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 171:sc= 0.273 USER MOD Set 1.2: A 33 CYS SG : rot -48:sc= -2.03 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -9.46! C(o=-12!,f=-11!) USER MOD Set 1.4: A 49 CYS SG : rot 32:sc= -1.09 USER MOD Set 2.1: A 15 CYS SG : rot 147:sc= -2.41 USER MOD Set 2.2: A 20 CYS SG : rot -120:sc= -0.62 USER MOD Set 2.3: A 38 CYS SG : rot -148:sc= -1.79 USER MOD Set 2.4: A 41 HIS : no HD1:sc= -3.67! C(o=-8.5!,f=-7.4!) USER MOD Single : A 12 THR OG1 : rot -33:sc= 0.164 USER MOD Single : A 13 ASN : amide:sc= -1.73 K(o=-1.7,f=-0.46) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= 0.448 (180deg=0.395) USER MOD Single : A 22 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.55) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.318) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.249 K(o=-0.25,f=-0.78) USER MOD Single : A 40 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0243) USER MOD Single : A 43 HIS : no HD1:sc= -4.8! C(o=-4.8!,f=-6.4!) USER MOD Single : A 50 SER OG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.006 -2.534 -6.516 1.00 0.00 N ATOM 152 CA THR A 12 -8.035 -1.793 -5.720 1.00 0.00 C ATOM 153 C THR A 12 -6.613 -2.255 -6.017 1.00 0.00 C ATOM 154 O THR A 12 -6.402 -3.188 -6.790 1.00 0.00 O ATOM 155 CB THR A 12 -8.309 -1.948 -4.212 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.446 -3.333 -3.879 1.00 0.00 O ATOM 157 CG2 THR A 12 -9.571 -1.197 -3.812 1.00 0.00 C ATOM 0 HA THR A 12 -8.137 -0.743 -5.994 1.00 0.00 H new ATOM 0 HB THR A 12 -7.465 -1.526 -3.666 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.855 -3.811 -4.630 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.745 -1.321 -2.743 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.452 -0.138 -4.040 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.422 -1.594 -4.366 1.00 0.00 H new ATOM 165 N ASN A 13 -5.640 -1.595 -5.396 1.00 0.00 N ATOM 166 CA ASN A 13 -4.237 -1.939 -5.594 1.00 0.00 C ATOM 167 C ASN A 13 -3.472 -1.881 -4.276 1.00 0.00 C ATOM 168 O ASN A 13 -3.591 -0.919 -3.517 1.00 0.00 O ATOM 169 CB ASN A 13 -3.597 -0.992 -6.611 1.00 0.00 C ATOM 170 CG ASN A 13 -4.399 -0.892 -7.893 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.020 -1.453 -8.921 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.515 -0.174 -7.839 1.00 0.00 N ATOM 0 H ASN A 13 -5.798 -0.820 -4.752 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.189 -2.958 -5.977 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.499 -0.001 -6.169 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.590 -1.339 -6.842 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.096 -0.071 -8.671 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.791 0.274 -6.965 1.00 0.00 H new ATOM 179 N LYS A 14 -2.684 -2.917 -4.009 1.00 0.00 N ATOM 180 CA LYS A 14 -1.896 -2.985 -2.784 1.00 0.00 C ATOM 181 C LYS A 14 -0.580 -2.231 -2.941 1.00 0.00 C ATOM 182 O LYS A 14 0.195 -2.498 -3.860 1.00 0.00 O ATOM 183 CB LYS A 14 -1.620 -4.444 -2.411 1.00 0.00 C ATOM 184 CG LYS A 14 -0.694 -4.601 -1.217 1.00 0.00 C ATOM 185 CD LYS A 14 -0.042 -5.973 -1.195 1.00 0.00 C ATOM 186 CE LYS A 14 1.166 -6.001 -0.271 1.00 0.00 C ATOM 187 NZ LYS A 14 2.366 -5.390 -0.907 1.00 0.00 N ATOM 0 H LYS A 14 -2.574 -3.722 -4.626 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.470 -2.515 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.566 -4.940 -2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.182 -4.953 -3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.077 -3.831 -1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.257 -4.450 -0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.769 -6.717 -0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.264 -6.248 -2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.931 -5.467 0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.387 -7.032 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.209 -5.607 -0.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.486 -5.777 -1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.242 -4.359 -0.963 1.00 0.00 H new ATOM 201 N CYS A 15 -0.331 -1.289 -2.037 1.00 0.00 N ATOM 202 CA CYS A 15 0.892 -0.497 -2.074 1.00 0.00 C ATOM 203 C CYS A 15 2.123 -1.393 -1.975 1.00 0.00 C ATOM 204 O CYS A 15 2.152 -2.340 -1.190 1.00 0.00 O ATOM 205 CB CYS A 15 0.898 0.524 -0.935 1.00 0.00 C ATOM 206 SG CYS A 15 2.426 1.510 -0.828 1.00 0.00 S ATOM 0 H CYS A 15 -0.961 -1.056 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 15 0.924 0.032 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.051 1.199 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.750 -0.000 0.009 1.00 0.00 H new ATOM 0 HG CYS A 15 2.141 2.707 -0.409 1.00 0.00 H new ATOM 211 N GLU A 16 3.138 -1.085 -2.777 1.00 0.00 N ATOM 212 CA GLU A 16 4.372 -1.863 -2.780 1.00 0.00 C ATOM 213 C GLU A 16 5.404 -1.249 -1.838 1.00 0.00 C ATOM 214 O GLU A 16 6.609 -1.402 -2.037 1.00 0.00 O ATOM 215 CB GLU A 