S ATOM 0 H CYS A 30 4.846 3.734 -9.339 1.00 0.00 H new ATOM 0 HA CYS A 30 5.285 6.483 -9.513 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.527 4.587 -8.229 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.447 4.371 -9.704 1.00 0.00 H new ATOM 0 HG CYS A 30 8.783 6.032 -7.669 1.00 0.00 H new ATOM 456 N GLU A 31 6.915 6.876 -11.562 1.00 0.00 N ATOM 457 CA GLU A 31 7.395 7.248 -12.888 1.00 0.00 C ATOM 458 C GLU A 31 8.851 6.833 -13.076 1.00 0.00 C ATOM 459 O GLU A 31 9.299 6.590 -14.197 1.00 0.00 O ATOM 460 CB GLU A 31 7.251 8.756 -13.102 1.00 0.00 C ATOM 461 CG GLU A 31 8.080 9.288 -14.259 1.00 0.00 C ATOM 462 CD GLU A 31 7.374 9.152 -15.594 1.00 0.00 C ATOM 463 OE1 GLU A 31 6.872 8.047 -15.889 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.324 10.149 -16.344 1.00 0.00 O ATOM 0 H GLU A 31 7.253 7.473 -10.808 1.00 0.00 H new ATOM 0 HA GLU A 31 6.788 6.724 -13.626 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.202 8.991 -13.280 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.543 9.274 -12.188 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.314 10.338 -14.081 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.029 8.752 -14.298 1.00 0.00 H new ATOM 471 N ARG A 32 9.585 6.754 -11.971 1.00 0.00 N ATOM 472 CA ARG A 32 10.991 6.371 -12.013 1.00 0.00 C ATOM 473 C ARG A 32 11.144 4.856 -11.917 1.00 0.00 C ATOM 474 O ARG A 32 11.739 4.224 -12.791 1.00 0.00 O ATOM 475 CB ARG A 32 11.761 7.045 -10.876 1.00 0.00 C ATOM 476 CG ARG A 32 11.604 8.557 -10.848 1.00 0.00 C ATOM 477 CD ARG A 32 11.816 9.113 -9.448 1.00 0.00 C ATOM 478 NE ARG A 32 12.386 10.457 -9.473 1.00 0.00 N ATOM 479 CZ ARG A 32 13.657 10.710 -9.764 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.486 9.716 -10.053 1.00 0.00 N ATOM 481 NH2 ARG A 32 14.102 11.960 -9.766 1.00 0.00 N ATOM 0 H ARG A 32 9.229 6.950 -11.035 1.00 0.00 H new ATOM 0 HA ARG A 32 11.403 6.702 -12.966 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.421 6.635 -9.925 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.819 6.799 -10.969 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.320 9.011 -11.533 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.609 8.827 -11.201 1.00 0.00 H new ATOM 0 HD2 ARG A 32 10.864 9.133 -8.918 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.477 8.449 -8.891 1.00 0.00 H new ATOM 0 HE ARG A 32 11.775 11.244 -9.255 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.148 8.754 -10.052 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.461 9.914 -10.276 1.00 0.00 H new ATOM 0 HH21 ARG A 32 13.468 12.727 -9.544 1.00 0.00 H new ATOM 0 HH22 ARG A 32 15.078 12.153 -9.990 1.00 0.00 H new ATOM 495 N CYS A 33 10.605 4.279 -10.848 1.00 0.00 N ATOM 496 CA CYS A 33 10.682 2.838 -10.636 1.00 0.00 C ATOM 497 C CYS A 33 9.536 2.122 -11.345 1.00 0.00 C ATOM 498 O CYS A 33 9.649 0.949 -11.702 1.00 0.00 O ATOM 499 CB CYS A 33 10.649 2.520 -9.140 1.00 0.00 C ATOM 500 SG CYS A 33 9.247 3.271 -8.251 1.00 0.00 S ATOM 0 H CYS A 33 10.110 4.787 -10.115 1.00 0.00 H new ATOM 0 HA CYS A 33 11.623 2.483 -11.056 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.610 1.438 -9.010 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.579 2.863 -8.686 1.00 0.00 H new ATOM 0 HG CYS A 33 9.103 4.506 -8.631 1.00 0.00 H new ATOM 505 N SER A 34 8.433 2.836 -11.546 1.00 0.00 N ATOM 506 CA SER A 34 7.265 2.268 -12.209 1.00 0.00 C ATOM 507 C SER A 34 6.621 1.188 -11.345 1.00 0.00 C ATOM 508 O SER A 34 6.205 0.143 -11.845 1.00 0.00 O ATOM 509 CB SER A 34 7.657 1.684 -13.567 1.00 0.00 C ATOM 510 OG SER A 34 6.527 1.554 -14.412 1.00 0.00 O ATOM 0 H SER A 34 8.324 3.809 -11.259 1.00 0.00 H new ATOM 0 HA SER A 34 6.540 3.067 -12.361 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.398 2.326 -14.042 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.124 0.709 -13.426 1.00 0.00 H new ATOM 0 HG SER A 34 5.840 1.020 -13.960 1.00 0.00 H new ATOM 516 N ARG A 35 6.542 1.449 -10.044 1.00 0.00 N ATOM 517 CA ARG A 35 5.951 0.500 -9.109 1.00 0.00 C ATOM 518 C ARG A 35 4.679 1.070 -8.488 1.00 0.00 C