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 13 ASN : amide:sc= -7.14! C(o=-9.6!,f=-9.4!) USER MOD Set 1.2: A 36 ASN : amide:sc= -2.45! C(o=-9.6!,f=-9.4!) USER MOD Set 2.1: A 30 CYS SG : rot 171:sc= 0.502 USER MOD Set 2.2: A 33 CYS SG : rot -47:sc= -0.765 USER MOD Set 2.3: A 47 HIS : no HE2:sc= -6.1! C(o=-7.8!,f=-8.5!) USER MOD Set 2.4: A 49 CYS SG : rot 50:sc= -1.45 USER MOD Set 3.1: A 27 LYS NZ :NH3+ -134:sc= 1.19 (180deg=0) USER MOD Set 3.2: A 29 THR OG1 : rot -140:sc= 0.787 USER MOD Set 4.1: A 15 CYS SG : rot 147:sc= -2.7 USER MOD Set 4.2: A 20 CYS SG : rot -137:sc= -3.72! USER MOD Set 4.3: A 22 GLN : amide:sc= -4.91! C(o=-16!,f=-13!) USER MOD Set 4.4: A 38 CYS SG : rot -160:sc= -0.655 USER MOD Set 4.5: A 41 HIS : no HD1:sc= -3.58 K(o=-16,f=-13!) USER MOD Single : A 12 THR OG1 : rot 27:sc= 0.294 USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0501) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -105:sc= 0 (180deg=-1.18) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -3.21! C(o=-3.2!,f=-5!) USER MOD Single : A 50 SER OG : rot -56:sc= 0.034 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.033 -1.843 -6.351 1.00 0.00 N ATOM 152 CA THR A 12 -8.056 -1.368 -5.380 1.00 0.00 C ATOM 153 C THR A 12 -6.679 -1.963 -5.650 1.00 0.00 C ATOM 154 O THR A 12 -6.531 -3.177 -5.775 1.00 0.00 O ATOM 155 CB THR A 12 -8.480 -1.715 -3.940 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.558 -3.136 -3.782 1.00 0.00 O ATOM 157 CG2 THR A 12 -9.825 -1.088 -3.606 1.00 0.00 C ATOM 0 HA THR A 12 -8.007 -0.284 -5.485 1.00 0.00 H new ATOM 0 HB THR A 12 -7.731 -1.314 -3.257 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.955 -3.570 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.103 -1.347 -2.584 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.754 -0.004 -3.699 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.582 -1.463 -4.295 1.00 0.00 H new ATOM 165 N ASN A 13 -5.673 -1.098 -5.738 1.00 0.00 N ATOM 166 CA ASN A 13 -4.306 -1.539 -5.993 1.00 0.00 C ATOM 167 C ASN A 13 -3.577 -1.835 -4.686 1.00 0.00 C ATOM 168 O ASN A 13 -4.055 -1.491 -3.604 1.00 0.00 O ATOM 169 CB ASN A 13 -3.545 -0.475 -6.786 1.00 0.00 C ATOM 170 CG ASN A 13 -3.625 0.895 -6.139 1.00 0.00 C ATOM 171 OD1 ASN A 13 -2.695 1.327 -5.458 1.00 0.00 O ATOM 172 ND2 ASN A 13 -4.739 1.585 -6.351 1.00 0.00 N ATOM 0 H ASN A 13 -5.779 -0.089 -5.637 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.350 -2.457 -6.579 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.500 -0.771 -6.876 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.949 -0.421 -7.797 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.850 2.513 -5.942 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.484 1.187 -6.923 1.00 0.00 H new ATOM 179 N LYS A 14 -2.417 -2.473 -4.793 1.00 0.00 N ATOM 180 CA LYS A 14 -1.619 -2.814 -3.621 1.00 0.00 C ATOM 181 C LYS A 14 -0.330 -2.000 -3.585 1.00 0.00 C ATOM 182 O LYS A 14 0.466 -2.037 -4.524 1.00 0.00 O ATOM 183 CB LYS A 14 -1.292 -4.309 -3.619 1.00 0.00 C ATOM 184 CG LYS A 14 -0.561 -4.769 -2.370 1.00 0.00 C ATOM 185 CD LYS A 14 0.945 -4.656 -2.531 1.00 0.00 C ATOM 186 CE LYS A 14 1.517 -5.852 -3.277 1.00 0.00 C ATOM 187 NZ LYS A 14 1.575 -7.067 -2.418 1.00 0.00 N ATOM 0 H LYS A 14 -2.008 -2.765 -5.681 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.203 -2.575 -2.732 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.218 -4.875 -3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.683 -4.540 -4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.883 -4.170 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.828 -5.803 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.187 -3.740 -3.070 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.412 -4.581 -1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.906 -6.058 -4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.518 -5.612 -3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.150 -7.796 -2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.003 -6.824 -1.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.613 -7.430 -2.265 1.00 0.00 H new ATOM 201 N CYS A 15 -0.130 -1.266 -2.496 1.00 0.00 N ATOM 202 CA CYS A 15 1.063 -0.443 -2.336 1.00 0.00 C ATOM 203 C CYS A 15 2.301 -1.313 -2.136 1.00 0.00 C ATOM 204 O CYS A 15 2.284 -2.262 -1.354 1.00 0.00 O ATOM 205 CB CYS A 15 0.898 0.508 -1.149 1.00 0.00 C ATOM 206 SG CYS A 15 2.386 1.487 -0.768 1.00 0.00 S ATOM 0 H CYS A 15 -0.779 -1.224 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 15 1.194 0.142 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.071 1.188 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.622 -0.072 -0.268 1.00 0.00 H new ATOM 0 HG CYS A 15 2.034 2.652 -0.312 1.00 0.00 H new ATOM 211 N GLU A 16 3.373 -0.981 -2.850 1.00 0.00 N ATOM 212 CA GLU A 16 4.619 -1.732 -2.750 1.00 0.00 C ATOM 213 C GLU A 16 5.556 -1.099 -1.726 1.00 0.00 C ATOM 214 O GLU A 16 6.778 -1.187 -1.849 1.00 0.00 O ATOM 