16 4.944 -1.948 -4.196 1.00 0.00 C ATOM 216 CG GLU A 16 4.006 -2.607 -5.193 1.00 0.00 C ATOM 217 CD GLU A 16 4.715 -3.046 -6.459 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.935 -3.305 -6.397 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.049 -3.131 -7.513 1.00 0.00 O ATOM 0 H GLU A 16 3.130 -0.303 -3.432 1.00 0.00 H new ATOM 0 HA GLU A 16 4.139 -2.868 -2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.182 -0.943 -4.544 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.880 -2.505 -4.168 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.535 -3.472 -4.726 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.208 -1.910 -5.451 1.00 0.00 H new ATOM 226 N ARG A 17 4.922 -0.554 -0.813 1.00 0.00 N ATOM 227 CA ARG A 17 5.802 0.085 0.158 1.00 0.00 C ATOM 228 C ARG A 17 6.027 -0.820 1.365 1.00 0.00 C ATOM 229 O ARG A 17 5.130 -1.554 1.780 1.00 0.00 O ATOM 230 CB ARG A 17 5.210 1.421 0.612 1.00 0.00 C ATOM 231 CG ARG A 17 6.139 2.225 1.508 1.00 0.00 C ATOM 232 CD ARG A 17 7.053 3.129 0.696 1.00 0.00 C ATOM 233 NE ARG A 17 7.443 4.323 1.440 1.00 0.00 N ATOM 234 CZ ARG A 17 8.270 4.304 2.479 1.00 0.00 C ATOM 235 NH1 ARG A 17 8.790 3.158 2.895 1.00 0.00 N ATOM 236 NH2 ARG A 17 8.577 5.433 3.105 1.00 0.00 N ATOM 0 H ARG A 17 3.927 -0.419 -0.633 1.00 0.00 H new ATOM 0 HA ARG A 17 6.763 0.266 -0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.961 2.016 -0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.278 1.234 1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.549 2.828 2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.741 1.546 2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.946 2.575 0.406 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.548 3.424 -0.224 1.00 0.00 H new ATOM 0 HE ARG A 17 7.059 5.221 1.146 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.555 2.288 2.417 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.425 3.146 3.693 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.178 6.317 2.788 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.212 5.417 3.903 1.00 0.00 H new ATOM 250 N ALA A 18 7.231 -0.763 1.925 1.00 0.00 N ATOM 251 CA ALA A 18 7.574 -1.577 3.085 1.00 0.00 C ATOM 252 C ALA A 18 6.756 -1.165 4.304 1.00 0.00 C ATOM 253 O ALA A 18 6.657 0.018 4.627 1.00 0.00 O ATOM 254 CB ALA A 18 9.062 -1.469 3.384 1.00 0.00 C ATOM 0 H ALA A 18 7.985 -0.161 1.594 1.00 0.00 H new ATOM 0 HA ALA A 18 7.336 -2.615 2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.304 -2.082 4.252 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.632 -1.818 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.317 -0.430 3.591 1.00 0.00 H new ATOM 260 N GLY A 19 6.171 -2.151 4.979 1.00 0.00 N ATOM 261 CA GLY A 19 5.369 -1.870 6.155 1.00 0.00 C ATOM 262 C GLY A 19 4.174 -0.990 5.845 1.00 0.00 C ATOM 263 O GLY A 19 3.809 -0.124 6.640 1.00 0.00 O ATOM 0 H GLY A 19 6.239 -3.138 4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.023 -2.809 6.588 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.990 -1.383 6.907 1.00 0.00 H new ATOM 267 N CYS A 20 3.564 -1.210 4.686 1.00 0.00 N ATOM 268 CA CYS A 20 2.404 -0.430 4.271 1.00 0.00 C ATOM 269 C CYS A 20 1.328 -1.331 3.672 1.00 0.00 C ATOM 270 O CYS A 20 1.626 -2.243 2.901 1.00 0.00 O ATOM 271 CB CYS A 20 2.818 0.635 3.253 1.00 0.00 C ATOM 272 SG CYS A 20 1.612 1.987 3.059 1.00 0.00 S ATOM 0 H CYS A 20 3.854 -1.923 4.016 1.00 0.00 H new ATOM 0 HA CYS A 20 1.992 0.060 5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.776 1.058 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.971 0.157 2.285 1.00 0.00 H new ATOM 0 HG CYS A 20 1.201 2.029 1.826 1.00 0.00 H new ATOM 277 N ARG A 21 0.076 -1.067 4.032 1.00 0.00 N ATOM 278 CA ARG A 21 -1.044 -1.854 3.531 1.00 0.00 C ATOM 279 C ARG A 21 -2.145 -0.948 2.988 1.00 0.00 C ATOM 280 O ARG A 21 -3.330 -1.262 3.095 1.00 0.00 O ATOM 281 CB ARG A 21 -1.605 -2.746 4.640 1.00 0.00 C ATOM 282 CG ARG A 21 -2.062 -1.976 5.868 1.00 0.00 C ATOM 283 CD ARG A 21 -3.146 -2.729 6.625 1.00 0.00 C ATOM 284 NE ARG A 21 -2.596 -3.816 7.430 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.057 -3.641 8.632 1.00 0.00 C ATOM 286 NH1 ARG A 21 -1.995 -2.429 9.164 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.578 -4.681 9.303 1.00 0.00 N ATOM 0 H ARG A 21 -0.188 -0.315 4.668 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.679 -2.482 2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.446 -3.316 4.245 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.842 -3.466 4.936 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.211 -1.801 6.527 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.439 -0.999 5.567 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.685 -2.036 7.271 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.869 -3.133 5.917 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.627 -4.762 7.049 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.362 -1.627 