USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 148:sc= 0.616 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.597 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.97! C(o=-6.1!,f=-9.1!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.31 X(o=-6.1,f=-6.4) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -118:sc= 1.01 (180deg=-0.873) USER MOD Set 2.2: A 16 ASN : amide:sc= 0.864 K(o=1.9,f=-6.1!) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0261 (180deg=-0.245) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-0.069) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-3.6!) USER MOD Single : A 29 SER OG : rot -22:sc= 0.195 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.852 -3.556 -0.585 1.00 0.00 N ATOM 149 CA PHE A 13 -6.888 -2.487 -0.353 1.00 0.00 C ATOM 150 C PHE A 13 -5.646 -3.020 0.355 1.00 0.00 C ATOM 151 O PHE A 13 -5.724 -3.526 1.474 1.00 0.00 O ATOM 152 CB PHE A 13 -7.523 -1.370 0.478 1.00 0.00 C ATOM 153 CG PHE A 13 -8.844 -0.900 -0.061 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.899 -0.068 -1.167 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.030 -1.289 0.540 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.113 0.367 -1.664 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.248 -0.857 0.047 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.289 -0.029 -1.057 1.00 0.00 C ATOM 0 HA PHE A 13 -6.589 -2.085 -1.321 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.661 -1.722 1.500 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.836 -0.525 0.522 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.983 0.244 -1.646 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.003 -1.937 1.404 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.142 1.016 -2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.166 -1.167 0.525 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.239 0.308 -1.445 1.00 0.00 H new ATOM 168 N LYS A 14 -4.499 -2.901 -0.306 1.00 0.00 N ATOM 169 CA LYS A 14 -3.238 -3.369 0.258 1.00 0.00 C ATOM 170 C LYS A 14 -2.139 -2.329 0.070 1.00 0.00 C ATOM 171 O LYS A 14 -1.787 -1.979 -1.057 1.00 0.00 O ATOM 172 CB LYS A 14 -2.823 -4.689 -0.395 1.00 0.00 C ATOM 173 CG LYS A 14 -1.397 -5.103 -0.076 1.00 0.00 C ATOM 174 CD LYS A 14 -0.415 -4.549 -1.094 1.00 0.00 C ATOM 175 CE LYS A 14 0.897 -5.319 -1.080 1.00 0.00 C ATOM 176 NZ LYS A 14 1.897 -4.730 -2.013 1.00 0.00 N ATOM 0 H LYS A 14 -4.417 -2.484 -1.233 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.383 -3.529 1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.503 -5.476 -0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.934 -4.601 -1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.129 -4.750 0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.328 -6.191 -0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.856 -4.597 -2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.223 -3.497 -0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.304 -5.325 -0.069 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.711 -6.357 -1.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.141 -5.427 -2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.496 -3.882 -2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.754 -4.469 -1.484 1.00 0.00 H new ATOM 190 N CYS A 15 -1.599 -1.838 1.180 1.00 0.00 N ATOM 191 CA CYS A 15 -0.538 -0.839 1.139 1.00 0.00 C ATOM 192 C CYS A 15 0.684 -1.373 0.396 1.00 0.00 C ATOM 193 O CYS A 15 1.094 -2.515 0.597 1.00 0.00 O ATOM 194 CB CYS A 15 -0.145 -0.422 2.557 1.00 0.00 C ATOM 195 SG CYS A 15 1.119 0.888 2.624 1.00 0.00 S ATOM 0 H CYS A 15 -1.879 -2.116 2.120 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.915 0.032 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.036 -0.080 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.225 -1.297 3.092 1.00 0.00 H new ATOM 0 HG CYS A 15 0.921 1.629 3.674 1.00 0.00 H new ATOM 200 N ASN A 16 1.260 -0.537 -0.462 1.00 0.00 N ATOM 201 CA ASN A 16 2.434 -0.925 -1.234 1.00 0.00 C ATOM 202 C ASN A 16 3.713 -0.423 -0.569 1.00 0.00 C ATOM 203 O ASN A 16 4.812 -0.855 -0.912 1.00 0.00 O ATOM 204 CB ASN A 16 2.338 -0.375 -2.659 1.00 0.00 C ATOM 205 CG ASN A 16 1.404 -1.192 -3.531 1.00 0.00 C ATOM 206 OD1 ASN A 16 1.497 -2.418 -3.581 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.498 -0.513 -4.225 1.00 0.00 N ATOM 0 H ASN A 16 0.933 0.413 -0.640 1.00 0.00 H new ATOM 0 HA ASN A 16 2.468 -2.014 -1.273 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.989 0.657 -2.625 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.331 -0.361 -3.108 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.157 -1.008 -4.830 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.457 0.504 -4.153 1.00 0.00 H new ATOM 214 N GLU A 17 3.558 0.492 0.383 1.00 0.00 N ATOM 215 CA GLU A 17 4.700 1.052 1.095 1.00 0.00 C ATOM 216 C GLU A 17 5.273 0.042 2.086 1.00 0.00 C ATOM 217 O GLU A 17 6.490 -0.104 2.208 1.00 0.00 O ATOM 218 CB GLU A 17 4.294 2.330 1.831 1.00 0.00 C ATOM 219 CG GLU A 17 3.661 3.377 0.930 1.00 0.00 C ATOM 220 CD GLU A 17 3.907 4.792 1.416 1.00 0.00 C ATOM 221 OE1 GLU A 17 5.087 5.196 1.491 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.922 5.495 1.721 1.00 0.00 O ATOM 0 H GLU A 17 2.654 0.861 0.678 1.00 0.00 H new ATOM 0 HA GLU A 17 5.470 1.292 0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.593 2.074 2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.175 2.759 2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.058 3.270 -0.080 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.587 3.199 0.871 1.00 0.00 H new ATOM 229 N CYS A 18 4.387 -0.652 2.792 1.00 0.00 N ATOM 230 CA CYS A 18 4.802 -1.648 3.773 1.00 0.00 C ATOM 231 C CYS A 18 4.289 -3.034 3.391 1.00 0.00 C ATOM 232 O CYS A 18 5.026 -4.017 3.448 1.00 0.00 O ATOM 233 CB CYS A 18 4.291 -1.268 5.164 1.00 0.00 C ATOM 234 SG CYS A 18 2.476 -1.166 5.287 1.00 0.00 S ATOM 0 H CYS A 18 3.377 -0.543 2.703 1.00 0.00 H new ATOM 0 HA CYS A 18 5.892 -1.675 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.653 -2.001 5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.718 -0.306 5.446 1.00 0.00 H new ATOM 0 HG CYS A 18 2.015 -0.442 4.311 1.00 0.00 H new ATOM 239 N GLY A 19 3.019 -3.102 3.002 1.00 0.00 N ATOM 240 CA GLY A 19 2.429 -4.371 2.617 1.00 0.00 C ATOM 241 C GLY A 19 1.224 -4.730 3.463 1.00 0.00 C ATOM 242 O GLY A 19 0.844 -5.898 3.554 1.00 0.00 O ATOM 0 H GLY A 19 2.389 -2.302 2.947 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.133 -4.328 1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.178 -5.158 2.705 1.00 0.00 H new ATOM 246 N LYS A 20 0.620 -3.724 4.087 1.00 0.00 N ATOM 247 CA LYS A 20 -0.550 -3.938 4.931 1.00 0.00 C ATOM 248 C LYS A 20 -1.807 -4.115 4.085 1.00 0.00 C ATOM 249 O LYS A 20 -1.773 -3.960 2.864 1.00 0.00 O ATOM 250 CB LYS A 20 -0.731 -2.763 5.895 1.00 0.00 C ATOM 251 CG LYS A 20 -0.007 -2.943 7.217 1.00 0.00 C ATOM 252 CD LYS A 20 -0.548 -2.004 8.282 1.00 0.00 C ATOM 253 CE LYS A 20 -0.011 -2.355 9.661 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.545 -3.657 10.149 1.00 0.00 N ATOM 0 H LYS A 20 0.922 -2.752 4.024 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.390 -4.850 5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.373 -1.852 5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.795 -2.624 6.089 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.112 -3.975 7.553 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.058 -2.760 7.077 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.276 -0.978 8.035 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.637 -2.052 8.292 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.078 -2.399 9.627 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.276 -1.567 10.