ATOM 519 O ARG A 35 4.535 2.284 -8.346 1.00 0.00 O ATOM 520 CB ARG A 35 6.952 0.144 -8.009 1.00 0.00 C ATOM 521 CG ARG A 35 8.054 -0.796 -8.470 1.00 0.00 C ATOM 522 CD ARG A 35 8.656 -1.565 -7.304 1.00 0.00 C ATOM 523 NE ARG A 35 9.394 -2.744 -7.748 1.00 0.00 N ATOM 524 CZ ARG A 35 9.584 -3.820 -6.992 1.00 0.00 C ATOM 525 NH1 ARG A 35 9.093 -3.865 -5.762 1.00 0.00 N ATOM 526 NH2 ARG A 35 10.267 -4.853 -7.467 1.00 0.00 N ATOM 0 H ARG A 35 6.880 2.310 -9.614 1.00 0.00 H new ATOM 0 HA ARG A 35 5.693 -0.403 -9.662 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.403 1.061 -7.629 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.417 -0.316 -7.178 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.653 -1.498 -9.201 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.835 -0.224 -8.972 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.323 -0.910 -6.744 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.862 -1.870 -6.622 1.00 0.00 H new ATOM 0 HE ARG A 35 9.785 -2.741 -8.690 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.568 -3.072 -5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.240 -4.692 -5.184 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.647 -4.822 -8.413 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.413 -5.679 -6.886 1.00 0.00 H new ATOM 540 N ASN A 36 3.758 0.185 -8.120 1.00 0.00 N ATOM 541 CA ASN A 36 2.497 0.600 -7.515 1.00 0.00 C ATOM 542 C ASN A 36 2.718 1.115 -6.096 1.00 0.00 C ATOM 543 O ASN A 36 3.555 0.593 -5.358 1.00 0.00 O ATOM 544 CB ASN A 36 1.507 -0.567 -7.498 1.00 0.00 C ATOM 545 CG ASN A 36 0.146 -0.162 -6.966 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.108 1.015 -6.710 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.737 -1.139 -6.797 1.00 0.00 N ATOM 0 H ASN A 36 3.861 -0.824 -8.230 1.00 0.00 H new ATOM 0 HA ASN A 36 2.083 1.410 -8.116 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.397 -0.961 -8.508 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.909 -1.372 -6.884 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.670 -0.928 -6.442 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.483 -2.101 -7.022 1.00 0.00 H new ATOM 554 N PHE A 37 1.962 2.141 -5.720 1.00 0.00 N ATOM 555 CA PHE A 37 2.075 2.727 -4.389 1.00 0.00 C ATOM 556 C PHE A 37 0.818 3.515 -4.034 1.00 0.00 C ATOM 557 O PHE A 37 -0.010 3.808 -4.897 1.00 0.00 O ATOM 558 CB PHE A 37 3.301 3.638 -4.313 1.00 0.00 C ATOM 559 CG PHE A 37 4.581 2.956 -4.704 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.143 1.989 -3.886 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.221 3.282 -5.888 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.321 1.360 -4.243 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.399 2.656 -6.251 1.00 0.00 C ATOM 564 CZ PHE A 37 6.949 1.693 -5.427 1.00 0.00 C ATOM 0 H PHE A 37 1.264 2.584 -6.318 1.00 0.00 H new ATOM 0 HA PHE A 37 2.189 1.916 -3.670 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.144 4.499 -4.963 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.398 4.019 -3.296 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.655 1.724 -2.960 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.795 4.034 -6.535 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.750 0.609 -3.596 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.888 2.919 -7.177 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.869 1.201 -5.708 1.00 0.00 H new ATOM 574 N CYS A 38 0.681 3.855 -2.756 1.00 0.00 N ATOM 575 CA CYS A 38 -0.474 4.608 -2.284 1.00 0.00 C ATOM 576 C CYS A 38 -0.207 6.109 -2.345 1.00 0.00 C ATOM 577 O CYS A 38 0.939 6.550 -2.255 1.00 0.00 O ATOM 578 CB CYS A 38 -0.825 4.199 -0.852 1.00 0.00 C ATOM 579 SG CYS A 38 0.411 4.699 0.388 1.00 0.00 S ATOM 0 H CYS A 38 1.357 3.620 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.316 4.380 -2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.788 4.636 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.945 3.116 -0.814 1.00 0.00 H new ATOM 0 HG CYS A 38 0.440 3.824 1.349 1.00 0.00 H new ATOM 584 N ILE A 39 -1.272 6.888 -2.498 