8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.581 -2.298 10.087 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.623 -5.615 8.896 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.164 -4.546 10.226 1.00 0.00 H new ATOM 301 N GLN A 22 -1.745 0.178 2.405 1.00 0.00 N ATOM 302 CA GLN A 22 -2.697 1.130 1.847 1.00 0.00 C ATOM 303 C GLN A 22 -3.427 0.530 0.649 1.00 0.00 C ATOM 304 O GLN A 22 -2.863 -0.270 -0.097 1.00 0.00 O ATOM 305 CB GLN A 22 -1.981 2.416 1.431 1.00 0.00 C ATOM 306 CG GLN A 22 -1.932 3.467 2.529 1.00 0.00 C ATOM 307 CD GLN A 22 -3.247 3.595 3.273 1.00 0.00 C ATOM 308 OE1 GLN A 22 -4.281 3.906 2.681 1.00 0.00 O ATOM 309 NE2 GLN A 22 -3.214 3.356 4.579 1.00 0.00 N ATOM 0 H GLN A 22 -0.768 0.453 2.307 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.432 1.365 2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.963 2.173 1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.483 2.836 0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.142 3.212 3.236 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.670 4.431 2.093 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.335 3.101 5.029 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.068 3.427 5.132 1.00 0.00 H new ATOM 318 N ARG A 23 -4.685 0.922 0.472 1.00 0.00 N ATOM 319 CA ARG A 23 -5.492 0.422 -0.634 1.00 0.00 C ATOM 320 C ARG A 23 -6.125 1.574 -1.409 1.00 0.00 C ATOM 321 O ARG A 23 -7.025 2.250 -0.910 1.00 0.00 O ATOM 322 CB ARG A 23 -6.582 -0.517 -0.114 1.00 0.00 C ATOM 323 CG ARG A 23 -6.040 -1.724 0.633 1.00 0.00 C ATOM 324 CD ARG A 23 -7.004 -2.899 0.566 1.00 0.00 C ATOM 325 NE ARG A 23 -6.331 -4.173 0.806 1.00 0.00 N ATOM 326 CZ ARG A 23 -6.113 -4.672 2.017 1.00 0.00 C ATOM 327 NH1 ARG A 23 -6.513 -4.009 3.093 1.00 0.00 N ATOM 328 NH2 ARG A 23 -5.495 -5.838 2.154 1.00 0.00 N ATOM 0 H ARG A 23 -5.167 1.584 1.080 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.837 -0.130 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.245 0.041 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.185 -0.861 -0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.079 -2.015 0.208 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.860 -1.458 1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.795 -2.762 1.304 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.482 -2.920 -0.413 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.011 -4.709 -0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.990 -3.113 2.992 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.344 -4.395 4.022 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.187 -6.352 1.329 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.328 -6.220 3.085 1.00 0.00 H new ATOM 342 N GLU A 24 -5.648 1.791 -2.631 1.00 0.00 N ATOM 343 CA GLU A 24 -6.167 2.862 -3.473 1.00 0.00 C ATOM 344 C GLU A 24 -7.105 2.308 -4.542 1.00 0.00 C ATOM 345 O GLU A 24 -6.758 1.372 -5.262 1.00 0.00 O ATOM 346 CB GLU A 24 -5.017 3.624 -4.134 1.00 0.00 C ATOM 347 CG GLU A 24 -4.093 4.311 -3.143 1.00 0.00 C ATOM 348 CD GLU A 24 -3.583 3.368 -2.070 1.00 0.00 C ATOM 349 OE1 GLU A 24 -2.580 2.669 -2.324 1.00 0.00 O ATOM 350 OE2 GLU A 24 -4.187 3.329 -0.978 1.00 0.00 O ATOM 0 H GLU A 24 -4.904 1.240 -3.059 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.730 3.547 -2.839 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.434 2.931 -4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.430 4.372 -4.812 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.245 4.738 -3.679 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.623 5.139 -2.672 1.00 0.00 H new ATOM 357 N MET A 25 -8.295 2.892 -4.638 1.00 0.00 N ATOM 358 CA MET A 25 -9.282 2.458 -5.619 1.00 0.00 C ATOM 359 C MET A 25 -8.686 2.448 -7.023 1.00 0.00 C ATOM 360 O MET A 25 -8.979 1.561 -7.825 1.00 0.00 O ATOM 361 CB MET A 25 -10.509 3.372 -5.579 1.00 0.00 C ATOM 362 CG MET A 25 -11.300 3.271 -4.285 1.00 0.00 C ATOM 363 SD MET A 25 -10.692 4.393 -3.011 1.00 0.00 S ATOM 364 CE MET A 25 -11.858 4.068 -1.690 1.00 0.00 C ATOM 0 H MET A 25 -8.599 3.667 -4.048 1.00 0.00 H new ATOM 0 HA MET A 25 -9.586 1.442 -5.366 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.188 4.404 -5.719 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.163 3.125 -6.415 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.349 3.490 -4.486 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.254 2.247 -3.914 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.614 4.689 -0.828 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.867 4.300 -2.030 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.804 3.017 -1.407 1.00 0.00 H new ATOM 374 N MET A 26 -7.850 3.439 -7.313 1.00 0.00 N ATOM 375 CA MET A 26 -7.212 3.542 -8.620 1.00 0.00 C ATOM 376 C MET A 26 -5.792 2.988 -8.578 1.00 0.00 C ATOM 377 O MET A 26 -5.309 2.568 -7.526 1.00 0.00 O ATOM 378 CB MET A 26 -7.190 4.999 -9.087 1.00 0.00 C ATOM 379 CG MET A 26 -6.401 5.919 -8.170 1.00 0.00 C ATOM 380 SD MET A 26 -7.421 6.653 -6.877 1.00 0.00 S ATOM 381 CE MET A 26 -6.793 8.330 -6.862 1.00 0.00 C ATOM 0 H MET A 26 -7.599 4.182 -6.661 1.00 0.00 H new ATOM 0 HA MET A 26 -7.793 2.950 -9.327 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.763 5.044 -10.089 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.214 5.364 -9.160 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.588 5.357 -7.711 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.946 6.713 -8.762 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.327 8.912 -6.110 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.729 8.318 -6.624 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.940 8.782 -7.843 1.00 0.00 H new ATOM 391 N LYS A 27 -5.126 2.990 -9.728 1.00 0.00 N ATOM 392 CA LYS A 27 -3.760 2.489 -9.823 1.00 0.00 C ATOM 393 C LYS A 27 -2.759 3.639 -9.844 1.00 0.00 C ATOM 394 O LYS A 27 -2.752 4.454 -10.768 1.00 0.00 O ATOM 395 CB LYS A 27 -3.596 1.633 -11.081 1.00 0.00 C ATOM 396 CG LYS A 27 -2.168 1.173 -11.321 1.00 0.00 C ATOM 397 CD LYS A 27 -2.120 -0.048 -12.224 1.00 0.00 C ATOM 398 CE LYS A 27 -2.283 0.334 -13.687 1.00 0.00 C ATOM 399 NZ LYS A 27 -3.713 0.348 -14.101 1.00 0.00 N ATOM 0 H LYS A 27 -5.511 3.333 -10.608 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.563 1.875 -8.944 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.242 0.759 -11.002 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.935 2.204 -11.946 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.595 1.983 -11.772 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.695 0.940 -10.367 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.171 -0.567 -12.086 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.909 -0.744 -11.939 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.846 1.318 -13.856 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.732 -0.370 -14.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.785 0.105 -15.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.244 -0.348 -13.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.111 1.296 -13.944 1.00 0.00 H new ATOM 413 N LEU A 28 -1.913 3.700 -8.821 1.00 0.00 N ATOM 414 CA LEU A 28 -0.905 4.750 -8.723 1.00 0.00 C ATOM 415 C LEU A 28 0.500 4.167 -8.828 1.00 0.00 C ATOM 416 O LEU A 28 1.103 3.784 -7.825 1.00 0.00 O ATOM 417 CB LEU A 28 -1.058 5.508 -7.403 1.00 0.00 C ATOM 418 CG LEU A 28 -2.338 6.328 -7.244 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.655 6.545 -5.772 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.210 7.662 -7.966 1.00 0.00 C ATOM 0 H LEU A 28 -1.905 3.035 -8.048 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.054 5.442 -9.552 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.008 4.788 -6.586 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.205 6.178 -7.291 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.161 5.771 -7.693 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.570 7.131 -5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.791 5.580 -5.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.832 7.080 -5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.130 8.233 -7.842 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.375 8.224 -7.547 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.032 7.486 -9.027 1.00 0.00 H new ATOM 432 N THR A 29 1.020 4.105 -10.051 1.00 0.00 N ATOM 433 CA THR A 29 2.355 3.571 -10.288 1.00 0.00 C ATOM 434 C THR A 29 3.371 4.692 -10.472 1.00 0.00 C ATOM 435 O THR A 29 3.113 5.669 -11.176 1.00 0.00 O ATOM 436 CB THR A 29 2.383 2.660 -11.529 1.00 0.00 C ATOM 437 OG1 THR A 29 1.320 1.703 -11.459 1.00 0.00 O ATOM 438 CG2 THR A 29 3.716 1.936 -11.639 1.00 0.00 C ATOM 0 H THR A 29 0.536 4.418 -10.892 1.00 0.00 H new ATOM 0 HA THR A 29 2.621 2.984 -9.409 1.00 0.00 H new ATOM 0 HB THR A 29 2.252 3.284 -12.413 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.344 1.129 -12.253 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.712 1.299 -12.523 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.521 2.666 -11.722 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.872 1.324 -10.751 1.00 0.00 H new ATOM 446 N CYS A 30 4.528 4.546 -9.834 1.00 0.00 N ATOM 447 CA CYS A 30 5.584 5.546 -9.927 1.00 0.00 C ATOM 448 C CYS A 30 6.005 5.760 -11.379 1.00 0.00 C ATOM 449 O CYS A 30 5.592 5.019 -12.270 1.00 0.00 O ATOM 450 CB CYS A 30 6.793 5.121 -9.092 1.00 0.00 C ATOM 451 SG CYS A 30 7.884 6.497 -8.608 1.00 0.00 S ATOM 0 H CYS A 30 4.757 3.744 -9.247 1.00 0.00 H new ATOM 0 HA CYS A 30 5.194 6.486 -9.537 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.440 4.617 -8.192 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.374 4.393 -9.658 1.00 0.00 H new ATOM 0 HG CYS A 30 8.764 6.072 -7.751 1.00 0.00 H new ATOM 456 N GLU A 31 6.829 6.778 -11.607 1.00 0.00 N ATOM 457 CA GLU A 31 7.305 7.088 -12.949 1.00 0.00 C ATOM 458 C GLU A 31 8.785 6.745 -13.095 1.00 0.00 C ATOM 459 O GLU A 31 9.296 6.616 -14.208 1.00 0.00 O ATOM 460 CB