USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 155 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 15 CYS SG : rot 171:sc= 0.613 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.299 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.74 K(o=-0.52,f=-3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.0963 K(o=-0.52,f=-2.9) USER MOD Single : A 14 LYS NZ :NH3+ -169:sc=-0.00156 (180deg=-0.0964) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0.00357 K(o=0.0036,f=-1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -2.067 -4.146 -3.088 1.00 0.00 N ATOM 160 CA LYS A 14 -1.151 -4.398 -1.982 1.00 0.00 C ATOM 161 C LYS A 14 0.037 -3.442 -2.030 1.00 0.00 C ATOM 162 O LYS A 14 0.241 -2.739 -3.020 1.00 0.00 O ATOM 163 CB LYS A 14 -0.657 -5.846 -2.021 1.00 0.00 C ATOM 164 CG LYS A 14 -1.530 -6.808 -1.235 1.00 0.00 C ATOM 165 CD LYS A 14 -1.070 -6.927 0.208 1.00 0.00 C ATOM 166 CE LYS A 14 0.198 -7.759 0.323 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.066 -9.207 0.100 1.00 0.00 N ATOM 0 HA LYS A 14 -1.692 -4.230 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.609 -6.177 -3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.358 -5.885 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.565 -6.466 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.507 -7.790 -1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.892 -5.933 0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.860 -7.381 0.806 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.930 -7.407 -0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.636 -7.618 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.774 -9.758 0.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.875 -9.506 0.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.282 -9.370 -0.904 1.00 0.00 H new ATOM 181 N CYS A 15 0.818 -3.422 -0.955 1.00 0.00 N ATOM 182 CA CYS A 15 1.987 -2.554 -0.875 1.00 0.00 C ATOM 183 C CYS A 15 3.208 -3.227 -1.495 1.00 0.00 C ATOM 184 O CYS A 15 3.683 -4.249 -1.002 1.00 0.00 O ATOM 185 CB CYS A 15 2.277 -2.187 0.581 1.00 0.00 C ATOM 186 SG CYS A 15 3.245 -0.658 0.785 1.00 0.00 S ATOM 0 H CYS A 15 0.662 -3.997 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 15 1.772 -1.644 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.331 -2.079 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.815 -3.010 1.052 1.00 0.00 H new ATOM 0 HG CYS A 15 3.272 -0.326 2.042 1.00 0.00 H new ATOM 191 N MET A 16 3.711 -2.645 -2.579 1.00 0.00 N ATOM 192 CA MET A 16 4.877 -3.187 -3.266 1.00 0.00 C ATOM 193 C MET A 16 6.163 -2.575 -2.719 1.00 0.00 C ATOM 194 O MET A 16 7.248 -2.815 -3.248 1.00 0.00 O ATOM 195 CB MET A 16 4.776 -2.929 -4.770 1.00 0.00 C ATOM 196 CG MET A 16 3.589 -3.617 -5.426 1.00 0.00 C ATOM 197 SD MET A 16 3.579 -3.426 -7.219 1.00 0.00 S ATOM 198 CE MET A 16 1.843 -3.681 -7.577 1.00 0.00 C ATOM 0 H MET A 16 3.329 -1.798 -3.000 1.00 0.00 H new ATOM 0 HA MET A 16 4.903 -4.262 -3.090 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.704 -1.855 -4.942 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.693 -3.268 -5.251 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.606 -4.678 -5.178 1.00 0.00 H new ATOM 0 HG3 MET A 16 2.665 -3.209 -5.016 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.676 -3.594 -8.651 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.545 -4.675 -7.243 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.250 -2.930 -7.056 1.00 0.00 H new ATOM 208 N GLU A 17 6.033 -1.785 -1.658 1.00 0.00 N ATOM 209 CA GLU A 17 7.185 -1.139 -1.042 1.00 0.00 C ATOM 210 C GLU A 17 7.750 -1.995 0.088 1.00 0.00 C ATOM 211 O GLU A 17 8.938 -2.318 0.104 1.00 0.00 O ATOM 212 CB GLU A 17 6.798 0.241 -0.506 1.00 0.00 C ATOM 213 CG GLU A 17 6.308 1.196 -1.581 1.00 0.00 C ATOM 214 CD GLU A 17 6.609 2.646 -1.255 1.00 0.00 C ATOM 215 OE1 GLU A 17 7.746 2.934 -0.825 1.00 0.00 O ATOM 216 OE2 GLU A 17 5.708 3.493 -1.429 1.00 0.00 O ATOM 0 H GLU A 17 5.142 -1.577 -1.208 1.00 0.00 H new ATOM 0 HA GLU A 17 7.954 -1.022 -1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.018 0.124 0.247 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.660 0.682 -0.006 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.774 0.937 -2.532 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.233 1.072 -1.709 1.00 0.00 H new ATOM 223 N CYS A 18 6.889 -2.359 1.033 1.00 0.00 N ATOM 224 CA CYS A 18 7.300 -3.176 2.168 1.00 0.00 C ATOM 225 C CYS A 18 6.786 -4.606 2.023 1.00 0.00 C ATOM 226 O CYS A 18 7.522 -5.567 2.243 1.00 0.00 O ATOM 227 CB CYS A 18 6.785 -2.568 3.474 1.00 0.00 C ATOM 228 SG CYS A 18 4.970 -2.579 3.636 1.00 0.00 S ATOM 0 H CYS A 18 5.902 -2.101 1.035 1.00 0.00 H new ATOM 0 HA CYS A 18 8.389 -3.200 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.217 -3.115 4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.139 -1.540 3.548 1.00 0.00 H new ATOM 0 HG CYS A 18 4.441 -1.935 2.638 1.00 0.00 H new ATOM 233 N GLY A 19 5.516 -4.738 1.651 1.00 0.00 N ATOM 234 CA GLY A 19 4.926 -6.052 1.482 1.00 0.00 C ATOM 235 C GLY A 19 4.148 -6.500 2.704 1.00 0.00 C ATOM 236 O GLY A 19 4.584 -7.388 3.436 1.00 0.00 O ATOM 0 H GLY A 19 4.886 -3.958 1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.263 -6.041 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.713 -6.776 1.271 1.00 0.00 H new ATOM 240 N LYS A 20 2.993 -5.882 2.926 1.00 0.00 N ATOM 241 CA LYS A 20 2.151 -6.220 4.068 1.00 0.00 C ATOM 242 C LYS A 20 0.708 -6.448 3.631 1.00 0.00 C ATOM 243 O LYS A 20 0.258 -5.894 2.629 1.00 0.00 O ATOM 244 CB LYS A 20 2.208 -5.107 5.117 1.00 0.00 C ATOM 245 CG LYS A 20 1.882 -5.580 6.523 1.00 0.00 C ATOM 246 CD LYS A 20 1.881 -4.427 7.513 1.00 0.00 C ATOM 247 CE LYS A 20 2.222 -4.898 8.918 1.00 0.00 C ATOM 248 NZ LYS A 20 1.015 -5.369 9.653 1.00 0.00 N ATOM 0 H LYS A 20 2.618 -5.144 2.330 1.00 0.00 H new ATOM 0 HA LYS A 20 2.530 -7.143 4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.205 -4.666 5.113 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.509 -4.319 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.906 -6.065 6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.611 -6.328 6.835 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.602 -3.673 7.196 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.901 -3.950 7.516 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.952 -5.706 8.863 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.689 -4.083 9.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.289 -5.682 10.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.329 -4.591 9.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.583 -6.163 9.139 1.00 0.00 H new ATOM 262 N ALA A 21 -0.014 -7.266 4.391 1.00 0.00 N ATOM 263 CA ALA A 21 -1.407 -7.564 4.084 1.00 0.00 C ATOM 264 C ALA A 21 -2.335 -6.498 4.656 1.00 0.00 C ATOM 265 O ALA A 21 -2.144 -6.032 5.779 1.00 0.00 O ATOM 266 CB ALA A 21 -1.784 -8.937 4.620 1.00 0.00 C ATOM 0 H ALA A 21 0.344 -7.734 5.224 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.522 -7.565 3.000 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.827 -9.146 4.383 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.149 -9.694 4.160 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.646 -8.956 5.701 1.00 0.00 H new ATOM 272 N PHE A 22 -3.340 -6.114 3.875 1.00 0.00 N ATOM 273 CA PHE A 22 -4.297 -5.101 4.304 1.00 0.00 C ATOM 274 C PHE A 22 -5.726 -5.537 3.992 1.00 0.00 C ATOM 275 O PHE A 22 -5.975 -6.226 3.004 1.00 0.00 O ATOM 276 CB PHE A 22 -3.999 -3.765 3.620 1.00 0.00 C ATOM 277 CG PHE A 22 -2.623 -3.237 3.911 1.00 0.00 C ATOM 278 CD1 PHE A 22 -1.529 -3.677 3.183 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.424 -2.301 4.913 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.262 -3.192 3.448 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.160 -1.813 5.182 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.077 -2.260 4.450 1.00 0.00 C ATOM 0 H PHE A 22 -3.512 -6.489 2.942 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.200 -4.979 5.383 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.114 -3.884 2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.737 -3.029 3.940 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.668 -4.407 2.400 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.266 -1.949 5.490 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.582 -3.542 2.872 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.018 -1.082 5.964 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.912 -1.881 4.661 1.00 0.00 H new ATOM 292 N GLY A 23 -6.662 -5.129 4.844 1.00 0.00 N ATOM 293 CA GLY A 23 -8.054 -5.486 4.644 1.00 0.00 C ATOM 294 C GLY A 23 -8.834 -4.402 3.928 1.00 0.00 C ATOM 295 O GLY A 23 -9.517 -4.669 2.939 1.00 0.00 O ATOM 0 H GLY A 23 -6.481 -4.558 5.669 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.110 -6.410 4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.517 -5.684 5.610 1.00 0.00 H new ATOM 299 N ASP A 24 -8.734 -3.175 4.428 1.00 0.00 N ATOM 300 CA ASP A 24 -9.436 -2.046 3.829 1.00 0.00 C ATOM 301 C ASP A 24 -8.459 -1.106 3.131 1.00 0.00 C ATOM 302 O ASP A 24 -7.432 -0.731 3.696 1.00 0.00 O ATOM 303 CB ASP A 24 -10.222 -1.283 4.897 1.00 0.00 C ATOM 304 CG ASP A 24 -11.363 -2.100 5.471 1.00 0.00 C ATOM 305 OD1 ASP A 24 -11.254 -3.344 5.481 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.364 -1.496 5.909 1.00 0.00 O ATOM 0 H ASP A 24 -8.174 -2.937 5.246 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.131 -2.435 3.085 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.547 -0.992 5.702 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.618 -0.364 4.465 1.00 0.00 H new ATOM 311 N ASN A 25 -8.784 -0.731 1.898 1.00 0.00 N ATOM 312 CA ASN A 25 -7.934 0.164 1.122 1.00 0.00 C ATOM 313 C ASN A 25 -7.610 1.428 1.912 1.00 0.00 C ATOM 314 O ASN A 25 -6.462 1.872 1.950 1.00 0.00 O ATOM 315 CB ASN A 25 -8.616 0.533 -0.197 1.00 0.00 C ATOM 316 CG ASN A 25 -9.327 -0.647 -0.831 1.00 0.00 C ATOM 317 OD1 ASN A 25 -10.498 -0.904 -0.550 1.00 0.00 O ATOM 318 ND2 ASN A 25 -8.620 -1.370 -1.691 1.00 0.00 N ATOM 0 H ASN A 25 -9.630 -1.033 1.415 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.001 -0.357 0.907 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.334 1.334 -0.020 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.871 0.921 -0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.045 -2.176 -2.150 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.652 -1.119 -1.893 1.00 0.00 H new ATOM 325 N SER A 26 -8.629 2.004 2.541 1.00 0.00 N ATOM 326 CA SER A 26 -8.454 3.219 3.328 1.00 0.00 C ATOM 327 C SER A 26 -7.163 3.160 4.138 1.00 0.00 C ATOM 328 O SER A 26 -6.373 4.104 4.138 1.00 0.00 O ATOM 329 CB SER A 26 -9.648 3.422 4.263 1.00 0.00 C ATOM 330 OG SER A 26 -9.798 4.789 4.609 1.00 0.00 O ATOM 0 H SER A 26 -9.585 1.649 2.521 1.00 0.00 H new ATOM 0 HA SER A 26 -8.392 4.063 2.641 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.557 3.064 3.780 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.512 2.828 5.166 1.00 0.00 H new ATOM 0 HG SER A 26 -10.569 4.893 5.206 1.00 0.00 H new ATOM 336 N SER A 27 -6.956 2.043 4.829 1.00 0.00 N ATOM 337 CA SER A 27 -5.763 1.861 5.648 1.00 0.00 C ATOM 338 C SER A 27 -4.499 2.041 4.813 1.00 0.00 C ATOM 339 O SER A 27 -3.566 2.735 5.220 1.00 0.00 O ATOM 340 CB SER A 27 -5.769 0.474 6.293 1.00 0.00 C ATOM 341 OG SER A 27 -6.449 0.493 7.536 1.00 0.00 O ATOM 0 H SER A 27 -7.599 1.251 4.838 1.00 0.00 H new ATOM 0 HA SER A 27 -5.771 2.618 6.432 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.249 -0.240 5.623 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.744 0.134 6.441 1.00 0.00 H new ATOM 0 HG SER A 27 -6.441 -0.405 7.927 1.00 0.00 H new ATOM 347 N CYS A 28 -4.475 1.411 3.643 1.00 0.00 N ATOM 348 CA CYS A 28 -3.326 1.499 2.750 1.00 0.00 C ATOM 349 C CYS A 28 -2.997 2.954 2.429 1.00 0.00 C ATOM 350 O CYS A 28 -1.846 