215 CB GLU A 16 5.308 -1.802 -4.115 1.00 0.00 C ATOM 216 CG GLU A 16 4.503 -2.547 -5.166 1.00 0.00 C ATOM 217 CD GLU A 16 5.380 -3.205 -6.214 1.00 0.00 C ATOM 218 OE1 GLU A 16 6.043 -4.211 -5.886 1.00 0.00 O ATOM 219 OE2 GLU A 16 5.401 -2.714 -7.362 1.00 0.00 O ATOM 0 H GLU A 16 3.403 -0.198 -3.503 1.00 0.00 H new ATOM 0 HA GLU A 16 4.379 -2.743 -2.420 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.500 -0.789 -4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.277 -2.288 -3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.892 -3.307 -4.679 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.819 -1.853 -5.654 1.00 0.00 H new ATOM 226 N ARG A 17 4.975 -0.460 -0.716 1.00 0.00 N ATOM 227 CA ARG A 17 5.757 0.190 0.328 1.00 0.00 C ATOM 228 C ARG A 17 5.956 -0.743 1.518 1.00 0.00 C ATOM 229 O ARG A 17 5.098 -1.573 1.820 1.00 0.00 O ATOM 230 CB ARG A 17 5.067 1.477 0.785 1.00 0.00 C ATOM 231 CG ARG A 17 5.892 2.294 1.766 1.00 0.00 C ATOM 232 CD ARG A 17 6.807 3.272 1.045 1.00 0.00 C ATOM 233 NE ARG A 17 7.412 4.234 1.963 1.00 0.00 N ATOM 234 CZ ARG A 17 8.517 3.990 2.658 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.135 2.823 2.541 1.00 0.00 N ATOM 236 NH2 ARG A 17 9.007 4.916 3.473 1.00 0.00 N ATOM 0 H ARG A 17 3.965 -0.379 -0.599 1.00 0.00 H new ATOM 0 HA ARG A 17 6.735 0.437 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.844 2.090 -0.088 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.113 1.223 1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.227 2.841 2.435 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.489 1.625 2.386 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.593 2.720 0.529 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.239 3.806 0.283 1.00 0.00 H new ATOM 0 HE ARG A 17 6.961 5.142 2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.762 2.109 1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.984 2.639 3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.535 5.815 3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.856 4.728 4.007 1.00 0.00 H new ATOM 250 N ALA A 18 7.094 -0.602 2.191 1.00 0.00 N ATOM 251 CA ALA A 18 7.405 -1.431 3.348 1.00 0.00 C ATOM 252 C ALA A 18 6.432 -1.166 4.491 1.00 0.00 C ATOM 253 O ALA A 18 6.138 -0.016 4.816 1.00 0.00 O ATOM 254 CB ALA A 18 8.836 -1.186 3.804 1.00 0.00 C ATOM 0 H ALA A 18 7.815 0.079 1.954 1.00 0.00 H new ATOM 0 HA ALA A 18 7.303 -2.475 3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.054 -1.812 4.669 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.523 -1.433 2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.957 -0.137 4.075 1.00 0.00 H new ATOM 260 N GLY A 19 5.933 -2.238 5.099 1.00 0.00 N ATOM 261 CA GLY A 19 4.996 -2.099 6.199 1.00 0.00 C ATOM 262 C GLY A 19 3.837 -1.183 5.861 1.00 0.00 C ATOM 263 O GLY A 19 3.438 -0.348 6.674 1.00 0.00 O ATOM 0 H GLY A 19 6.161 -3.200 4.849 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.611 -3.082 6.471 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.520 -1.710 7.072 1.00 0.00 H new ATOM 267 N CYS A 20 3.295 -1.336 4.658 1.00 0.00 N ATOM 268 CA CYS A 20 2.176 -0.515 4.212 1.00 0.00 C ATOM 269 C CYS A 20 1.091 -1.375 3.571 1.00 0.00 C ATOM 270 O CYS A 20 1.353 -2.120 2.627 1.00 0.00 O ATOM 271 CB CYS A 20 2.657 0.544 3.218 1.00 0.00 C ATOM 272 SG CYS A 20 1.497 1.930 2.987 1.00 0.00 S ATOM 0 H CYS A 20 3.613 -2.022 3.973 1.00 0.00 H new ATOM 0 HA CYS A 20 1.752 -0.018 5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.614 0.939 3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.834 0.068 2.254 1.00 0.00 H new ATOM 0 HG CYS A 20 1.418 2.224 1.723 1.00 0.00 H new ATOM 277 N ARG A 21 -0.128 -1.265 4.090 1.00 0.00 N ATOM 278 CA ARG A 21 -1.252 -2.033 3.569 1.00 0.00 C ATOM 279 C ARG A 21 -2.356 -1.107 3.067 1.00 0.00 C ATOM 280 O ARG A 21 -3.542 -1.385 3.248 1.00 0.00 O ATOM 281 CB ARG A 21 -1.805 -2.964 4.650 1.00 0.00 C ATOM 282 CG ARG A 21 -0.859 -4.094 5.023 1.00 0.00 C ATOM 283 CD ARG A 21 0.225 -3.620 5.979 1.00 0.00 C ATOM 284 NE ARG A 21 0.953 -4.736 6.577 1.00 0.00 N ATOM 285 CZ ARG A 21 1.730 -4.617 7.647 1.00 0.00 C ATOM 286 NH1 ARG A 21 1.878 -3.437 8.235 1.00 0.00 N ATOM 287 NH2 ARG A 21 2.360 -5.679 8.133 1.00 0.00 N ATOM 0 H ARG A 21 -0.362 -0.652 4.871 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.894 -2.632 2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.028 -2.379 5.542 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.747 -3.389 4.304 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.423 -4.905 5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.399 -4.498 4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.924 -2.976 5.445 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.225 -3.017 6.767 1.00 0.00 H new ATOM 0 HE ARG A 21 0.859 -5.657 6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.394 -2.619 7.865 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.475 -3.348 9.057 