USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 -11:sc= 0.666 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -1.35 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.566 K(o=-4.8,f=-10!) USER MOD Set 1.4: A 32 GLN : amide:sc= -3.71! C(o=-4.8!,f=-4.8!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.01 X(o=-4.8,f=-4.9) USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= -1.5! (180deg=-3.49!) USER MOD Single : A 16 ASN : amide:sc= -0.267 K(o=-0.27,f=-2.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0.104 X(o=0.1,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -112:sc= 0.296 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -33:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.631 -8.593 -5.885 1.00 0.00 N ATOM 128 CA LEU A 12 -3.146 -7.692 -6.911 1.00 0.00 C ATOM 129 C LEU A 12 -2.312 -6.417 -6.985 1.00 0.00 C ATOM 130 O LEU A 12 -2.179 -5.810 -8.048 1.00 0.00 O ATOM 131 CB LEU A 12 -4.607 -7.343 -6.625 1.00 0.00 C ATOM 132 CG LEU A 12 -5.059 -7.486 -5.171 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.983 -8.939 -4.729 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.216 -6.605 -4.262 1.00 0.00 C ATOM 0 HA LEU A 12 -3.082 -8.202 -7.872 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.782 -6.314 -6.939 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.240 -7.978 -7.245 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.097 -7.160 -5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.308 -9.021 -3.692 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.630 -9.546 -5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.956 -9.293 -4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.552 -6.719 -3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.169 -6.900 -4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.322 -5.563 -4.565 1.00 0.00 H new ATOM 146 N PHE A 13 -1.749 -6.018 -5.849 1.00 0.00 N ATOM 147 CA PHE A 13 -0.927 -4.815 -5.784 1.00 0.00 C ATOM 148 C PHE A 13 0.361 -5.078 -5.008 1.00 0.00 C ATOM 149 O PHE A 13 0.333 -5.617 -3.901 1.00 0.00 O ATOM 150 CB PHE A 13 -1.706 -3.673 -5.130 1.00 0.00 C ATOM 151 CG PHE A 13 -3.153 -3.627 -5.531 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.516 -3.667 -6.868 1.00 0.00 C ATOM 153 CD2 PHE A 13 -4.149 -3.545 -4.572 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.847 -3.624 -7.240 1.00 0.00 C ATOM 155 CE2 PHE A 13 -5.481 -3.502 -4.938 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.830 -3.543 -6.274 1.00 0.00 C ATOM 0 H PHE A 13 -1.847 -6.510 -4.961 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.665 -4.529 -6.803 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.641 -3.773 -4.047 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.235 -2.726 -5.392 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.751 -3.732 -7.627 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.882 -3.514 -3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.117 -3.654 -8.285 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.248 -3.436 -4.181 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.870 -3.512 -6.562 1.00 0.00 H new ATOM 166 N LYS A 14 1.488 -4.694 -5.597 1.00 0.00 N ATOM 167 CA LYS A 14 2.787 -4.886 -4.962 1.00 0.00 C ATOM 168 C LYS A 14 3.661 -3.647 -5.126 1.00 0.00 C ATOM 169 O LYS A 14 3.603 -2.965 -6.150 1.00 0.00 O ATOM 170 CB LYS A 14 3.494 -6.105 -5.560 1.00 0.00 C ATOM 171 CG LYS A 14 4.390 -6.833 -4.573 1.00 0.00 C ATOM 172 CD LYS A 14 5.565 -7.497 -5.271 1.00 0.00 C ATOM 173 CE LYS A 14 6.604 -6.475 -5.707 1.00 0.00 C ATOM 174 NZ LYS A 14 6.300 -5.915 -7.053 1.00 0.00 N ATOM 0 H LYS A 14 1.529 -4.248 -6.513 1.00 0.00 H new ATOM 0 HA LYS A 14 2.622 -5.054 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.744 -6.800 -5.938 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.092 -5.785 -6.413 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.759 -6.129 -3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.809 -7.586 -4.040 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.026 -8.222 -4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.208 -8.049 -6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.646 -5.666 -4.978 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.589 -6.942 -5.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.166 -5.908 -7.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.579 -6.502 -7.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.943 -4.943 -6.952 1.00 0.00 H new ATOM 188 N CYS A 15 4.471 -3.362 -4.112 1.00 0.00 N ATOM 189 CA CYS A 15 5.358 -2.205 -4.144 1.00 0.00 C ATOM 190 C CYS A 15 6.708 -2.572 -4.754 1.00 0.00 C ATOM 191 O CYS A 15 7.375 -3.501 -4.299 1.00 0.00 O ATOM 192 CB CYS A 15 5.558 -1.651 -2.732 1.00 0.00 C ATOM 193 SG CYS A 15 5.860 0.144 -2.673 1.00 0.00 S ATOM 0 H CYS A 15 4.532 -3.916 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 15 4.894 -1.439 -4.766 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.675 -1.880 -2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.399 -2.166 -2.267 1.00 0.00 H new ATOM 0 HG CYS A 15 6.085 0.586 -3.875 1.00 0.00 H new ATOM 198 N ASN A 16 7.104 -1.835 -5.786 1.00 0.00 N ATOM 199 CA ASN A 16 8.374 -2.082 -6.459 1.00 0.00 C ATOM 200 C ASN A 16 9.521 -1.388 -5.730 1.00 0.00 C ATOM 201 O ASN A 16 10.518 -1.007 -6.342 1.00 0.00 O ATOM 202 CB ASN A 16 8.310 -1.598 -7.909 1.00 0.00 C ATOM 203 CG ASN A 16 7.128 -2.179 -8.660 1.00 0.00 C ATOM 204 OD1 ASN A 16 5.975 -1.984 -8.273 1.00 0.00 O ATOM 205 ND2 ASN A 16 7.409 -2.897 -9.741 1.00 0.00 N ATOM 0 H ASN A 16 6.564 -1.062 -6.175 1.00 0.00 H new ATOM 0 HA ASN A 16 8.558 -3.156 -6.449 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.247 -0.510 -7.924 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.232 -1.871 -8.421 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.655 -3.313 -10.287 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.379 -3.033 -10.025 1.00 0.00 H new ATOM 212 N GLU A 17 9.370 -1.228 -4.419 1.00 0.00 N ATOM 213 CA GLU A 17 10.393 -0.580 -3.607 1.00 0.00 C ATOM 214 C GLU A 17 10.647 -1.364 -2.323 1.00 0.00 C ATOM 215 O GLU A 17 11.791 -1.530 -1.899 1.00 0.00 O ATOM 216 CB GLU A 17 9.975 0.853 -3.268 1.00 0.00 C ATOM 217 CG GLU A 17 9.539 1.662 -4.478 1.00 0.00 C ATOM 218 CD GLU A 17 10.687 2.422 -5.114 1.00 0.00 C ATOM 219 OE1 GLU A 17 11.503 1.788 -5.814 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.767 3.652 -4.912 1.00 0.00 O ATOM 0 H GLU A 17 8.550 -1.538 -3.897 1.00 0.00 H new ATOM 0 HA GLU A 17 11.317 -0.555 -4.185 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.158 0.823 -2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.809 1.361 -2.783 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.096 0.994 -5.217 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.763 2.366 -4.179 1.00 0.00 H new ATOM 227 N CYS A 18 9.572 -1.845 -1.708 1.00 0.00 N ATOM 228 CA CYS A 18 9.676 -2.612 -0.472 1.00 0.00 C ATOM 229 C CYS A 18 8.915 -3.930 -0.584 1.00 0.00 C ATOM 230 O CYS A 18 8.576 -4.552 0.423 1.00 0.00 O ATOM 231 CB CYS A 18 9.135 -1.797 0.705 1.00 0.00 C ATOM 232 SG CYS A 18 7.345 -1.473 0.625 1.00 0.00 S ATOM 0 H CYS A 18 8.618 -1.717 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 18 10.729 -2.834 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.356 -2.326 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.664 -0.845 0.747 1.00 0.00 H new ATOM 0 HG CYS A 18 7.054 -0.924 -0.517 1.00 0.00 H new ATOM 237 N LYS A 19 8.651 -4.351 -1.816 1.00 0.00 N ATOM 238 CA LYS A 19 7.932 -5.596 -2.062 1.00 0.00 C ATOM 239 C LYS A 19 6.823 -5.796 -1.035 1.00 0.00 C ATOM 240 O LYS A 19 6.667 -6.882 -0.477 1.00 0.00 O ATOM 241 CB LYS A 19 8.898 -6.782 -2.023 1.00 0.00 C ATOM 242 CG LYS A 19 10.182 -6.547 -2.800 1.00 0.00 C ATOM 243 CD LYS A 19 9.908 -6.335 -4.279 1.00 0.00 C ATOM 244 CE LYS A 19 11.189 -6.391 -5.097 1.00 0.00 C ATOM 245 NZ LYS A 19 11.979 -5.135 -4.977 1.00 0.00 N ATOM 0 H LYS A 19 8.924 -3.848 -2.660 1.00 0.00 H new ATOM 0 HA LYS A 19 7.479 -5.536 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.147 -7.003 -0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.396 -7.662 -2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.698 -5.676 -2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.848 -7.400 -2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.215 -7.097 -4.634 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.423 -5.370 -4.426 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.795 -7.234 -4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.944 -6.567 -6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.844 -5.213 -5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.410 -4.333 -5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.235 -4.980 -3.981 1.00 0.00 H new ATOM 259 N LYS A 20 6.052 -4.741 -0.790 1.00 0.00 N ATOM 260 CA LYS A 20 4.955 -4.800 0.168 1.00 0.00 C ATOM 261 C LYS A 20 3.608 -4.710 -0.541 1.00 0.00 C ATOM 262 O LYS A 20 3.502 -4.135 -1.625 1.00 0.00 O ATOM 263 CB LYS A 20 5.082 -3.669 1.191 1.00 0.00 C ATOM 264 CG LYS A 20 4.111 -3.788 2.353 1.00 0.00 C ATOM 265 CD LYS A 20 4.273 -2.640 3.335 1.00 0.00 C ATOM 266 CE LYS A 20 5.478 -2.846 4.240 1.00 0.00 C ATOM 267 NZ LYS A 20 5.596 -1.768 5.260 1.00 0.00 N ATOM 0 H LYS A 20 6.167 -3.834 -1.243 1.00 0.00 H new ATOM 0 HA LYS A 20 5.010 -5.757 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.100 -3.654 1.579 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.919 -2.716 0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.089 -3.802 1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.273 -4.735 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.384 -1.704 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.372 -2.549 3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.396 -3.811 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.385 -2.875 3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.429 -1.945 5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.700 -0.849 4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.742 -1.756 5.853 1.00 0.00 H new ATOM 281 N THR A 21 2.578 -5.280 0.078 1.00 0.00 N ATOM 282 CA THR A 21 1.238 -5.263 -0.494 1.00 0.00 C ATOM 283 C THR A 21 0.229 -4.676 0.487 1.00 0.00 C ATOM 284 O THR A 21 0.541 -4.458 1.657 1.00 0.00 O ATOM 285 CB THR A 21 0.782 -6.677 -0.898 1.00 0.00 C ATOM 286 OG1 THR A 21 0.727 -7.523 0.257 1.00 0.00 O ATOM 287 CG2 THR A 21 1.726 -7.278 -1.928 1.00 0.00 C ATOM 0 H THR A 21 2.647 -5.759 0.976 1.00 0.00 H new ATOM 0 HA THR A 21 1.282 -4.636 -1.384 1.00 0.00 H new ATOM 0 HB THR A 21 -0.211 -6.601 -1.340 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.435 -8.420 -0.008 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.383 -8.277 -2.197 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.743 -6.648 -2.817 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.730 -7.340 -1.509 1.00 0.00 