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.384 -3.736 11.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.565 -3.709 9.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.059 -4.436 9.661 1.00 0.00 H new ATOM 268 N THR A 21 -2.916 -4.438 4.742 1.00 0.00 N ATOM 269 CA THR A 21 -4.184 -4.635 4.050 1.00 0.00 C ATOM 270 C THR A 21 -5.353 -4.134 4.891 1.00 0.00 C ATOM 271 O THR A 21 -5.407 -4.368 6.099 1.00 0.00 O ATOM 272 CB THR A 21 -4.412 -6.119 3.707 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.486 -6.894 4.909 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.292 -6.648 2.824 1.00 0.00 C ATOM 0 H THR A 21 -2.962 -4.569 5.753 1.00 0.00 H new ATOM 0 HA THR A 21 -4.132 -4.060 3.126 1.00 0.00 H new ATOM 0 HB THR A 21 -5.353 -6.203 3.163 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.633 -7.836 4.682 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.474 -7.698 2.595 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.258 -6.075 1.897 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.340 -6.551 3.346 1.00 0.00 H new ATOM 282 N PHE A 22 -6.287 -3.444 4.246 1.00 0.00 N ATOM 283 CA PHE A 22 -7.456 -2.909 4.935 1.00 0.00 C ATOM 284 C PHE A 22 -8.733 -3.219 4.160 1.00 0.00 C ATOM 285 O PHE A 22 -8.773 -3.102 2.935 1.00 0.00 O ATOM 286 CB PHE A 22 -7.315 -1.397 5.125 1.00 0.00 C ATOM 287 CG PHE A 22 -5.970 -0.981 5.647 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.846 -1.053 4.840 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.829 -0.518 6.945 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.607 -0.671 5.318 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.593 -0.134 7.429 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.480 -0.210 6.614 1.00 0.00 C ATOM 0 H PHE A 22 -6.258 -3.242 3.247 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.521 -3.386 5.913 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.495 -0.901 4.171 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.086 -1.052 5.814 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.939 -1.412 3.826 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.696 -0.456 7.586 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.739 -0.733 4.679 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.497 0.225 8.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.513 0.090 6.989 1.00 0.00 H new ATOM 302 N SER A 23 -9.775 -3.617 4.884 1.00 0.00 N ATOM 303 CA SER A 23 -11.053 -3.948 4.265 1.00 0.00 C ATOM 304 C SER A 23 -11.605 -2.758 3.486 1.00 0.00 C ATOM 305 O SER A 23 -12.064 -2.903 2.352 1.00 0.00 O ATOM 306 CB SER A 23 -12.061 -4.386 5.330 1.00 0.00 C ATOM 307 OG SER A 23 -12.208 -3.395 6.331 1.00 0.00 O ATOM 0 H SER A 23 -9.759 -3.718 5.899 1.00 0.00 H new ATOM 0 HA SER A 23 -10.889 -4.771 3.569 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.026 -4.582 4.863 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.732 -5.320 5.784 1.00 0.00 H new ATOM 0 HG SER A 23 -12.858 -3.698 6.998 1.00 0.00 H new ATOM 313 N HIS A 24 -11.556 -1.581 4.102 1.00 0.00 N ATOM 314 CA HIS A 24 -12.049 -0.365 3.467 1.00 0.00 C ATOM 315 C HIS A 24 -10.893 0.538 3.048 1.00 0.00 C ATOM 316 O HIS A 24 -9.806 0.477 3.623 1.00 0.00 O ATOM 317 CB HIS A 24 -12.982 0.389 4.416 1.00 0.00 C ATOM 318 CG HIS A 24 -14.406 -0.071 4.346 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.298 0.087 5.386 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.091 -0.684 3.353 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.470 -0.412 5.035 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.371 -0.886 3.806 1.00 0.00 N ATOM 0 H HIS A 24 -11.180 -1.444 5.040 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.604 -0.651 2.574 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.620 0.271 5.438 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.941 1.453 4.184 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.703 -0.962 2.384 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.358 -0.429 5.649 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.123 -1.330 3.279 1.00 0.00 H new ATOM 330 N SER A 25 -11.134 1.373 2.043 1.00 0.00 N ATOM 331 CA SER A 25 -10.111 2.285 1.544 1.00 0.00 C ATOM 332 C SER A 25 -9.767 3.341 2.591 1.00 0.00 C ATOM 333 O SER A 25 -8.602 3.528 2.940 1.00 0.00 O ATOM 334 CB SER A 25 -10.585 2.962 0.257 1.00 0.00 C ATOM 335 OG SER A 25 -9.535 3.696 -0.350 1.00 0.00 O ATOM 0 H SER A 25 -12.029 1.437 1.558 1.00 0.00 H new ATOM 0 HA SER A 25 -9.214 1.704 1.331 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.956 2.209 -0.438 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.418 3.629 0.479 1.00 0.00 H new ATOM 0 HG SER A 25 -9.863 4.118 -1.172 1.00 0.00 H new ATOM 341 N ALA A 26 -10.791 4.028 3.087 1.00 0.00 N ATOM 342 CA ALA A 26 -10.599 5.063 4.095 1.00 0.00 C ATOM 343 C ALA A 26 -9.466 4.699 5.048 1.00 0.00 C ATOM 344 O ALA A 26 -8.654 5.548 5.417 1.00 0.00 O ATOM 345 CB ALA A 26 -11.889 5.292 4.869 1.00 0.00 C ATOM 0 H ALA A 26 -11.762 3.886 2.807 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.326 5.986 3.584 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.731 6.068 5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.675 5.606 4.182 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.187 4.367 5.362 1.00 0.00 H new ATOM 351 N HIS A 27 -9.415 3.430 5.443 1.00 0.00 N ATOM 352 CA HIS A 27 -8.380 2.954 6.353 1.00 0.00 C ATOM 353 C HIS A 27 -7.001 3.054 5.708 1.00 0.00 C ATOM 354 O HIS A 27 -6.053 3.549 6.320 1.00 0.00 O ATOM 355 CB HIS A 27 -8.660 1.508 6.765 1.00 0.00 C ATOM 356 CG HIS A 27 -9.984 1.323 7.440 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.932 0.422 7.003 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.515 1.927 8.528 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.990 0.482 7.792 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.762 1.388 8.726 1.00 0.00 N ATOM 0 H HIS A 27 -10.078 2.714 5.147 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.392 3.586 7.241 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.621 0.873 5.880 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.869 1.170 7.435 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.045 2.691 9.129 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.888 -0.109 7.691 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.407 1.645 9.473 1.00 0.00 H new ATOM 368 N LEU A 28 -6.896 2.581 4.471 1.00 0.00 N ATOM 369 CA LEU A 28 -5.633 2.617 3.743 1.00 0.00 C ATOM 370 C LEU A 28 -5.177 4.054 3.513 1.00 0.00 C ATOM 371 O LEU A 28 -4.078 4.440 3.912 1.00 0.00 O ATOM 372 CB LEU A 28 -5.773 1.893 2.403 1.00 0.00 C ATOM 373 CG LEU A 28 -4.625 2.088 1.412 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.319 1.576 2.000 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.932 1.387 0.096 1.00 0.00 C ATOM 0 H LEU A 28 -7.671 2.168 3.951 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.880 2.109 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.880 0.826 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.697 2.225 1.928 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.517 3.155 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.514 1.723 1.280 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.093 2.123 2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.414 0.514 2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.104 1.536 -0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.068 