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.248 -6.588 7.684 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.957 -5.586 8.955 1.00 0.00 H new ATOM 301 N GLN A 22 -1.958 -0.007 2.437 1.00 0.00 N ATOM 302 CA GLN A 22 -2.914 0.960 1.910 1.00 0.00 C ATOM 303 C GLN A 22 -3.455 0.509 0.557 1.00 0.00 C ATOM 304 O GLN A 22 -2.699 0.348 -0.402 1.00 0.00 O ATOM 305 CB GLN A 22 -2.260 2.336 1.778 1.00 0.00 C ATOM 306 CG GLN A 22 -2.171 3.096 3.091 1.00 0.00 C ATOM 307 CD GLN A 22 -1.786 2.206 4.256 1.00 0.00 C ATOM 308 OE1 GLN A 22 -2.517 1.283 4.615 1.00 0.00 O ATOM 309 NE2 GLN A 22 -0.632 2.478 4.853 1.00 0.00 N ATOM 0 H GLN A 22 -0.980 0.237 2.279 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.747 1.027 2.610 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.257 2.214 1.370 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.826 2.931 1.061 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.439 3.897 2.994 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.132 3.566 3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.057 3.253 4.522 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.320 1.912 5.642 1.00 0.00 H new ATOM 318 N ARG A 23 -4.766 0.306 0.487 1.00 0.00 N ATOM 319 CA ARG A 23 -5.407 -0.128 -0.748 1.00 0.00 C ATOM 320 C ARG A 23 -6.090 1.044 -1.448 1.00 0.00 C ATOM 321 O ARG A 23 -7.287 1.270 -1.274 1.00 0.00 O ATOM 322 CB ARG A 23 -6.430 -1.228 -0.458 1.00 0.00 C ATOM 323 CG ARG A 23 -5.810 -2.509 0.077 1.00 0.00 C ATOM 324 CD ARG A 23 -6.787 -3.673 0.004 1.00 0.00 C ATOM 325 NE ARG A 23 -7.742 -3.655 1.108 1.00 0.00 N ATOM 326 CZ ARG A 23 -8.943 -4.221 1.050 1.00 0.00 C ATOM 327 NH1 ARG A 23 -9.333 -4.845 -0.053 1.00 0.00 N ATOM 328 NH2 ARG A 23 -9.757 -4.163 2.097 1.00 0.00 N ATOM 0 H ARG A 23 -5.405 0.435 1.271 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.635 -0.524 -1.408 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.156 -0.856 0.265 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.978 -1.454 -1.373 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.914 -2.748 -0.496 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.497 -2.359 1.110 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.326 -3.635 -0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.234 -4.612 0.018 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.473 -3.182 1.971 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.711 -4.892 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.255 -5.279 -0.095 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.461 -3.684 2.947 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.679 -4.598 2.051 1.00 0.00 H new ATOM 342 N GLU A 24 -5.320 1.786 -2.237 1.00 0.00 N ATOM 343 CA GLU A 24 -5.851 2.935 -2.961 1.00 0.00 C ATOM 344 C GLU A 24 -6.974 2.512 -3.904 1.00 0.00 C ATOM 345 O GLU A 24 -6.905 1.458 -4.535 1.00 0.00 O ATOM 346 CB GLU A 24 -4.739 3.626 -3.753 1.00 0.00 C ATOM 347 CG GLU A 24 -4.050 4.742 -2.986 1.00 0.00 C ATOM 348 CD GLU A 24 -4.955 5.937 -2.757 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.756 6.257 -3.659 1.00 0.00 O ATOM 350 OE2 GLU A 24 -4.862 6.552 -1.674 1.00 0.00 O ATOM 0 H GLU A 24 -4.327 1.612 -2.391 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.257 3.636 -2.231 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.996 2.883 -4.044 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.159 4.034 -4.673 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.709 4.360 -2.024 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.164 5.062 -3.535 1.00 0.00 H new ATOM 357 N MET A 25 -8.008 3.343 -3.992 1.00 0.00 N ATOM 358 CA MET A 25 -9.146 3.056 -4.858 1.00 0.00 C ATOM 359 C MET A 25 -8.714 2.988 -6.319 1.00 0.00 C ATOM 360 O MET A 25 -9.186 2.141 -7.077 1.00 0.00 O ATOM 361 CB MET A 25 -10.229 4.122 -4.683 1.00 0.00 C ATOM 362 CG MET A 25 -10.884 4.104 -3.311 1.00 0.00 C ATOM 363 SD MET A 25 -9.949 5.036 -2.083 1.00 0.00 S ATOM 364 CE MET A 25 -10.034 3.927 -0.679 1.00 0.00 C ATOM 0 H MET A 25 -8.081 4.219 -3.475 1.00 0.00 H new ATOM 0 HA MET A 25 -9.552 2.086 -4.572 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.791 5.105 -4.854 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.996 3.978 -5.444 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.890 4.518 -3.387 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.989 3.072 -2.976 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.499 4.365 0.164 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.077 3.768 -0.404 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.578 2.972 -0.941 1.00 0.00 H new ATOM 374 N MET A 26 -7.816 3.887 -6.708 1.00 0.00 N ATOM 375 CA MET A 26 -7.321 3.928 -8.079 1.00 0.00 C ATOM 376 C MET A 26 -5.856 3.507 -8.141 1.00 0.00 C ATOM 377 O MET A 26 -5.052 3.894 -7.293 1.00 0.00 O ATOM 378 CB MET A 26 -7.484 5.333 -8.661 1.00 0.00 C ATOM 379 CG MET A 26 -6.481 6.337 -8.116 1.00 0.00 C ATOM 380 SD MET A 26 -6.941 8.044 -8.475 1.00 