GLU A 31 7.080 8.569 -13.264 1.00 0.00 C ATOM 461 CG GLU A 31 7.917 9.507 -12.411 1.00 0.00 C ATOM 462 CD GLU A 31 7.829 10.949 -12.871 1.00 0.00 C ATOM 463 OE1 GLU A 31 6.879 11.646 -12.460 1.00 0.00 O ATOM 464 OE2 GLU A 31 8.712 11.380 -13.642 1.00 0.00 O ATOM 0 H GLU A 31 7.180 7.401 -10.880 1.00 0.00 H new ATOM 0 HA GLU A 31 6.738 6.483 -13.657 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.308 8.747 -14.315 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.026 8.806 -13.122 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.588 9.440 -11.374 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.958 9.184 -12.437 1.00 0.00 H new ATOM 471 N ARG A 32 9.467 6.600 -11.964 1.00 0.00 N ATOM 472 CA ARG A 32 10.888 6.274 -11.965 1.00 0.00 C ATOM 473 C ARG A 32 11.100 4.770 -11.814 1.00 0.00 C ATOM 474 O ARG A 32 11.765 4.141 -12.638 1.00 0.00 O ATOM 475 CB ARG A 32 11.604 7.016 -10.835 1.00 0.00 C ATOM 476 CG ARG A 32 11.684 8.519 -11.049 1.00 0.00 C ATOM 477 CD ARG A 32 12.487 9.196 -9.950 1.00 0.00 C ATOM 478 NE ARG A 32 13.925 9.112 -10.193 1.00 0.00 N ATOM 479 CZ ARG A 32 14.839 9.205 -9.233 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.466 9.384 -7.973 1.00 0.00 N ATOM 481 NH2 ARG A 32 16.129 9.118 -9.533 1.00 0.00 N ATOM 0 H ARG A 32 9.059 6.703 -11.035 1.00 0.00 H new ATOM 0 HA ARG A 32 11.307 6.589 -12.920 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.086 6.818 -9.896 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.613 6.618 -10.732 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.142 8.726 -12.016 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.678 8.938 -11.077 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.192 10.243 -9.878 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.253 8.732 -8.992 1.00 0.00 H new ATOM 0 HE ARG A 32 14.245 8.974 -11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.475 9.451 -7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.170 9.455 -7.238 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.419 8.980 -10.501 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.830 9.190 -8.796 1.00 0.00 H new ATOM 495 N CYS A 33 10.532 4.200 -10.757 1.00 0.00 N ATOM 496 CA CYS A 33 10.659 2.772 -10.497 1.00 0.00 C ATOM 497 C CYS A 33 9.558 1.989 -11.206 1.00 0.00 C ATOM 498 O CYS A 33 9.710 0.801 -11.490 1.00 0.00 O ATOM 499 CB CYS A 33 10.606 2.499 -8.992 1.00 0.00 C ATOM 500 SG CYS A 33 9.168 3.239 -8.154 1.00 0.00 S ATOM 0 H CYS A 33 9.979 4.706 -10.066 1.00 0.00 H new ATOM 0 HA CYS A 33 11.623 2.442 -10.886 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.593 1.421 -8.829 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.518 2.880 -8.532 1.00 0.00 H new ATOM 0 HG CYS A 33 9.049 4.483 -8.513 1.00 0.00 H new ATOM 505 N SER A 34 8.449 2.665 -11.490 1.00 0.00 N ATOM 506 CA SER A 34 7.320 2.033 -12.163 1.00 0.00 C ATOM 507 C SER A 34 6.681 0.971 -11.273 1.00 0.00 C ATOM 508 O SER A 34 6.407 -0.144 -11.716 1.00 0.00 O ATOM 509 CB SER A 34 7.773 1.403 -13.482 1.00 0.00 C ATOM 510 OG SER A 34 8.482 2.337 -14.277 1.00 0.00 O ATOM 0 H SER A 34 8.308 3.650 -11.265 1.00 0.00 H new ATOM 0 HA SER A 34 6.577 2.802 -12.372 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.407 0.540 -13.278 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.905 1.038 -14.031 1.00 0.00 H new ATOM 0 HG SER A 34 8.762 1.909 -15.113 1.00 0.00 H new ATOM 516 N ARG A 35 6.447 1.328 -10.014 1.00 0.00 N ATOM 517 CA ARG A 35 5.842 0.407 -9.059 1.00 0.00 C ATOM 518 C ARG A 35 4.589 1.015 -8.437 1.00 0.00 C ATOM 519 O ARG A 35 4.470 2.234 -8.320 1.00 0.00 O ATOM 520 CB ARG A 35 6.844 0.044 -7.962 1.00 0.00 C ATOM 521 CG ARG A 35 7.956 -0.879 -8.434 1.00 0.00 C ATOM 522 CD ARG A 35 8.557 -1.663 -7.278 1.00 0.00 C ATOM 523 NE ARG A 35 9.958 -2.001 -7.516 1.00 0.00 N ATOM 524 CZ ARG A 35 10.973 -1.221 -7.159 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.743 -0.066 -6.551 1.00 0.00 N ATOM 526 NH2 ARG A 35 12.220 -1.598 -7.410 1.00 0.00 N ATOM 0 H ARG A 35 6.667 2.248 -9.632 1.00 0.00 H new ATOM 0 HA ARG A 35 5.558 -0.498 -9.596 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.286 0.959 -7.568 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.312 -0.433 -7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.564 -1.571 -9.180 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.735 -0.293 -8.921 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.476 -1.078 -6.362 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.985 -2.578 -7.124 1.00 0.00 H new ATOM 0 HE ARG A 35 10.169 -2.884 -7.982 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.785 0.226 -6.356 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.524 0.531 -6.278 1.00 0.00 H new ATOM 0 HH21 ARG A 35 12.400 -2.487 -7.877 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.999 -0.999 -7.136 1.00 0.00 H new ATOM 540 N ASN A 36 3.655 0.156 -8.039 1.00 0.00 N ATOM 541 CA ASN A 36 2.410 0.609 -7.430 1.00 