3.296 2.155 1.00 0.00 O ATOM 351 CB CYS A 28 -3.597 0.728 1.457 1.00 0.00 C ATOM 352 SG CYS A 28 -2.106 0.279 0.539 1.00 0.00 S ATOM 0 H CYS A 28 -5.239 0.834 3.291 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.469 1.054 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.150 -0.180 1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.238 1.331 0.815 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.438 -0.371 -0.537 1.00 0.00 H new ATOM 358 N THR A 29 -4.016 3.807 2.464 1.00 0.00 N ATOM 359 CA THR A 29 -3.836 5.224 2.175 1.00 0.00 C ATOM 360 C THR A 29 -2.856 5.865 3.151 1.00 0.00 C ATOM 361 O THR A 29 -1.835 6.419 2.744 1.00 0.00 O ATOM 362 CB THR A 29 -5.175 5.984 2.237 1.00 0.00 C ATOM 363 OG1 THR A 29 -6.175 5.275 1.497 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.025 7.391 1.677 1.00 0.00 C ATOM 0 H THR A 29 -4.974 3.541 2.690 1.00 0.00 H new ATOM 0 HA THR A 29 -3.434 5.291 1.164 1.00 0.00 H new ATOM 0 HB THR A 29 -5.479 6.056 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.023 5.763 1.543 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.983 7.908 1.731 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.284 7.938 2.260 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.700 7.336 0.638 1.00 0.00 H new ATOM 372 N GLN A 30 -3.172 5.784 4.439 1.00 0.00 N ATOM 373 CA GLN A 30 -2.318 6.357 5.472 1.00 0.00 C ATOM 374 C GLN A 30 -1.005 5.587 5.582 1.00 0.00 C ATOM 375 O GLN A 30 -0.021 6.092 6.124 1.00 0.00 O ATOM 376 CB GLN A 30 -3.039 6.352 6.821 1.00 0.00 C ATOM 377 CG GLN A 30 -3.276 4.958 7.379 1.00 0.00 C ATOM 378 CD GLN A 30 -3.363 4.942 8.893 1.00 0.00 C ATOM 379 OE1 GLN A 30 -2.478 4.421 9.572 1.00 0.00 O ATOM 380 NE2 GLN A 30 -4.434 5.515 9.430 1.00 0.00 N ATOM 0 H GLN A 30 -4.013 5.327 4.792 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.093 7.386 5.192 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.454 6.927 7.539 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.998 6.859 6.713 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.199 4.556 6.962 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.468 4.300 7.058 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.143 5.935 8.829 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.547 5.535 10.443 1.00 0.00 H new ATOM 389 N HIS A 31 -0.998 4.363 5.064 1.00 0.00 N ATOM 390 CA HIS A 31 0.194 3.524 5.103 1.00 0.00 C ATOM 391 C HIS A 31 1.113 3.829 3.923 1.00 0.00 C ATOM 392 O HIS A 31 2.268 3.405 3.899 1.00 0.00 O ATOM 393 CB HIS A 31 -0.196 2.046 5.090 1.00 0.00 C ATOM 394 CG HIS A 31 0.964 1.121 4.884 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.706 0.600 5.923 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.508 0.623 3.749 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.657 -0.176 5.436 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.558 -0.180 4.119 1.00 0.00 N ATOM 0 H HIS A 31 -1.804 3.930 4.613 1.00 0.00 H new ATOM 0 HA HIS A 31 0.731 3.743 6.026 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.683 1.799 6.033 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.928 1.879 4.300 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.545 0.785 6.913 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.177 0.821 2.740 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.391 -0.716 6.016 1.00 0.00 H new ATOM 406 N GLN A 32 0.591 4.566 2.948 1.00 0.00 N ATOM 407 CA GLN A 32 1.364 4.927 1.766 1.00 0.00 C ATOM 408 C GLN A 32 2.138 6.220 1.995 1.00 0.00 C ATOM 409 O GLN A 32 3.350 6.275 1.786 1.00 0.00 O ATOM 410 CB GLN A 32 0.443 5.078 0.554 1.00 0.00 C ATOM 411 CG GLN A 32 1.147 4.863 -0.776 1.00 0.00 C ATOM 412 CD GLN A 32 0.177 4.633 -1.918 1.00 0.00 C ATOM 413 OE1 GLN A 32 -0.415 5.576 -2.445 1.00 0.00 O ATOM 414 NE2 GLN A 32 0.010 3.375 -2.309 1.00 0.00 N ATOM 0 H GLN A 32 -0.364 4.925 2.953 1.00 0.00 H new ATOM 0 HA GLN A 32 2.079 4.127 1.573 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.377 4.366 0.641 