0.00 S ATOM 381 CE MET A 26 -6.070 8.910 -7.172 1.00 0.00 C ATOM 0 H MET A 26 -7.416 4.596 -6.094 1.00 0.00 H new ATOM 0 HA MET A 26 -7.908 3.226 -8.672 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.382 5.282 -9.745 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.493 5.689 -8.452 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.393 6.208 -7.037 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.499 6.132 -8.543 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.780 9.228 -6.408 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.330 8.246 -6.725 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.569 9.784 -7.588 1.00 0.00 H new ATOM 391 N LYS A 27 -5.515 2.711 -9.149 1.00 0.00 N ATOM 392 CA LYS A 27 -4.147 2.238 -9.323 1.00 0.00 C ATOM 393 C LYS A 27 -3.191 3.405 -9.543 1.00 0.00 C ATOM 394 O LYS A 27 -3.477 4.317 -10.322 1.00 0.00 O ATOM 395 CB LYS A 27 -4.067 1.269 -10.504 1.00 0.00 C ATOM 396 CG LYS A 27 -2.783 0.459 -10.541 1.00 0.00 C ATOM 397 CD LYS A 27 -1.712 1.150 -11.370 1.00 0.00 C ATOM 398 CE LYS A 27 -2.024 1.077 -12.857 1.00 0.00 C ATOM 399 NZ LYS A 27 -0.837 1.413 -13.690 1.00 0.00 N ATOM 0 H LYS A 27 -6.168 2.380 -9.859 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.851 1.717 -8.413 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.916 0.587 -10.461 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.158 1.833 -11.432 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.417 0.308 -9.525 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.986 -0.528 -10.957 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.631 2.193 -11.065 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.745 0.686 -11.177 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.371 0.074 -13.106 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.838 1.763 -13.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.117 2.074 -14.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.109 1.855 -13.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.455 0.545 -14.116 1.00 0.00 H new ATOM 413 N LEU A 28 -2.055 3.372 -8.856 1.00 0.00 N ATOM 414 CA LEU A 28 -1.055 4.427 -8.978 1.00 0.00 C ATOM 415 C LEU A 28 0.343 3.837 -9.132 1.00 0.00 C ATOM 416 O LEU A 28 0.848 3.166 -8.232 1.00 0.00 O ATOM 417 CB LEU A 28 -1.102 5.346 -7.756 1.00 0.00 C ATOM 418 CG LEU A 28 -2.408 6.111 -7.541 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.654 6.342 -6.058 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.380 7.435 -8.291 1.00 0.00 C ATOM 0 H LEU A 28 -1.803 2.626 -8.208 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.284 5.009 -9.871 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.905 4.746 -6.867 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.290 6.069 -7.839 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.228 5.510 -7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.588 6.888 -5.925 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.719 5.382 -5.546 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.832 6.922 -5.639 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.318 7.966 -8.127 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.551 8.042 -7.927 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.252 7.247 -9.357 1.00 0.00 H new ATOM 432 N THR A 29 0.965 4.094 -10.278 1.00 0.00 N ATOM 433 CA THR A 29 2.305 3.590 -10.550 1.00 0.00 C ATOM 434 C THR A 29 3.308 4.732 -10.670 1.00 0.00 C ATOM 435 O THR A 29 2.986 5.804 -11.182 1.00 0.00 O ATOM 436 CB THR A 29 2.340 2.755 -11.843 1.00 0.00 C ATOM 437 OG1 THR A 29 1.199 1.891 -11.899 1.00 0.00 O ATOM 438 CG2 THR A 29 3.613 1.926 -11.919 1.00 0.00 C ATOM 0 H THR A 29 0.562 4.649 -11.033 1.00 0.00 H new ATOM 0 HA THR A 29 2.580 2.954 -9.708 1.00 0.00 H new ATOM 0 HB THR A 29 2.320 3.439 -12.691 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.467 1.018 -12.254 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.614 1.345 -12.841 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.479 2.587 -11.906 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.659 1.251 -11.065 1.00 0.00 H new ATOM 446 N CYS A 30 4.527 4.495 -10.195 1.00 0.00 N ATOM 447 CA CYS A 30 5.578 5.504 -10.248 1.00 0.00 C ATOM 448 C CYS A 30 6.064 5.707 -11.680 1.00 0.00 C ATOM 449 O CYS A 30 5.777 4.900 -12.564 1.00 0.00 O ATOM 450 CB CYS A 30 6.750 5.096 -9.353 1.00 0.00 C ATOM 451 SG CYS A 30 7.907 6.453 -8.979 1.00 0.00 S ATOM 0 H CYS A 30 4.811 3.613 -9.769 1.00 0.00 H new ATOM 0 HA CYS A 30 5.164 6.445 -9.886 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.357 4.699 -8.417 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.299 4.288 -9.837 1.00 0.00 H new ATOM 0 HG CYS A 30 8.750 6.066 -8.069 1.00 0.00 H new ATOM 456 N GLU A 31 6.802 6.790 -11.901 1.00 0.00 N ATOM 457 CA GLU A 31 7.328 7.100 -13.226 1.00 0.00 C ATOM 458 C GLU A 31 8.824 6.809 -13.299 1.00 0.00 C ATOM 459 O GLU A 31 9.398 6.727 -14.385 1.00 0.00 O ATOM 460 CB GLU A 