0.00 C ATOM 542 C ASN A 36 2.656 1.141 -6.021 1.00 0.00 C ATOM 543 O ASN A 36 3.517 0.641 -5.298 1.00 0.00 O ATOM 544 CB ASN A 36 1.394 -0.535 -7.385 1.00 0.00 C ATOM 545 CG ASN A 36 -0.032 -0.037 -7.251 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.698 0.247 -8.246 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.506 0.072 -6.015 1.00 0.00 N ATOM 0 H ASN A 36 3.737 -0.857 -8.128 1.00 0.00 H new ATOM 0 HA ASN A 36 2.009 1.418 -8.040 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.483 -1.133 -8.292 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.627 -1.191 -6.547 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.459 0.403 -5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.083 -0.175 -5.219 1.00 0.00 H new ATOM 554 N PHE A 37 1.892 2.159 -5.638 1.00 0.00 N ATOM 555 CA PHE A 37 2.027 2.760 -4.316 1.00 0.00 C ATOM 556 C PHE A 37 0.772 3.545 -3.945 1.00 0.00 C ATOM 557 O PHE A 37 -0.099 3.779 -4.784 1.00 0.00 O ATOM 558 CB PHE A 37 3.249 3.680 -4.273 1.00 0.00 C ATOM 559 CG PHE A 37 4.529 2.994 -4.653 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.120 2.078 -3.796 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.143 3.264 -5.865 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.299 1.446 -4.143 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.322 2.634 -6.218 1.00 0.00 C ATOM 564 CZ PHE A 37 6.900 1.723 -5.356 1.00 0.00 C ATOM 0 H PHE A 37 1.174 2.585 -6.224 1.00 0.00 H new ATOM 0 HA PHE A 37 2.160 1.957 -3.591 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.084 4.522 -4.945 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.350 4.090 -3.268 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.654 1.856 -2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.695 3.976 -6.543 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.751 0.736 -3.466 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.790 2.854 -7.166 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.820 1.228 -5.629 1.00 0.00 H new ATOM 574 N CYS A 38 0.685 3.948 -2.682 1.00 0.00 N ATOM 575 CA CYS A 38 -0.462 4.705 -2.197 1.00 0.00 C ATOM 576 C CYS A 38 -0.183 6.205 -2.242 1.00 0.00 C ATOM 577 O CYS A 38 0.964 6.637 -2.126 1.00 0.00 O ATOM 578 CB CYS A 38 -0.812 4.284 -0.769 1.00 0.00 C ATOM 579 SG CYS A 38 0.455 4.718 0.466 1.00 0.00 S ATOM 0 H CYS A 38 1.396 3.762 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.308 4.490 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.755 4.750 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.970 3.206 -0.748 1.00 0.00 H new ATOM 0 HG CYS A 38 0.463 3.826 1.412 1.00 0.00 H new ATOM 584 N ILE A 39 -1.239 6.993 -2.412 1.00 0.00 N ATOM 585 CA ILE A 39 -1.108 8.443 -2.471 1.00 0.00 C ATOM 586 C ILE A 39 -0.044 8.939 -1.498 1.00 0.00 C ATOM 587 O ILE A 39 0.721 9.852 -1.809 1.00 0.00 O ATOM 588 CB ILE A 39 -2.443 9.143 -2.156 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.432 8.945 -3.306 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.216 10.624 -1.894 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.826 9.445 -2.997 1.00 0.00 C ATOM 0 H ILE A 39 -2.195 6.651 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.809 8.691 -3.489 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.867 8.696 -1.257 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.057 9.461 -4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.482 7.885 -3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.169 11.105 -1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.543 10.744 -1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.773 11.086 -2.776 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.473 9.272 -3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.221 8.911 -2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.790 10.512 -2.779 1.00 0.00 H new ATOM 603 N LYS A 40 0.000 8.330 -0.318 1.00 0.00 N ATOM 604 CA LYS A 40 0.971 8.706 0.702 1.00 0.00 C ATOM 605 C LYS A 40 2.392 8.404 0.238 1.00 0.00 C ATOM 606 O LYS A 40 3.306 9.204 0.441 1.00 0.00 O ATOM 607 CB LYS A 40 0.682 7.965 2.010 1.00 0.00 C ATOM 608 CG LYS A 40 -0.322 8.674 2.902 1.00 0.00 C ATOM 609 CD LYS A 40 -1.751 8.326 2.519 1.00 0.00 C ATOM 610 CE LYS A 40 -2.138 6.939 3.009 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.409 6.924 4.473 1.00 0.00 N ATOM 0 H LYS A 40 -0.626 7.573 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 40 0.883 9.779 0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.308 6.968 1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.615 7.836 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.145 8.398 3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.177 9.752 2.830 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.432 9.065 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.860 8.374 1.436 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.023 6.598 2.472 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.337 6.236 2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.783 5.993 4.