1.00 0.00 N ATOM 585 CA ILE A 39 -1.153 8.339 -2.570 1.00 0.00 C ATOM 586 C ILE A 39 -0.107 8.854 -1.587 1.00 0.00 C ATOM 587 O ILE A 39 0.653 9.772 -1.895 1.00 0.00 O ATOM 588 CB ILE A 39 -2.498 9.030 -2.278 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.489 8.765 -3.414 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.295 10.525 -2.084 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.896 9.228 -3.108 1.00 0.00 C ATOM 0 H ILE A 39 -2.227 6.539 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.843 8.580 -3.587 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.909 8.617 -1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.138 9.267 -4.316 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.505 7.697 -3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.255 10.999 -1.879 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.620 10.695 -1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.865 10.954 -2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.544 9.008 -3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.266 8.708 -2.225 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.893 10.302 -2.922 1.00 0.00 H new ATOM 603 N LYS A 40 -0.072 8.255 -0.401 1.00 0.00 N ATOM 604 CA LYS A 40 0.883 8.649 0.628 1.00 0.00 C ATOM 605 C LYS A 40 2.312 8.342 0.191 1.00 0.00 C ATOM 606 O LYS A 40 3.231 9.121 0.445 1.00 0.00 O ATOM 607 CB LYS A 40 0.574 7.929 1.943 1.00 0.00 C ATOM 608 CG LYS A 40 -0.393 8.685 2.838 1.00 0.00 C ATOM 609 CD LYS A 40 -1.837 8.409 2.457 1.00 0.00 C ATOM 610 CE LYS A 40 -2.229 6.971 2.763 1.00 0.00 C ATOM 611 NZ LYS A 40 -3.672 6.852 3.112 1.00 0.00 N ATOM 0 H LYS A 40 -0.695 7.494 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 40 0.792 9.724 0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.158 6.947 1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.505 7.765 2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.229 8.398 3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.195 9.755 2.767 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.494 9.089 2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.979 8.608 1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.011 6.343 1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.624 6.597 3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.782 6.201 3.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.045 7.788 3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.198 6.484 2.294 1.00 0.00 H new ATOM 625 N HIS A 41 2.492 7.201 -0.468 1.00 0.00 N ATOM 626 CA HIS A 41 3.809 6.792 -0.942 1.00 0.00 C ATOM 627 C HIS A 41 3.872 6.824 -2.466 1.00 0.00 C ATOM 628 O HIS A 41 4.708 6.158 -3.076 1.00 0.00 O ATOM 629 CB HIS A 41 4.144 5.389 -0.435 1.00 0.00 C ATOM 630 CG HIS A 41 4.161 5.280 1.059 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.682 4.181 1.739 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.606 6.141 2.004 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.829 4.371 3.038 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.388 5.553 3.225 1.00 0.00 N ATOM 0 H HIS A 41 1.743 6.544 -0.685 1.00 0.00 H new ATOM 0 HA HIS A 41 4.543 7.496 -0.551 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.415 4.684 -0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.119 5.094 -0.824 1.00 0.00 H new ATOM 0 HD1 HIS A 41 3.277 3.351 1.307 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.050 7.110 1.830 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.541 3.678 3.815 1.00 0.00 H new ATOM 642 N ARG A 42 2.981 7.601 -3.074 1.00 0.00 N ATOM 643 CA ARG A 42 2.935 7.717 -4.527 1.00 0.00 C ATOM 644 C ARG A 42 4.069 8.600 -5.038 1.00 0.00 C ATOM 645 O ARG A 42 4.579 8.398 -6.141 1.00 0.00 O ATOM 646 CB ARG A 42 1.588 8.291 -4.971 1.00 0.00 C ATOM 647 CG ARG A 42 1.645 9.016 -6.305 1.00 0.00 C ATOM 648 CD ARG A 42 1.780 8.042 -7.464 1.00 0.00 C ATOM 649 NE ARG A 42 2.483 8.634 -8.598 1.00 0.00 N ATOM 650 CZ ARG A 42 1.933 9.516 -9.425 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.679 9.907 -9.244 