31 7.064 8.566 -13.574 1.00 0.00 C ATOM 461 CG GLU A 31 7.949 9.540 -12.815 1.00 0.00 C ATOM 462 CD GLU A 31 7.607 10.988 -13.106 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.838 11.433 -14.250 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.108 11.677 -12.192 1.00 0.00 O ATOM 0 H GLU A 31 7.049 7.468 -11.180 1.00 0.00 H new ATOM 0 HA GLU A 31 6.817 6.465 -13.950 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.214 8.710 -14.644 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.020 8.798 -13.365 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.852 9.356 -11.745 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.991 9.357 -13.076 1.00 0.00 H new ATOM 471 N ARG A 32 9.448 6.655 -12.136 1.00 0.00 N ATOM 472 CA ARG A 32 10.878 6.376 -12.067 1.00 0.00 C ATOM 473 C ARG A 32 11.134 4.875 -11.958 1.00 0.00 C ATOM 474 O ARG A 32 11.822 4.289 -12.794 1.00 0.00 O ATOM 475 CB ARG A 32 11.504 7.099 -10.874 1.00 0.00 C ATOM 476 CG ARG A 32 11.673 8.594 -11.088 1.00 0.00 C ATOM 477 CD ARG A 32 12.658 9.191 -10.095 1.00 0.00 C ATOM 478 NE ARG A 32 14.038 9.085 -10.561 1.00 0.00 N ATOM 479 CZ ARG A 32 15.033 9.825 -10.085 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.802 10.721 -9.135 1.00 0.00 N ATOM 481 NH2 ARG A 32 16.262 9.670 -10.560 1.00 0.00 N ATOM 0 H ARG A 32 8.986 6.719 -11.229 1.00 0.00 H new ATOM 0 HA ARG A 32 11.338 6.740 -12.985 1.00 0.00 H new ATOM 0 HB2 ARG A 32 10.883 6.935 -9.994 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.478 6.658 -10.663 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.021 8.780 -12.104 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.707 9.089 -10.986 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.412 10.239 -9.926 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.559 8.682 -9.136 1.00 0.00 H new ATOM 0 HE ARG A 32 14.249 8.406 -11.292 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.858 10.843 -8.768 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.568 11.288 -8.771 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.443 8.982 -11.291 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.026 10.239 -10.194 1.00 0.00 H new ATOM 495 N CYS A 33 10.576 4.259 -10.921 1.00 0.00 N ATOM 496 CA CYS A 33 10.744 2.828 -10.700 1.00 0.00 C ATOM 497 C CYS A 33 9.640 2.037 -11.397 1.00 0.00 C ATOM 498 O CYS A 33 9.805 0.855 -11.698 1.00 0.00 O ATOM 499 CB CYS A 33 10.741 2.518 -9.202 1.00 0.00 C ATOM 500 SG CYS A 33 9.266 3.124 -8.320 1.00 0.00 S ATOM 0 H CYS A 33 10.003 4.729 -10.220 1.00 0.00 H new ATOM 0 HA CYS A 33 11.703 2.530 -11.123 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.815 1.439 -9.065 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.629 2.959 -8.749 1.00 0.00 H new ATOM 0 HG CYS A 33 9.032 4.356 -8.662 1.00 0.00 H new ATOM 505 N SER A 34 8.515 2.699 -11.650 1.00 0.00 N ATOM 506 CA SER A 34 7.383 2.057 -12.307 1.00 0.00 C ATOM 507 C SER A 34 6.755 1.002 -11.402 1.00 0.00 C ATOM 508 O SER A 34 6.477 -0.117 -11.834 1.00 0.00 O ATOM 509 CB SER A 34 7.826 1.417 -13.624 1.00 0.00 C ATOM 510 OG SER A 34 6.725 1.230 -14.497 1.00 0.00 O ATOM 0 H SER A 34 8.364 3.679 -11.410 1.00 0.00 H new ATOM 0 HA SER A 34 6.635 2.822 -12.516 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.573 2.048 -14.106 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.302 0.457 -13.423 1.00 0.00 H new ATOM 0 HG SER A 34 7.035 0.821 -15.332 1.00 0.00 H new ATOM 516 N ARG A 35 6.534 1.367 -10.143 1.00 0.00 N ATOM 517 CA ARG A 35 5.941 0.453 -9.175 1.00 0.00 C ATOM 518 C ARG A 35 4.645 1.026 -8.609 1.00 0.00 C ATOM 519 O ARG A 35 4.397 2.228 -8.694 1.00 0.00 O ATOM 520 CB ARG A 35 6.925 0.169 -8.039 1.00 0.00 C ATOM 521 CG ARG A 35 8.036 -0.795 -8.421 1.00 0.00 C ATOM 522 CD ARG A 35 8.981 -1.046 -7.257 1.00 0.00 C ATOM 523 NE ARG A 35 9.947 -2.100 -7.554 1.00 0.00 N ATOM 524 CZ ARG A 35 10.580 -2.801 -6.620 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.349 -2.562 -5.337 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.446 -3.744 -6.970 1.00 0.00 N ATOM 0 H ARG A 35 6.757 2.290 -9.770 1.00 0.00 H new ATOM 0 HA ARG A 35 5.711 -0.481 -9.689 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.368 1.109 -7.711 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.378 -0.239 -7.189 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.602 -1.740 -8.749 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.596 -0.391 -9.265 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.512 -0.125 -7.016 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.404 -1.321 -6.374 1.00 0.00 H new ATOM 0 HE ARG A 35 10.147 -2.309 -8.532 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.684 -1.838 -5.065 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.836 -3.102 -4.622 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.626 -3.931 -7.957 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.932 -4.282 -6.252 1.00 0.00 H new ATOM 540 N ASN A 