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.527 7.109 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.107 7.659 4.704 1.00 0.00 H new ATOM 625 N HIS A 41 2.572 7.245 -0.388 1.00 0.00 N ATOM 626 CA HIS A 41 3.882 6.838 -0.883 1.00 0.00 C ATOM 627 C HIS A 41 3.931 6.905 -2.407 1.00 0.00 C ATOM 628 O HIS A 41 4.786 6.283 -3.037 1.00 0.00 O ATOM 629 CB HIS A 41 4.212 5.422 -0.412 1.00 0.00 C ATOM 630 CG HIS A 41 4.247 5.279 1.079 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.735 4.184 1.742 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.738 6.101 2.035 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.909 4.340 3.043 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.516 5.495 3.247 1.00 0.00 N ATOM 0 H HIS A 41 1.827 6.571 -0.564 1.00 0.00 H new ATOM 0 HA HIS A 41 4.625 7.528 -0.482 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.473 4.732 -0.818 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.179 5.129 -0.820 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.216 7.056 1.875 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.606 3.642 3.809 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.777 5.875 4.157 1.00 0.00 H new ATOM 642 N ARG A 42 3.009 7.662 -2.991 1.00 0.00 N ATOM 643 CA ARG A 42 2.946 7.807 -4.440 1.00 0.00 C ATOM 644 C ARG A 42 4.094 8.675 -4.950 1.00 0.00 C ATOM 645 O ARG A 42 4.608 8.460 -6.048 1.00 0.00 O ATOM 646 CB ARG A 42 1.607 8.419 -4.856 1.00 0.00 C ATOM 647 CG ARG A 42 1.669 9.188 -6.165 1.00 0.00 C ATOM 648 CD ARG A 42 1.807 8.252 -7.355 1.00 0.00 C ATOM 649 NE ARG A 42 2.352 8.932 -8.527 1.00 0.00 N ATOM 650 CZ ARG A 42 1.660 9.791 -9.266 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.402 10.074 -8.957 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.227 10.370 -10.318 1.00 0.00 N ATOM 0 H ARG A 42 2.295 8.185 -2.483 1.00 0.00 H new ATOM 0 HA ARG A 42 3.037 6.815 -4.883 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.866 7.624 -4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.262 9.088 -4.067 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.768 9.791 -6.277 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.513 9.878 -6.143 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.455 7.418 -7.086 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.832 7.832 -7.601 1.00 0.00 H new ATOM 0 HE ARG A 42 3.317 8.736 -8.792 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.037 9.631 -8.150 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.127 10.734 -9.527 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.195 10.155 -10.559 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.695 11.030 -10.885 1.00 0.00 H new ATOM 666 N HIS A 43 4.490 9.655 -4.145 1.00 0.00 N ATOM 667 CA HIS A 43 5.577 10.555 -4.514 1.00 0.00 C ATOM 668 C HIS A 43 6.932 9.891 -4.291 1.00 0.00 C ATOM 669 O HIS A 43 7.146 9.174 -3.313 1.00 0.00 O ATOM 670 CB HIS A 43 5.492 11.850 -3.705 1.00 0.00 C ATOM 671 CG HIS A 43 6.008 13.050 -4.438 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.332 13.435 -4.413 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.370 13.950 -5.222 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.486 14.522 -5.148 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.310 14.855 -5.651 1.00 0.00 N ATOM 0 H HIS A 43 4.075 9.846 -3.233 1.00 0.00 H new ATOM 0 HA HIS A 43 5.477 10.790 -5.574 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.454 12.025 -3.424 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.057 11.729 -2.781 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.318 13.956 -5.465 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.415 15.049 -5.310 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.130 15.654 -6.259 1.00 0.00 H new ATOM 683 N PRO A 44 7.869 10.131 -5.220 1.00 0.00 N ATOM 684 CA PRO A 44 9.219 9.565 -5.148 1.00 0.00 C ATOM 685 C PRO A 44 10.043 10.173 -4.018 1.00 0.00 C ATOM 686 O PRO A 44 11.232 9.885 -3.878 1.00 0.00 O ATOM 687 CB PRO A 44 9.828 9.923 -6.506 1.00 0.00 C ATOM 688 CG PRO A 44 9.079 11.133 -6.949 1.00 0.00 C ATOM 689 CD PRO A 44 7.683 10.975 -6.413 1.00 0.00 C ATOM 0 HA PRO A 44 9.201 8.495 -4.943 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.895 10.127 -6.420 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.716 9.105 -7.218 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.544 12.042 -6.566 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.073 11.212 -8.036 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.239 11.937 -6.159 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.024 10.502 -7.141 1.00 0.00 H new ATOM 697 N LEU A 45 9.404 11.016 -3.214 1.00 0.00 N ATOM 698 CA LEU A 45 10.078 11.665 -2.094 1.00 0.00 C ATOM 699 C LEU A 45 9.637 11.057 -0.767 1.00 0.00 C ATOM 700 O LEU A 45 10.377 11.088 0.217 1.00 0.00 O ATOM 701 CB LEU A 45 9.790 13.167 -2.102 1.00 0.00 C ATOM 702 CG LEU A 45 