H new ATOM 295 N PHE A 22 -0.982 -4.423 0.002 1.00 0.00 N ATOM 296 CA PHE A 22 -2.037 -3.861 0.836 1.00 0.00 C ATOM 297 C PHE A 22 -3.408 -4.362 0.391 1.00 0.00 C ATOM 298 O PHE A 22 -3.684 -4.473 -0.804 1.00 0.00 O ATOM 299 CB PHE A 22 -1.999 -2.332 0.783 1.00 0.00 C ATOM 300 CG PHE A 22 -0.695 -1.749 1.247 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.407 -1.727 0.407 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.571 -1.223 2.522 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.608 -1.190 0.830 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.628 -0.684 2.951 1.00 0.00 C ATOM 305 CZ PHE A 22 1.719 -0.669 2.104 1.00 0.00 C ATOM 0 H PHE A 22 -1.257 -4.598 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.866 -4.187 1.862 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.190 -2.007 -0.240 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.805 -1.935 1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.326 -2.134 -0.590 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.420 -1.234 3.189 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.459 -1.178 0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.711 -0.275 3.947 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.657 -0.251 2.438 1.00 0.00 H new ATOM 315 N THR A 23 -4.265 -4.666 1.362 1.00 0.00 N ATOM 316 CA THR A 23 -5.605 -5.158 1.072 1.00 0.00 C ATOM 317 C THR A 23 -6.179 -4.489 -0.173 1.00 0.00 C ATOM 318 O THR A 23 -6.849 -5.132 -0.980 1.00 0.00 O ATOM 319 CB THR A 23 -6.560 -4.917 2.256 1.00 0.00 C ATOM 320 OG1 THR A 23 -6.019 -5.497 3.448 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.932 -5.511 1.974 1.00 0.00 C ATOM 0 H THR A 23 -4.054 -4.580 2.356 1.00 0.00 H new ATOM 0 HA THR A 23 -5.517 -6.230 0.898 1.00 0.00 H new ATOM 0 HB THR A 23 -6.669 -3.841 2.393 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.631 -5.338 4.196 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.589 -5.328 2.824 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.354 -5.046 1.083 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.837 -6.585 1.813 1.00 0.00 H new ATOM 329 N GLN A 24 -5.911 -3.196 -0.321 1.00 0.00 N ATOM 330 CA GLN A 24 -6.401 -2.441 -1.468 1.00 0.00 C ATOM 331 C GLN A 24 -5.274 -1.646 -2.118 1.00 0.00 C ATOM 332 O GLN A 24 -4.197 -1.491 -1.542 1.00 0.00 O ATOM 333 CB GLN A 24 -7.526 -1.497 -1.041 1.00 0.00 C ATOM 334 CG GLN A 24 -8.741 -2.214 -0.475 1.00 0.00 C ATOM 335 CD GLN A 24 -9.705 -2.668 -1.553 1.00 0.00 C ATOM 336 OE1 GLN A 24 -10.512 -1.882 -2.051 1.00 0.00 O ATOM 337 NE2 GLN A 24 -9.627 -3.942 -1.920 1.00 0.00 N ATOM 0 H GLN A 24 -5.357 -2.649 0.339 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.789 -3.150 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.143 -0.804 -0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.834 -0.901 -1.900 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.412 -3.079 0.101 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.261 -1.550 0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.943 -4.558 -1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.251 -4.304 -2.641 1.00 0.00 H new ATOM 346 N SER A 25 -5.528 -1.144 -3.323 1.00 0.00 N ATOM 347 CA SER A 25 -4.533 -0.369 -4.054 1.00 0.00 C ATOM 348 C SER A 25 -4.364 1.016 -3.437 1.00 0.00 C ATOM 349 O SER A 25 -3.245 1.457 -3.172 1.00 0.00 O ATOM 350 CB SER A 25 -4.936 -0.239 -5.524 1.00 0.00 C ATOM 351 OG SER A 25 -3.987 0.525 -6.247 1.00 0.00 O ATOM 0 H SER A 25 -6.415 -1.261 -3.813 1.00 0.00 H new ATOM 0 HA SER A 25 -3.580 -0.895 -3.991 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.025 -1.230 -5.969 