36 3.821 0.157 -8.032 1.00 0.00 N ATOM 541 CA ASN A 36 2.551 0.577 -7.453 1.00 0.00 C ATOM 542 C ASN A 36 2.749 1.121 -6.042 1.00 0.00 C ATOM 543 O ASN A 36 3.584 0.625 -5.285 1.00 0.00 O ATOM 544 CB ASN A 36 1.567 -0.595 -7.426 1.00 0.00 C ATOM 545 CG ASN A 36 0.126 -0.143 -7.561 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.489 -0.298 -8.616 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.421 0.419 -6.489 1.00 0.00 N ATOM 0 H ASN A 36 4.011 -0.842 -7.953 1.00 0.00 H new ATOM 0 HA ASN A 36 2.142 1.373 -8.076 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.806 -1.285 -8.235 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.687 -1.145 -6.492 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.388 0.742 -6.520 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.126 0.528 -5.635 1.00 0.00 H new ATOM 554 N PHE A 37 1.976 2.145 -5.694 1.00 0.00 N ATOM 555 CA PHE A 37 2.067 2.757 -4.374 1.00 0.00 C ATOM 556 C PHE A 37 0.799 3.542 -4.050 1.00 0.00 C ATOM 557 O PHE A 37 -0.015 3.821 -4.931 1.00 0.00 O ATOM 558 CB PHE A 37 3.284 3.681 -4.300 1.00 0.00 C ATOM 559 CG PHE A 37 4.574 3.003 -4.663 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.130 2.049 -3.826 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.231 3.319 -5.841 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.317 1.424 -4.158 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.418 2.697 -6.178 1.00 0.00 C ATOM 564 CZ PHE A 37 6.962 1.748 -5.336 1.00 0.00 C ATOM 0 H PHE A 37 1.280 2.568 -6.308 1.00 0.00 H new ATOM 0 HA PHE A 37 2.179 1.960 -3.639 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.128 4.529 -4.967 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.365 4.082 -3.290 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.630 1.791 -2.904 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.810 4.061 -6.504 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.740 0.682 -3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.920 2.953 -7.099 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.889 1.260 -5.597 1.00 0.00 H new ATOM 574 N CYS A 38 0.637 3.894 -2.779 1.00 0.00 N ATOM 575 CA CYS A 38 -0.532 4.645 -2.336 1.00 0.00 C ATOM 576 C CYS A 38 -0.269 6.147 -2.398 1.00 0.00 C ATOM 577 O CYS A 38 0.863 6.597 -2.218 1.00 0.00 O ATOM 578 CB CYS A 38 -0.913 4.242 -0.910 1.00 0.00 C ATOM 579 SG CYS A 38 0.324 4.697 0.347 1.00 0.00 S ATOM 0 H CYS A 38 1.301 3.671 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.359 4.410 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.864 4.709 -0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.068 3.164 -0.878 1.00 0.00 H new ATOM 0 HG CYS A 38 0.144 3.976 1.414 1.00 0.00 H new ATOM 584 N ILE A 39 -1.321 6.917 -2.654 1.00 0.00 N ATOM 585 CA ILE A 39 -1.204 8.367 -2.739 1.00 0.00 C ATOM 586 C ILE A 39 -0.204 8.898 -1.718 1.00 0.00 C ATOM 587 O ILE A 39 0.571 9.810 -2.007 1.00 0.00 O ATOM 588 CB ILE A 39 -2.564 9.055 -2.515 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.488 8.807 -3.709 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.371 10.547 -2.288 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.912 9.263 -3.476 1.00 0.00 C ATOM 0 H ILE A 39 -2.264 6.560 -2.806 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.850 8.597 -3.744 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.029 8.629 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.088 9.324 -4.581 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.489 7.742 -3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.341 11.020 -2.131 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.745 10.703 -1.410 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.889 10.988 -3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.510 9.056 -4.363 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.331 8.728 -2.624 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.923 10.334 -3.273 1.00 0.00 H new ATOM 603 N LYS A 40 -0.225 8.320 -0.521 1.00 0.00 N ATOM 604 CA LYS A 40 0.682 8.732 0.544 1.00 0.00 C ATOM 605 C LYS A 40 2.133 8.462 0.158 1.00 0.00 C ATOM 606 O LYS A 40 3.012 9.292 0.389 1.00 0.00 O ATOM 607 CB LYS A 40 0.343 7.998 1.843 1.00 0.00 C ATOM 608 CG LYS A 40 -0.658 8.736 2.715 1.00 0.00 C ATOM 609 CD LYS A 40 -2.087 8.472 2.270 1.00 0.00 C ATOM 610 CE LYS A 40 -2.517 7.048 2.590 1.00 0.00 C ATOM 611 NZ LYS A 40 -3.987 6.949 2.808 1.00 0.00 N ATOM 0 H LYS A 40 -0.861 7.565 -0.264 1.00 0.00 H new ATOM 0 HA LYS A 40 0.559 9.804 0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -0.056 7.013 1.600 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.260 7.840 2.411 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.536 8.426 3.753 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.456 9.806 2.676 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.758 9.175 2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.173 8.647 1.198 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.226 