10.457 13.973 -3.217 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.948 15.406 -3.218 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.971 13.943 -3.064 1.00 0.00 C ATOM 0 H LEU A 45 8.420 11.266 -3.317 1.00 0.00 H new ATOM 0 HA LEU A 45 11.151 11.507 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.712 13.309 -2.173 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.103 13.582 -1.144 1.00 0.00 H new ATOM 0 HG LEU A 45 10.199 13.517 -4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.434 15.964 -4.018 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.870 15.409 -3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.175 15.873 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.429 14.522 -3.866 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.248 14.374 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.321 12.912 -3.114 1.00 0.00 H new ATOM 716 N ASP A 46 8.430 10.504 -0.747 1.00 0.00 N ATOM 717 CA ASP A 46 7.891 9.886 0.459 1.00 0.00 C ATOM 718 C ASP A 46 7.964 8.365 0.369 1.00 0.00 C ATOM 719 O ASP A 46 7.205 7.656 1.030 1.00 0.00 O ATOM 720 CB ASP A 46 6.443 10.327 0.681 1.00 0.00 C ATOM 721 CG ASP A 46 6.345 11.743 1.214 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.217 12.136 2.017 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.395 12.458 0.830 1.00 0.00 O ATOM 0 H ASP A 46 7.805 10.471 -1.553 1.00 0.00 H new ATOM 0 HA ASP A 46 8.496 10.212 1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.897 10.257 -0.260 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.961 9.644 1.381 1.00 0.00 H new ATOM 728 N HIS A 47 8.883 7.869 -0.454 1.00 0.00 N ATOM 729 CA HIS A 47 9.055 6.432 -0.631 1.00 0.00 C ATOM 730 C HIS A 47 10.424 6.118 -1.228 1.00 0.00 C ATOM 731 O HIS A 47 10.858 6.763 -2.182 1.00 0.00 O ATOM 732 CB HIS A 47 7.953 5.872 -1.531 1.00 0.00 C ATOM 733 CG HIS A 47 8.294 5.907 -2.989 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.536 6.580 -3.923 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.321 5.348 -3.671 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.081 6.433 -5.118 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.165 5.690 -4.992 1.00 0.00 N ATOM 0 H HIS A 47 9.520 8.441 -1.009 1.00 0.00 H new ATOM 0 HA HIS A 47 8.988 5.960 0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.746 4.842 -1.240 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.037 6.440 -1.367 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.687 7.109 -3.723 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.115 4.746 -3.254 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.704 6.850 -6.040 1.00 0.00 H new ATOM 745 N ASP A 48 11.098 5.124 -0.659 1.00 0.00 N ATOM 746 CA ASP A 48 12.417 4.725 -1.135 1.00 0.00 C ATOM 747 C ASP A 48 12.368 4.337 -2.609 1.00 0.00 C ATOM 748 O ASP A 48 12.299 3.156 -2.950 1.00 0.00 O ATOM 749 CB ASP A 48 12.949 3.556 -0.304 1.00 0.00 C ATOM 750 CG ASP A 48 14.029 2.775 -1.029 1.00 0.00 C ATOM 751 OD1 ASP A 48 14.914 3.412 -1.637 1.00 0.00 O ATOM 752 OD2 ASP A 48 13.988 1.528 -0.986 1.00 0.00 O ATOM 0 H ASP A 48 10.753 4.580 0.132 1.00 0.00 H new ATOM 0 HA ASP A 48 13.090 5.576 -1.024 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.348 3.935 0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.126 2.887 -0.055 1.00 0.00 H new ATOM 757 N CYS A 49 12.405 5.339 -3.481 1.00 0.00 N ATOM 758 CA CYS A 49 12.363 5.104 -4.919 1.00 0.00 C ATOM 759 C CYS A 49 13.616 4.368 -5.386 1.00 0.00 C ATOM 760 O CYS A 49 14.737 4.798 -5.119 1.00 0.00 O ATOM 761 CB CYS A 49 12.229 6.431 -5.670 1.00 0.00 C ATOM 762 SG CYS A 49 11.686 6.254 -7.400 1.00 0.00 S ATOM 0 H CYS A 49 12.464 6.322 -3.216 1.00 0.00 H new ATOM 0 HA CYS A 49 11.495 4.482 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.519 7.066 -5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.190 6.945 -5.653 1.00 0.00 H new ATOM 0 HG CYS A 49 10.895 5.228 -7.504 1.00 0.00 H new ATOM 767 N SER A 50 13.415 3.256 -6.086 1.00 0.00 N ATOM 768 CA SER A 50 14.527 2.457 -6.588 1.00 0.00 C ATOM 769 C SER A 50 15.078 3.046 -7.883 1.00 0.00 C ATOM 770 O SER A 50 16.221 3.500 -7.935 1.00 0.00 O ATOM 771 CB SER A 50 14.081 1.013 -6.821 1.00 0.00 C ATOM 772 OG SER A 50 15.195 0.140 -6.892 1.00 0.00 O ATOM 0 H SER A 50 12.493 2.888 -6.318 1.00 0.00 H new ATOM 0 HA SER A 50 15.318 2.469 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.420 0.699 -6.014 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.507 0.951 -7.746 1.00 0.00 H new ATOM 0 HG SER A 50 14.982 -0.615 -7.479 1.00 0.00 H new ATOM 778 N GLY A 51 14.256 3.036 -8.927 1.00 0.00 N ATOM 779 CA GLY A 51 14.678 3.571 -10.209 1.00 0.00 C ATOM 780 C GLY A 51 14.683 2.521 -11.302 1.00 0.00 C ATOM 781 O GLY A 51 14.335 2.808 -12.447 1.00 0.00 O ATOM 0 H GLY A 51 13.305 2.667 -8.909 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.013 4.386 -10.496 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.678 3.994 -10.111 1.00 0.00 H new