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.002 6.075 0.565 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.767 5.732 -1.000 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.816 4.007 -0.694 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.521 2.624 -1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.629 3.159 -3.074 1.00 0.00 H new ATOM 423 N ARG A 33 1.431 7.259 2.427 1.00 0.00 N ATOM 424 CA ARG A 33 2.051 8.553 2.683 1.00 0.00 C ATOM 425 C ARG A 33 3.186 8.421 3.694 1.00 0.00 C ATOM 426 O ARG A 33 4.143 9.197 3.675 1.00 0.00 O ATOM 427 CB ARG A 33 1.010 9.550 3.196 1.00 0.00 C ATOM 428 CG ARG A 33 0.580 9.296 4.632 1.00 0.00 C ATOM 429 CD ARG A 33 -0.349 10.389 5.136 1.00 0.00 C ATOM 430 NE ARG A 33 -1.699 10.252 4.596 1.00 0.00 N ATOM 431 CZ ARG A 33 -2.071 10.733 3.415 1.00 0.00 C ATOM 432 NH1 ARG A 33 -1.198 11.380 2.654 1.00 0.00 N ATOM 433 NH2 ARG A 33 -3.318 10.568 2.992 1.00 0.00 N ATOM 0 H ARG A 33 0.427 7.230 2.607 1.00 0.00 H new ATOM 0 HA ARG A 33 2.464 8.921 1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.417 10.558 3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.133 9.511 2.550 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.078 8.331 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.460 9.241 5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.389 10.357 6.225 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.055 11.363 4.860 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.395 9.760 5.157 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.239 11.509 2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.486 11.748 1.748 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.992 10.071 3.574 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.602 10.938 2.085 1.00 0.00 H new ATOM 447 N LEU A 34 3.074 7.434 4.576 1.00 0.00 N ATOM 448 CA LEU A 34 4.090 7.200 5.597 1.00 0.00 C ATOM 449 C LEU A 34 5.400 6.741 4.965 1.00 0.00 C ATOM 450 O LEU A 34 6.481 7.168 5.372 1.00 0.00 O ATOM 451 CB LEU A 34 3.601 6.155 6.601 1.00 0.00 C ATOM 452 CG LEU A 34 3.884 4.696 6.243 1.00 0.00 C ATOM 453 CD1 LEU A 34 5.337 4.348 6.530 1.00 0.00 C ATOM 454 CD2 LEU A 34 2.951 3.768 7.007 1.00 0.00 C ATOM 0 H LEU A 34 2.290 6.783 4.605 1.00 0.00 H new ATOM 0 HA LEU A 34 4.269 8.140 6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.059 6.366 7.567 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.525 6.275 6.725 1.00 0.00 H new ATOM 0 HG LEU A 34 3.703 4.562 5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.520 3.306 6.269 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.989 4.990 5.938 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.545 4.499 7.589 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.167 2.734 6.739 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.099 3.904 8.078 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.917 4.000 6.751 1.00 0.00 H new ATOM 466 N HIS A 35 5.296 5.870 3.966 1.00 0.00 N ATOM 467 CA HIS A 35 6.473 5.356 3.275 1.00 0.00 C ATOM 468 C HIS A 35 7.279 6.492 2.653 1.00 0.00 C ATOM 469 O HIS A 35 8.510 6.487 2.689 1.00 0.00 O ATOM 470 CB HIS A 35 6.060 4.357 2.194 1.00 0.00 C ATOM 471 CG HIS A 35 5.985 2.943 2.681 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.755 2.463 3.720 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.224 1.903 2.267 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.472 1.189 3.923 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.546 0.824 3.054 1.00 0.00 N ATOM 0 H HIS A 35 4.409 5.506 3.617 1.00 0.00 H new ATOM 0 HA HIS A 35 7.100 4.849 4.008 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.088 4.647 1.795 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.771 4.411 1.370 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.499 1.919 1.467 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.921 0.554 4.672 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.137 -0.107 2.980 1.00 0.00 H new