6.388 1.773 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.993 6.702 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.240 5.964 3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.262 7.559 3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.487 7.255 1.949 1.00 0.00 H new ATOM 625 N HIS A 41 2.376 7.295 -0.431 1.00 0.00 N ATOM 626 CA HIS A 41 3.720 6.917 -0.851 1.00 0.00 C ATOM 627 C HIS A 41 3.836 6.920 -2.372 1.00 0.00 C ATOM 628 O HIS A 41 4.727 6.288 -2.938 1.00 0.00 O ATOM 629 CB HIS A 41 4.078 5.534 -0.304 1.00 0.00 C ATOM 630 CG HIS A 41 3.917 5.417 1.180 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.503 4.259 1.804 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.120 6.322 2.167 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.456 4.457 3.109 1.00 0.00 C ATOM 634 NE2 HIS A 41 3.826 5.701 3.355 1.00 0.00 N ATOM 0 H HIS A 41 1.660 6.596 -0.628 1.00 0.00 H new ATOM 0 HA HIS A 41 4.419 7.651 -0.450 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.450 4.787 -0.789 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.110 5.304 -0.569 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.451 7.342 2.042 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.165 3.726 3.849 1.00 0.00 H new ATOM 0 HE2 HIS A 41 3.884 6.130 4.278 1.00 0.00 H new ATOM 642 N ARG A 42 2.929 7.637 -3.028 1.00 0.00 N ATOM 643 CA ARG A 42 2.928 7.721 -4.484 1.00 0.00 C ATOM 644 C ARG A 42 4.106 8.554 -4.980 1.00 0.00 C ATOM 645 O ARG A 42 4.646 8.304 -6.059 1.00 0.00 O ATOM 646 CB ARG A 42 1.615 8.328 -4.980 1.00 0.00 C ATOM 647 CG ARG A 42 1.733 9.012 -6.332 1.00 0.00 C ATOM 648 CD ARG A 42 1.757 8.002 -7.468 1.00 0.00 C ATOM 649 NE ARG A 42 2.454 8.516 -8.643 1.00 0.00 N ATOM 650 CZ ARG A 42 2.187 8.126 -9.885 1.00 0.00 C ATOM 651 NH1 ARG A 42 1.243 7.223 -10.111 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.865 8.640 -10.903 1.00 0.00 N ATOM 0 H ARG A 42 2.186 8.168 -2.574 1.00 0.00 H new ATOM 0 HA ARG A 42 3.026 6.711 -4.882 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.863 7.542 -5.044 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.259 9.051 -4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.895 9.696 -6.469 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.642 9.613 -6.359 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.244 7.087 -7.129 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.735 7.738 -7.740 1.00 0.00 H new ATOM 0 HE ARG A 42 3.186 9.213 -8.503 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.720 6.826 -9.331 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.040 6.925 -11.065 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.592 9.335 -10.733 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.659 8.340 -11.856 1.00 0.00 H new ATOM 666 N HIS A 43 4.499 9.546 -4.188 1.00 0.00 N ATOM 667 CA HIS A 43 5.613 10.416 -4.547 1.00 0.00 C ATOM 668 C HIS A 43 6.921 9.632 -4.595 1.00 0.00 C ATOM 669 O HIS A 43 7.181 8.759 -3.767 1.00 0.00 O ATOM 670 CB HIS A 43 5.731 11.567 -3.547 1.00 0.00 C ATOM 671 CG HIS A 43 6.257 12.833 -4.151 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.603 13.109 -4.269 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.609 13.900 -4.674 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.760 14.291 -4.837 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.565 14.792 -5.093 1.00 0.00 N ATOM 0 H HIS A 43 4.062 9.768 -3.293 1.00 0.00 H new ATOM 0 HA HIS A 43 5.418 10.824 -5.539 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.751 11.762 -3.112 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.387 11.263 -2.731 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.539 14.026 -4.748 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.705 14.767 -5.055 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.382 15.695 -5.531 1.00 0.00 H new ATOM 683 N PRO A 44 7.765 9.949 -5.588 1.00 0.00 N ATOM 684 CA PRO A 44 9.060 9.286 -5.769 1.00 0.00 C ATOM 685 C PRO A 44 10.056 9.652 -4.674 1.00 0.00 C ATOM 686 O PRO A 44 11.243 9.336 -4.769 1.00 0.00 O ATOM 687 CB PRO A 44 9.540 9.808 -7.125 1.00 0.00 C ATOM 688 CG PRO A 44 8.855 11.121 -7.289 1.00 0.00 C ATOM 689 CD PRO A 44 7.521 10.980 -6.612 1.00 0.00 C ATOM 0 HA PRO A 44 8.972 8.201 -5.722 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.624 9.922 -7.144 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.277 9.121 -7.929 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.438 11.924 -6.838 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.733 11.368 -8.344 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.195 11.920 -6.166 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.745 10.674 -7.313 1.00 0.00 H new ATOM 697 N LEU A 45 9.567 10.318 -3.634 1.00 0.00 N ATOM 698 CA LEU A 45 10.415 10.727 -2.520 1.00 0.00 C ATOM 699 C LEU A 45 9.918 10.125 -1.209 1.00 0.00 C ATOM 700 O LEU A 45 10.711 9.794 -0.327 1.00 0.00 O ATOM 701 CB LEU A 45 10.450 