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.917 0.231 -5.595 1.00 0.00 H new ATOM 0 HG SER A 25 -4.267 0.592 -7.184 1.00 0.00 H new ATOM 357 N SER A 26 -5.483 1.698 -3.212 1.00 0.00 N ATOM 358 CA SER A 26 -5.459 3.035 -2.630 1.00 0.00 C ATOM 359 C SER A 26 -4.420 3.125 -1.517 1.00 0.00 C ATOM 360 O SER A 26 -3.715 4.126 -1.390 1.00 0.00 O ATOM 361 CB SER A 26 -6.841 3.401 -2.085 1.00 0.00 C ATOM 362 OG SER A 26 -7.715 3.792 -3.130 1.00 0.00 O ATOM 0 H SER A 26 -6.417 1.347 -3.424 1.00 0.00 H new ATOM 0 HA SER A 26 -5.187 3.741 -3.414 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.263 2.548 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.747 4.212 -1.363 1.00 0.00 H new ATOM 0 HG SER A 26 -8.592 4.019 -2.755 1.00 0.00 H new ATOM 368 N SER A 27 -4.332 2.071 -0.712 1.00 0.00 N ATOM 369 CA SER A 27 -3.382 2.031 0.394 1.00 0.00 C ATOM 370 C SER A 27 -1.947 2.039 -0.122 1.00 0.00 C ATOM 371 O SER A 27 -1.090 2.752 0.403 1.00 0.00 O ATOM 372 CB SER A 27 -3.620 0.788 1.254 1.00 0.00 C ATOM 373 OG SER A 27 -3.173 0.993 2.583 1.00 0.00 O ATOM 0 H SER A 27 -4.907 1.234 -0.805 1.00 0.00 H new ATOM 0 HA SER A 27 -3.535 2.921 1.004 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.682 0.543 1.258 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.098 -0.064 0.819 1.00 0.00 H new ATOM 0 HG SER A 27 -2.400 0.418 2.760 1.00 0.00 H new ATOM 379 N LEU A 28 -1.691 1.242 -1.153 1.00 0.00 N ATOM 380 CA LEU A 28 -0.359 1.156 -1.742 1.00 0.00 C ATOM 381 C LEU A 28 0.076 2.506 -2.304 1.00 0.00 C ATOM 382 O LEU A 28 1.206 2.945 -2.090 1.00 0.00 O ATOM 383 CB LEU A 28 -0.336 0.099 -2.848 1.00 0.00 C ATOM 384 CG LEU A 28 0.870 0.136 -3.786 1.00 0.00 C ATOM 385 CD1 LEU A 28 2.159 -0.084 -3.009 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.724 -0.907 -4.885 1.00 0.00 C ATOM 0 H LEU A 28 -2.388 0.646 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 28 0.340 0.867 -0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.379 -0.886 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.240 0.209 -3.447 1.00 0.00 H new ATOM 0 HG LEU A 28 0.913 1.121 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.006 -0.054 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.270 0.700 -2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.125 -1.055 -2.516 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.592 -0.866 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.654 -1.899 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.179 -0.704 -5.462 1.00 0.00 H new ATOM 398 N THR A 29 -0.830 3.161 -3.024 1.00 0.00 N ATOM 399 CA THR A 29 -0.541 4.461 -3.616 1.00 0.00 C ATOM 400 C THR A 29 -0.085 5.458 -2.557 1.00 0.00 C ATOM 401 O THR A 29 1.018 5.999 -2.633 1.00 0.00 O ATOM 402 CB THR A 29 -1.772 5.032 -4.346 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.225 4.106 -5.339 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.442 6.365 -5.000 1.00 0.00 C ATOM 0 H THR A 29 -1.770 2.812 -3.211 1.00 0.00 H new ATOM 0 HA THR A 29 0.262 4.308 -4.337 1.00 0.00 H new ATOM 0 HB THR A 29 -2.562 5.191 -3.612 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.009 4.475 -5.797 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.326 6.749 -5.509 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.125 7.076 -4.237 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.638 6.226 -5.723 1.00 0.00 H new ATOM 412 N VAL A 30 -0.940 5.697 -1.568 1.00 0.00 N ATOM 413 CA VAL A 30 -0.624 6.628 -0.492 1.00 0.00 C ATOM 414 C VAL A 30 0.710 6.283 0.160 1.00 0.00 C ATOM 415 O VAL A 30 1.396 7.154 0.695 1.00 0.00 O ATOM 416 CB VAL A 30 -1.723 6.634 0.587 