USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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 Single : A 12 HIS : no HD1:sc= -0.0362 X(o=-0.036,f=-0.32) USER MOD Single : A 14 HIS : no HE2:sc= -2.89! C(o=-2.9!,f=-3.7!) USER MOD Single : A 15 GLN : amide:sc= 0.594 K(o=0.59,f=-0.065) USER MOD Single : A 16 ASN : amide:sc= -0.0255 X(o=-0.025,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 100:sc= 0.907 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.036 -0.530 0.678 1.00 0.00 N ATOM 111 CA GLY A 9 -15.759 0.212 -0.586 1.00 0.00 C ATOM 112 C GLY A 9 -14.677 1.253 -0.313 1.00 0.00 C ATOM 113 O GLY A 9 -13.566 1.148 -0.796 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.433 -0.477 -1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.667 0.696 -0.947 1.00 0.00 H new ATOM 117 N LEU A 10 -14.992 2.250 0.476 1.00 0.00 N ATOM 118 CA LEU A 10 -13.981 3.299 0.801 1.00 0.00 C ATOM 119 C LEU A 10 -12.939 2.735 1.777 1.00 0.00 C ATOM 120 O LEU A 10 -11.768 3.046 1.686 1.00 0.00 O ATOM 121 CB LEU A 10 -14.771 4.438 1.451 1.00 0.00 C ATOM 122 CG LEU A 10 -13.871 5.670 1.597 1.00 0.00 C ATOM 123 CD1 LEU A 10 -13.889 6.478 0.298 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.384 6.542 2.747 1.00 0.00 C ATOM 0 H LEU A 10 -15.906 2.382 0.909 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.442 3.641 -0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.643 4.682 0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.140 4.127 2.428 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.851 5.349 1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.248 7.353 0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.523 5.859 -0.521 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.908 6.799 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.745 7.419 2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.405 6.860 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.368 5.968 3.674 1.00 0.00 H new ATOM 136 N LEU A 11 -13.355 1.901 2.702 1.00 0.00 N ATOM 137 CA LEU A 11 -12.381 1.312 3.673 1.00 0.00 C ATOM 138 C LEU A 11 -11.380 0.422 2.930 1.00 0.00 C ATOM 139 O LEU A 11 -10.189 0.478 3.171 1.00 0.00 O ATOM 140 CB LEU A 11 -13.226 0.479 4.642 1.00 0.00 C ATOM 141 CG LEU A 11 -12.460 0.281 5.953 1.00 0.00 C ATOM 142 CD1 LEU A 11 -12.440 1.592 6.743 1.00 0.00 C ATOM 143 CD2 LEU A 11 -13.149 -0.803 6.786 1.00 0.00 C ATOM 0 H LEU A 11 -14.323 1.605 2.825 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.807 2.076 4.197 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.175 0.980 4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.461 -0.488 4.197 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.437 -0.022 5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.894 1.447 7.675 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.950 2.366 6.152 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.462 1.899 6.965 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.605 -0.945 7.720 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.172 -0.498 7.005 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.161 -1.739 6.227 1.00 0.00 H new ATOM 155 N HIS A 12 -11.860 -0.392 2.017 1.00 0.00 N ATOM 156 CA HIS A 12 -10.942 -1.283 1.241 1.00 0.00 C ATOM 157 C HIS A 12 -9.985 -0.434 0.395 1.00 0.00 C ATOM 158 O HIS A 12 -8.801 -0.706 0.325 1.00 0.00 O ATOM 159 CB HIS A 12 -11.856 -2.124 0.343 1.00 0.00 C ATOM 160 CG HIS A 12 -12.393 -3.309 1.108 1.00 0.00 C ATOM 161 ND1 HIS A 12 -12.552 -3.300 2.488 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.817 -4.547 0.693 1.00 0.00 C ATOM 163 CE1 HIS A 12 -13.053 -4.496 2.846 1.00 0.00 C ATOM 164 NE2 HIS A 12 -13.234 -5.293 1.791 1.00 0.00 N ATOM 0 H HIS A 12 -12.848 -0.476 1.777 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.329 -1.911 1.888 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.682 -1.513 -0.022 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.303 -2.467 -0.531 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.826 -4.890 -0.331 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.281 -4.777 3.864 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.600 -6.245 1.790 1.00 0.00 H new ATOM 172 N LEU A 13 -10.491 0.599 -0.238 1.00 0.00 N ATOM 173 CA LEU A 13 -9.612 1.479 -1.074 1.00 0.00 C ATOM 174 C LEU A 13 -8.567 2.176 -0.193 1.00 0.00 C ATOM 175 O LEU A 13 -7.416 2.301 -0.568 1.00 0.00 O ATOM 176 CB LEU A 13 -10.551 2.509 -1.709 1.00 0.00 C ATOM 177 CG LEU A 13 -9.898 3.090 -2.967 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.186 2.180 -4.164 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.467 4.485 -3.239 1.00 0.00 C ATOM 0 H LEU A 13 -11.474 0.870 -0.212 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.067 0.912 -1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.502 2.041 -1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.768 