0.320 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.844 1.802 -0.333 1.00 0.00 H new ATOM 387 N SER A 29 -6.030 4.844 2.869 1.00 0.00 N ATOM 388 CA SER A 29 -5.715 6.239 2.584 1.00 0.00 C ATOM 389 C SER A 29 -5.288 6.970 3.853 1.00 0.00 C ATOM 390 O SER A 29 -4.614 7.998 3.795 1.00 0.00 O ATOM 391 CB SER A 29 -6.924 6.940 1.961 1.00 0.00 C ATOM 392 OG SER A 29 -7.985 7.053 2.893 1.00 0.00 O ATOM 0 H SER A 29 -6.945 4.542 2.535 1.00 0.00 H new ATOM 0 HA SER A 29 -4.886 6.261 1.876 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.634 7.932 1.614 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.261 6.382 1.087 1.00 0.00 H new ATOM 0 HG SER A 29 -7.881 6.373 3.591 1.00 0.00 H new ATOM 398 N LYS A 30 -5.686 6.431 5.001 1.00 0.00 N ATOM 399 CA LYS A 30 -5.345 7.028 6.286 1.00 0.00 C ATOM 400 C LYS A 30 -4.027 6.470 6.813 1.00 0.00 C ATOM 401 O LYS A 30 -3.227 7.194 7.407 1.00 0.00 O ATOM 402 CB LYS A 30 -6.461 6.774 7.302 1.00 0.00 C ATOM 403 CG LYS A 30 -6.542 7.828 8.393 1.00 0.00 C ATOM 404 CD LYS A 30 -7.647 7.517 9.388 1.00 0.00 C ATOM 405 CE LYS A 30 -8.127 8.772 10.099 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.460 8.576 10.733 1.00 0.00 N ATOM 0 H LYS A 30 -6.246 5.581 5.067 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.232 8.102 6.140 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.416 6.732 6.778 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.307 5.798 7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.587 7.887 8.915 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.720 8.805 7.944 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.484 7.049 8.869 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.285 6.798 10.122 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.401 9.058 10.861 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.182 9.595 9.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.751 9.455 11.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.158 8.328 10.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.402 7.808 11.432 1.00 0.00 H new ATOM 420 N HIS A 31 -3.805 5.178 6.591 1.00 0.00 N ATOM 421 CA HIS A 31 -2.582 4.524 7.042 1.00 0.00 C ATOM 422 C HIS A 31 -1.401 4.909 6.156 1.00 0.00 C ATOM 423 O HIS A 31 -0.246 4.674 6.510 1.00 0.00 O ATOM 424 CB HIS A 31 -2.761 3.005 7.041 1.00 0.00 C ATOM 425 CG HIS A 31 -1.474 2.250 6.908 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.709 1.871 7.990 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.820 1.803 5.811 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.361 1.224 7.565 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.318 1.169 6.246 1.00 0.00 N ATOM 0 H HIS A 31 -4.456 4.564 6.102 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.375 4.858 8.059 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.255 2.705 7.965 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.423 2.726 6.221 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.134 1.923 4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.139 0.810 8.190 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.016 0.728 5.648 1.00 0.00 H new ATOM 437 N GLN A 32 -1.701 5.500 5.004 1.00 0.00 N ATOM 438 CA GLN A 32 -0.663 5.916 4.067 1.00 0.00 C ATOM 439 C GLN A 32 -0.004 7.212 4.525 1.00 0.00 C ATOM 440 O GLN A 32 1.198 7.408 4.342 1.00 0.00 O ATOM 441 CB GLN A 32 -1.253 6.097 2.667 1.00 0.00 C ATOM 442 CG GLN A 32 -1.593 4.786 1.976 1.00 0.00 C ATOM 443 CD GLN A 32 -1.471 4.874 0.468 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.905 5.849 -0.147 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.879 3.851 -0.139 1.00 0.00 N ATOM 0 H GLN A 32 -2.653 5.701 4.697 1.00 0.00 H new ATOM 0 HA GLN A 32 0.097 5.135 4.035 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.155 