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.639 10.011 -10.435 1.00 0.00 N ATOM 0 H ARG A 42 2.282 8.159 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 42 3.055 6.720 -4.950 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.862 7.481 -5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.227 8.980 -4.208 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.743 9.614 -6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.488 9.707 -6.309 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.315 7.153 -7.130 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.789 7.717 -7.781 1.00 0.00 H new ATOM 0 HE ARG A 42 3.450 8.355 -8.765 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.134 9.530 -8.468 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.259 10.584 -9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.605 9.714 -10.576 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.216 10.688 -11.070 1.00 0.00 H new ATOM 666 N HIS A 43 4.459 9.581 -4.230 1.00 0.00 N ATOM 667 CA HIS A 43 5.534 10.495 -4.601 1.00 0.00 C ATOM 668 C HIS A 43 6.898 9.861 -4.348 1.00 0.00 C ATOM 669 O HIS A 43 7.109 9.156 -3.361 1.00 0.00 O ATOM 670 CB HIS A 43 5.413 11.802 -3.817 1.00 0.00 C ATOM 671 CG HIS A 43 5.910 12.999 -4.567 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.213 13.444 -4.496 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.270 13.844 -5.410 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.353 14.512 -5.261 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.189 14.775 -5.827 1.00 0.00 N ATOM 0 H HIS A 43 4.047 9.763 -3.315 1.00 0.00 H new ATOM 0 HA HIS A 43 5.445 10.709 -5.666 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.368 11.960 -3.549 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.971 11.710 -2.885 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.231 13.795 -5.700 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.264 15.074 -5.400 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.003 15.545 -6.470 1.00 0.00 H new ATOM 683 N PRO A 44 7.848 10.115 -5.261 1.00 0.00 N ATOM 684 CA PRO A 44 9.208 9.578 -5.159 1.00 0.00 C ATOM 685 C PRO A 44 9.997 10.212 -4.018 1.00 0.00 C ATOM 686 O PRO A 44 11.212 10.034 -3.916 1.00 0.00 O ATOM 687 CB PRO A 44 9.834 9.940 -6.508 1.00 0.00 C ATOM 688 CG PRO A 44 9.069 11.130 -6.974 1.00 0.00 C ATOM 689 CD PRO A 44 7.666 10.947 -6.463 1.00 0.00 C ATOM 0 HA PRO A 44 9.210 8.509 -4.946 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.895 10.167 -6.404 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.753 9.115 -7.216 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.507 12.051 -6.589 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.082 11.201 -8.062 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.197 11.902 -6.224 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.031 10.456 -7.200 1.00 0.00 H new ATOM 697 N LEU A 45 9.300 10.951 -3.162 1.00 0.00 N ATOM 698 CA LEU A 45 9.936 11.611 -2.027 1.00 0.00 C ATOM 699 C LEU A 45 9.513 10.962 -0.713 1.00 0.00 C ATOM 700 O LEU A 45 10.272 10.948 0.257 1.00 0.00 O ATOM 701 CB LEU A 45 9.580 13.098 -2.012 1.00 0.00 C ATOM 702 CG LEU A 45 10.282 13.967 -3.056 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.820 15.411 -2.948 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.793 13.875 -2.897 1.00 0.00 C ATOM 0 H LEU A 45 8.295 11.108 -3.232 1.00 0.00 H new ATOM 0 HA LEU A 45 11.015 11.503 -2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.503 13.195 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.809 13.496 -1.024 1.00 0.00 H new ATOM 0 HG LEU A 45 10.017 13.596 -4.046 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.331 16.014 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.744 15.462 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.054 15.794 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.277 14.500 -3.648 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.076 14.219 -1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.110 12.840 -3.027 1.00 0.00 H new ATOM 716 N ASP A 46 8.299 