12.252 -2.412 1.00 0.00 C ATOM 702 CG LEU A 45 11.255 12.982 -3.488 1.00 0.00 C ATOM 703 CD1 LEU A 45 11.107 14.488 -3.336 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.721 12.580 -3.421 1.00 0.00 C ATOM 0 H LEU A 45 8.588 10.586 -3.539 1.00 0.00 H new ATOM 0 HA LEU A 45 11.424 10.359 -2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 45 9.425 12.622 -2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.859 12.518 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 45 10.864 12.696 -4.464 1.00 0.00 H new ATOM 0 HD11 LEU A 45 11.687 14.991 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 45 10.057 14.762 -3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 45 11.471 14.792 -2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 45 13.279 13.109 -4.194 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.124 12.837 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.811 11.505 -3.580 1.00 0.00 H new ATOM 716 N ASP A 46 8.603 9.985 -1.089 1.00 0.00 N ATOM 717 CA ASP A 46 8.001 9.419 0.113 1.00 0.00 C ATOM 718 C ASP A 46 8.374 7.948 0.267 1.00 0.00 C ATOM 719 O ASP A 46 8.644 7.478 1.373 1.00 0.00 O ATOM 720 CB ASP A 46 6.479 9.570 0.066 1.00 0.00 C ATOM 721 CG ASP A 46 6.042 11.022 0.030 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.744 11.837 -0.604 1.00 0.00 O ATOM 723 OD2 ASP A 46 4.999 11.341 0.636 1.00 0.00 O ATOM 0 H ASP A 46 7.933 10.255 -1.809 1.00 0.00 H new ATOM 0 HA ASP A 46 8.386 9.965 0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.093 9.055 -0.814 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.041 9.083 0.938 1.00 0.00 H new ATOM 728 N HIS A 47 8.385 7.225 -0.849 1.00 0.00 N ATOM 729 CA HIS A 47 8.724 5.807 -0.837 1.00 0.00 C ATOM 730 C HIS A 47 10.184 5.594 -1.228 1.00 0.00 C ATOM 731 O HIS A 47 10.529 4.595 -1.858 1.00 0.00 O ATOM 732 CB HIS A 47 7.812 5.035 -1.791 1.00 0.00 C ATOM 733 CG HIS A 47 8.103 5.290 -3.237 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.407 6.209 -3.995 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.023 4.743 -4.065 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.885 6.213 -5.226 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.867 5.333 -5.295 1.00 0.00 N ATOM 0 H HIS A 47 8.163 7.598 -1.772 1.00 0.00 H new ATOM 0 HA HIS A 47 8.579 5.433 0.176 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.912 3.968 -1.592 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.775 5.302 -1.585 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.643 6.794 -3.657 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.746 3.983 -3.806 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.533 6.831 -6.038 1.00 0.00 H new ATOM 745 N ASP A 48 11.036 6.541 -0.850 1.00 0.00 N ATOM 746 CA ASP A 48 12.458 6.457 -1.161 1.00 0.00 C ATOM 747 C ASP A 48 12.680 5.801 -2.520 1.00 0.00 C ATOM 748 O ASP A 48 13.443 4.842 -2.641 1.00 0.00 O ATOM 749 CB ASP A 48 13.194 5.671 -0.074 1.00 0.00 C ATOM 750 CG ASP A 48 12.790 6.098 1.323 1.00 0.00 C ATOM 751 OD1 ASP A 48 12.540 7.304 1.525 1.00 0.00 O ATOM 752 OD2 ASP A 48 12.725 5.225 2.215 1.00 0.00 O ATOM 0 H ASP A 48 10.767 7.375 -0.328 1.00 0.00 H new ATOM 0 HA ASP A 48 12.857 7.471 -1.198 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.991 4.607 -0.199 1.00 0.00 H new ATOM 0 HB3 ASP A 48 14.269 5.807 -0.196 1.00 0.00 H new ATOM 757 N CYS A 49 12.008 6.323 -3.540 1.00 0.00 N ATOM 758 CA CYS A 49 12.130 5.788 -4.891 1.00 0.00 C ATOM 759 C CYS A 49 13.535 5.248 -5.137 1.00 0.00 C ATOM 760 O CYS A 49 14.528 5.889 -4.791 1.00 0.00 O ATOM 761 CB CYS A 49 11.798 6.868 -5.922 1.00 0.00 C ATOM 762 SG CYS A 49 11.601 6.240 -7.620 1.00 0.00 S ATOM 0 H CYS A 49 11.373 7.117 -3.457 1.00 0.00 H new ATOM 0 HA CYS A 49 11.421 4.967 -4.995 1.00 0.00 H new ATOM 0 HB2 CYS A 49 10.878 7.370 -5.623 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.588 7.619 -5.913 1.00 0.00 H new ATOM 0 HG CYS A 49 10.797 5.218 -7.614 1.00 0.00 H new ATOM 767 N SER A 50 13.612 4.065 -5.738 1.00 0.00 N ATOM 768 CA SER A 50 14.896 3.436 -6.028 1.00 0.00 C ATOM 769 C SER A 50 14.975 3.014 -7.492 1.00 0.00 C ATOM 770 O SER A 50 15.595 2.005 -7.826 1.00 0.00 O ATOM 771 CB SER A 50 15.109 2.222 -5.123 1.00 0.00 C ATOM 772 OG SER A 50 16.485 1.897 -5.022 1.00 0.00 O ATOM 0 H SER A 50 12.800 3.522 -6.034 1.00 0.00 H new ATOM 0 HA SER A 50 15.682 4.166 -5.835 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.707 2.429 -4.131 1.00 0.00 H new ATOM 0 HB3 SER A 50 14.558 1.368 -5.518 1.00 0.00 H new ATOM 0 HG SER A 50 16.855 1.757 -5.919 1.00 0.00 H new ATOM 778 N GLY A 51 14.340 3.793 -8.362 1.00 0.00 N ATOM 779 CA GLY A 51 14.351 3.484 -9.780 1.00 0.00 C ATOM 780 C GLY A 51 15.618 3.953 -10.467 1.00 0.00 C ATOM 781 O GLY A 51 16.331 3.156 -11.077 1.00 0.00 O ATOM 0 H GLY A 51 13.818 4.632 -8.110 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.246 2.407 -9.915 1.00 0.00 H new ATOM 0 HA3 GLY A 51 13.489 3.951 -10.257 1.00 0.00 H new