6.705 2.738 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.543 6.649 2.051 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.931 4.003 2.345 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.610 4.494 2.238 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.534 3.063 0.409 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.770 3.854 -1.153 1.00 0.00 H new ATOM 454 N LEU A 33 -0.797 8.095 5.122 1.00 0.00 N ATOM 455 CA LEU A 33 -0.291 9.374 5.607 1.00 0.00 C ATOM 456 C LEU A 33 0.874 9.169 6.570 1.00 0.00 C ATOM 457 O LEU A 33 1.725 10.044 6.726 1.00 0.00 O ATOM 458 CB LEU A 33 -1.407 10.158 6.299 1.00 0.00 C ATOM 459 CG LEU A 33 -2.636 10.472 5.444 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.826 10.814 6.326 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.338 11.613 4.481 1.00 0.00 C ATOM 0 H LEU A 33 -1.794 7.948 5.282 1.00 0.00 H new ATOM 0 HA LEU A 33 0.066 9.944 4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.732 9.594 7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.992 11.098 6.662 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.885 9.586 4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.691 11.035 5.701 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.053 9.968 6.974 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.588 11.685 6.936 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.223 11.823 3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.063 12.504 5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.514 11.330 3.826 1.00 0.00 H new ATOM 473 N ILE A 34 0.906 8.006 7.213 1.00 0.00 N ATOM 474 CA ILE A 34 1.968 7.685 8.158 1.00 0.00 C ATOM 475 C ILE A 34 3.309 7.536 7.448 1.00 0.00 C ATOM 476 O ILE A 34 4.358 7.866 8.003 1.00 0.00 O ATOM 477 CB ILE A 34 1.661 6.387 8.929 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.142 5.171 8.135 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.172 6.282 9.219 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.658 3.852 8.698 1.00 0.00 C ATOM 0 H ILE A 34 0.209 7.271 7.096 1.00 0.00 H new ATOM 0 HA ILE A 34 2.024 8.513 8.864 1.00 0.00 H new ATOM 0 HB ILE A 34 2.195 6.412 9.879 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.802 5.263 7.103 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.232 5.169 8.113 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.028 5.360 9.764 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.143 7.135 9.821 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.382 6.276 8.280 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.037 3.034 8.085 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.020 3.738 9.720 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.568 3.833 8.695 1.00 0.00 H new ATOM 492 N HIS A 35 3.268 7.039 6.215 1.00 0.00 N ATOM 493 CA HIS A 35 4.481 6.849 5.427 1.00 0.00 C ATOM 494 C HIS A 35 5.009 8.185 4.912 1.00 0.00 C ATOM 495 O HIS A 35 6.218 8.379 4.788 1.00 0.00 O ATOM 496 CB HIS A 35 4.209 5.908 4.253 1.00 0.00 C ATOM 497 CG HIS A 35 4.077 4.471 4.656 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.122 3.736 5.174 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.014 3.635 4.615 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.707 2.508 5.433 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.431 2.421 5.103 1.00 0.00 N ATOM 0 H HIS A 35 2.409 6.761 5.741 1.00 0.00 H new ATOM 0 HA HIS A 35 5.238 6.404 6.072 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.294 6.222 3.751 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.018 6.001 3.528 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.022 3.877 4.264 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.309 1.711 5.844 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.850 1.588 5.196 1.00 0.00 H new