10.424 -0.688 1.00 0.00 N ATOM 717 CA ASP A 46 7.776 9.770 0.506 1.00 0.00 C ATOM 718 C ASP A 46 7.851 8.252 0.371 1.00 0.00 C ATOM 719 O ASP A 46 7.066 7.525 0.981 1.00 0.00 O ATOM 720 CB ASP A 46 6.330 10.202 0.758 1.00 0.00 C ATOM 721 CG ASP A 46 6.236 11.600 1.335 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.212 12.046 1.973 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.185 12.250 1.148 1.00 0.00 O ATOM 0 H ASP A 46 7.658 10.428 -1.481 1.00 0.00 H new ATOM 0 HA ASP A 46 8.390 10.072 1.355 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.773 10.160 -0.178 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.857 9.497 1.442 1.00 0.00 H new ATOM 728 N HIS A 47 8.799 7.781 -0.432 1.00 0.00 N ATOM 729 CA HIS A 47 8.976 6.349 -0.647 1.00 0.00 C ATOM 730 C HIS A 47 10.351 6.054 -1.239 1.00 0.00 C ATOM 731 O HIS A 47 10.792 6.723 -2.174 1.00 0.00 O ATOM 732 CB HIS A 47 7.884 5.812 -1.573 1.00 0.00 C ATOM 733 CG HIS A 47 8.255 5.855 -3.024 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.554 6.588 -3.958 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.261 5.252 -3.699 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.112 6.432 -5.145 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.150 5.626 -5.015 1.00 0.00 N ATOM 0 H HIS A 47 9.456 8.369 -0.944 1.00 0.00 H new ATOM 0 HA HIS A 47 8.901 5.850 0.319 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.657 4.783 -1.295 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.973 6.392 -1.422 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.733 7.161 -3.763 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.012 4.598 -3.280 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.776 6.886 -6.065 1.00 0.00 H new ATOM 745 N ASP A 48 11.025 5.052 -0.686 1.00 0.00 N ATOM 746 CA ASP A 48 12.350 4.668 -1.159 1.00 0.00 C ATOM 747 C ASP A 48 12.316 4.312 -2.642 1.00 0.00 C ATOM 748 O ASP A 48 12.083 3.160 -3.009 1.00 0.00 O ATOM 749 CB ASP A 48 12.882 3.485 -0.349 1.00 0.00 C ATOM 750 CG ASP A 48 13.314 3.887 1.048 1.00 0.00 C ATOM 751 OD1 ASP A 48 12.512 4.534 1.754 1.00 0.00 O ATOM 752 OD2 ASP A 48 14.453 3.553 1.435 1.00 0.00 O ATOM 0 H ASP A 48 10.676 4.491 0.091 1.00 0.00 H new ATOM 0 HA ASP A 48 13.017 5.519 -1.024 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.110 2.719 -0.281 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.727 3.040 -0.874 1.00 0.00 H new ATOM 757 N CYS A 49 12.549 5.307 -3.490 1.00 0.00 N ATOM 758 CA CYS A 49 12.543 5.100 -4.933 1.00 0.00 C ATOM 759 C CYS A 49 13.871 4.513 -5.404 1.00 0.00 C ATOM 760 O CYS A 49 14.933 5.094 -5.181 1.00 0.00 O ATOM 761 CB CYS A 49 12.272 6.420 -5.658 1.00 0.00 C ATOM 762 SG CYS A 49 11.811 6.225 -7.410 1.00 0.00 S ATOM 0 H CYS A 49 12.745 6.266 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 49 11.748 4.393 -5.170 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.472 6.949 -5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.162 7.046 -5.595 1.00 0.00 H new ATOM 0 HG CYS A 49 10.864 7.065 -7.706 1.00 0.00 H new ATOM 767 N SER A 50 13.802 3.356 -6.056 1.00 0.00 N ATOM 768 CA SER A 50 14.998 2.688 -6.554 1.00 0.00 C ATOM 769 C SER A 50 15.301 3.114 -7.988 1.00 0.00 C ATOM 770 O SER A 50 16.411 3.543 -8.298 1.00 0.00 O ATOM 771 CB SER A 50 14.824 1.169 -6.488 1.00 0.00 C ATOM 772 OG SER A 50 14.585 0.741 -5.159 1.00 0.00 O ATOM 0 H SER A 50 12.931 2.863 -6.251 1.00 0.00 H new ATOM 0 HA SER A 50 15.837 2.979 -5.922 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.993 0.867 -7.126 1.00 0.00 H new ATOM 0 HB3 SER A 50 15.718 0.680 -6.876 1.00 0.00 H new ATOM 0 HG SER A 50 14.476 -0.233 -5.144 1.00 0.00 H new ATOM 778 N GLY A 51 14.303 2.992 -8.858 1.00 0.00 N ATOM 779 CA GLY A 51 14.481 3.368 -10.249 1.00 0.00 C ATOM 780 C GLY A 51 14.753 2.174 -11.142 1.00 0.00 C ATOM 781 O GLY A 51 15.776 2.122 -11.823 1.00 0.00 O ATOM 0 H GLY A 51 13.375 2.640 -8.625 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.587 3.884 -10.600 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.308 4.073 -10.329 1.00 0.00 H new