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.841 5.263 1.236 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.440 7.704 1.631 1.00 0.00 C ATOM 0 H VAL A 30 -1.858 5.258 -1.490 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.560 7.619 -0.941 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.675 6.868 0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.622 5.286 1.996 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.094 4.522 0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.891 4.997 1.700 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.227 7.694 2.385 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.479 7.504 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.411 8.682 1.151 1.00 0.00 H new ATOM 428 N HIS A 31 1.074 5.005 0.110 1.00 0.00 N ATOM 429 CA HIS A 31 2.328 4.544 0.694 1.00 0.00 C ATOM 430 C HIS A 31 3.454 4.582 -0.335 1.00 0.00 C ATOM 431 O HIS A 31 4.632 4.580 0.020 1.00 0.00 O ATOM 432 CB HIS A 31 2.169 3.124 1.240 1.00 0.00 C ATOM 433 CG HIS A 31 3.445 2.340 1.251 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.418 2.500 2.215 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.904 1.384 0.410 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.422 1.678 1.965 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.134 0.989 0.875 1.00 0.00 N ATOM 0 H HIS A 31 0.518 4.271 -0.329 1.00 0.00 H new ATOM 0 HA HIS A 31 2.586 5.214 1.514 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.775 3.176 2.255 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.431 2.593 0.639 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.397 1.003 -0.464 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.324 1.585 2.552 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.729 0.279 0.448 1.00 0.00 H new ATOM 445 N GLN A 32 3.082 4.616 -1.611 1.00 0.00 N ATOM 446 CA GLN A 32 4.061 4.654 -2.691 1.00 0.00 C ATOM 447 C GLN A 32 4.741 6.017 -2.762 1.00 0.00 C ATOM 448 O GLN A 32 5.752 6.182 -3.445 1.00 0.00 O ATOM 449 CB GLN A 32 3.389 4.334 -4.027 1.00 0.00 C ATOM 450 CG GLN A 32 4.362 3.881 -5.104 1.00 0.00 C ATOM 451 CD GLN A 32 4.794 2.438 -4.930 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.987 2.135 -4.902 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.824 1.540 -4.813 1.00 0.00 N ATOM 0 H GLN A 32 2.110 4.618 -1.922 1.00 0.00 H new ATOM 0 HA GLN A 32 4.822 3.901 -2.486 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.643 3.554 -3.872 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.857 5.218 -4.378 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.897 4.002 -6.082 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.242 4.524 -5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.848 1.836 -4.842 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.054 0.553 -4.694 1.00 0.00 H new ATOM 462 N ARG A 33 4.179 6.991 -2.054 1.00 0.00 N ATOM 463 CA ARG A 33 4.730 8.340 -2.039 1.00 0.00 C ATOM 464 C ARG A 33 5.757 8.495 -0.921 1.00 0.00 C ATOM 465 O ARG A 33 6.472 9.496 -0.856 1.00 0.00 O ATOM 466 CB ARG A 33 3.611 9.369 -1.864 1.00 0.00 C ATOM 467 CG ARG A 33 3.143 9.521 -0.426 1.00 0.00 C ATOM 468 CD ARG A 33 1.881 10.365 -0.338 1.00 0.00 C ATOM 469 NE ARG A 33 2.151 11.781 -0.574 1.00 0.00 N ATOM 470 CZ ARG A 33 2.163 12.335 -1.781 1.00 0.00 C ATOM 471 NH1 ARG A 33 1.920 11.597 -2.856 1.00 0.00 N ATOM 472 NH2 ARG A 33 2.418 13.631 -1.915 1.00 0.00 N ATOM 0 H ARG A 33 3.342 6.871 -1.483 1.00 0.00 H new ATOM 0 HA ARG A 33 5.228 8.513 -2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.958 10.336 -2.228 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.763 9.080 -2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.955 8.537 0.003 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.932 9.981 0.168 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.155 10.008 -1.068 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.430 10.241 0.647 1.00 0.00 H new ATOM 0 HE ARG A 33 2.341 12.377 0.232 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.723 10.601 -2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.930 12.025 -3.782 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.605 14.202 -1.091 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.427 14.056 -2.842 1.00 0.00 H new ATOM 486 N ILE A 34 5.825 7.499 -0.044 1.00 0.00 N ATOM 487 CA ILE A 34 6.764 7.525 1.070 1.00 0.00 C ATOM 488 C ILE A 34 8.201 7.381 0.580 1.00 0.00 C ATOM 489 O ILE A 34 9.095 8.103 1.023 1.00 0.00 O ATOM 490 CB ILE A 34 6.465 6.407 2.085 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.029 6.526 2.599 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.453 6.462 3.240 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.535 7.953 2.688 1.00 0.00 C ATOM 0 H ILE A 34 5.241 6.664 -0.084 1.00 0.00 H new ATOM 0 HA ILE A 34 6.645 8.491 1.561 1.00 0.00 H new ATOM 0 HB ILE A 34 6.574 5.444 1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.368 5.962 1.941 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.965 6.066 3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.228 5.665 3.949 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.466 6.334 2.859 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.374 7.427 3.741 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.510 7.961 3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.172 8.517 3.369 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.566 8.411 1.699 1.00 0.00 H new ATOM 505 N HIS A 35 8.417 6.444 -0.338 1.00 0.00 N ATOM 506 CA HIS A 35 9.745 6.206 -0.890 1.00 0.00 C ATOM 507 C HIS A 35 10.175 7.361 -1.790 1.00 0.00 C ATOM 508 O HIS A 35 11.366 7.580 -2.012 1.00 0.00 O ATOM 509 CB HIS A 35 9.766 4.896 -1.678 1.00 0.00 C ATOM 510 CG HIS A 35 9.073 3.766 -0.981 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.313 3.435 0.336 1.00 0.00 N ATOM 512 CD2 HIS A 35 8.142 2.890 -1.424 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.560 2.403 0.672 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.840 2.053 -0.378 1.00 0.00 N ATOM 0 H HIS A 35 7.689 5.837 -0.715 1.00 0.00 H new ATOM 0 HA HIS A 35 10.448 6.134 -0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.295 5.057 -2.648 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.801 4.614 -1.870 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.716 2.855 -2.416 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.537 1.926 1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.169 1.286 -0.407 1.00 0.00 H new ATOM 522 N THR A 36 9.196 8.099 -2.306 1.00 0.00 N ATOM 523 CA THR A 36 9.472 9.230 -3.182 1.00 0.00 C ATOM 524 C THR A 36 9.786 10.486 -2.377 1.00 0.00 C ATOM 525 O THR A 36 9.372 11.586 -2.739 1.00 0.00 O ATOM 526 CB THR A 36 8.284 9.518 -4.119 1.00 0.00 C ATOM 527 OG1 THR A 36 7.222 10.139 -3.387 1.00 0.00 O ATOM 528 CG2 THR A 36 7.780 8.235 -4.763 1.00 0.00 C ATOM 0 H THR A 36 8.205 7.933 -2.132 1.00 0.00 H new ATOM 0 HA THR A 36 10.341 8.960 -3.782 1.00 0.00 H new ATOM 0 HB THR A 36 8.625 10.191 -4.905 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.213 9.796 -2.469 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.941 8.463 -5.420 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.582 7.780 -5.343 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.455 7.542 -3.987 1.00 0.00 H new