3.306 -0.998 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.821 3.158 -2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.720 2.596 -5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.780 1.187 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.263 2.109 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.003 4.899 -4.134 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.545 4.416 -3.388 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.259 5.135 -2.389 1.00 0.00 H new ATOM 191 N HIS A 14 -8.965 2.628 0.978 1.00 0.00 N ATOM 192 CA HIS A 14 -8.001 3.314 1.898 1.00 0.00 C ATOM 193 C HIS A 14 -6.819 2.384 2.205 1.00 0.00 C ATOM 194 O HIS A 14 -5.674 2.743 2.007 1.00 0.00 O ATOM 195 CB HIS A 14 -8.807 3.616 3.172 1.00 0.00 C ATOM 196 CG HIS A 14 -7.874 3.978 4.300 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.959 3.384 5.551 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.825 4.860 4.378 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.988 3.911 6.318 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.268 4.817 5.652 1.00 0.00 N ATOM 0 H HIS A 14 -9.918 2.550 1.334 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.585 4.223 1.463 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.502 4.435 2.987 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.405 2.747 3.448 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.635 2.676 5.837 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.484 5.492 3.572 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.812 3.635 7.347 1.00 0.00 H new ATOM 208 N GLN A 15 -7.095 1.192 2.676 1.00 0.00 N ATOM 209 CA GLN A 15 -5.994 0.229 2.989 1.00 0.00 C ATOM 210 C GLN A 15 -5.113 0.016 1.752 1.00 0.00 C ATOM 211 O GLN A 15 -3.907 -0.055 1.848 1.00 0.00 O ATOM 212 CB GLN A 15 -6.702 -1.074 3.380 1.00 0.00 C ATOM 213 CG GLN A 15 -5.797 -1.897 4.301 1.00 0.00 C ATOM 214 CD GLN A 15 -5.828 -1.308 5.715 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.808 -1.444 6.422 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.789 -0.656 6.162 1.00 0.00 N ATOM 0 H GLN A 15 -8.037 0.844 2.857 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.342 0.590 3.785 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.643 -0.851 3.883 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.947 -1.648 2.487 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.130 -2.935 4.321 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.776 -1.897 3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.966 -0.541 5.571 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.800 -0.262 7.103 1.00 0.00 H new ATOM 225 N ASN A 16 -5.711 -0.074 0.589 1.00 0.00 N ATOM 226 CA ASN A 16 -4.911 -0.275 -0.660 1.00 0.00 C ATOM 227 C ASN A 16 -4.046 0.962 -0.956 1.00 0.00 C ATOM 228 O ASN A 16 -2.905 0.844 -1.359 1.00 0.00 O ATOM 229 CB ASN A 16 -5.952 -0.479 -1.765 1.00 0.00 C ATOM 230 CG ASN A 16 -5.307 -1.192 -2.954 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.518 -2.370 -3.154 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.525 -0.524 -3.758 1.00 0.00 N ATOM 0 H ASN A 16 -6.720 -0.017 0.450 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.227 -1.120 -0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.788 -1.066 -1.386 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.355 0.483 -2.080 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.092 -0.992 -4.554 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.347 0.466 -3.590 1.00 0.00 H new ATOM 239 N ILE A 17 -4.584 2.143 -0.763 1.00 0.00 N ATOM 240 CA ILE A 17 -3.795 3.388 -1.037 1.00 0.00 C ATOM 241 C ILE A 17 -2.788 3.660 0.097 1.00 0.00 C ATOM 242 O ILE A 17 -1.812 4.359 -0.095 1.00 0.00 O ATOM 243 CB ILE A 17 -4.834 4.516 -1.128 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.676 4.335 -2.398 1.00 0.00 C ATOM 245 CG2 ILE A 17 -4.126 5.875 -1.183 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.844 5.326 -2.390 1.00 0.00 C ATOM 0 H ILE A 17 -5.535 2.299 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.210 3.302 -1.953 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.478 4.479 -0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.058 4.494 -3.281 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.053 3.314 -2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.869 6.670 -1.247 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.527 6.010 -0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.478 5.912 -2.059 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.439 5.194 -3.294 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.468 5.146 -1.515 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.457 6.344 -2.356 1.00 0.00 H new ATOM 258 N VAL A 18 -3.014 3.116 1.268 1.00 0.00 N ATOM 259 CA VAL A 18 -2.062 3.348 2.400 1.00 0.00 C ATOM 260 C VAL A 18 -1.021 2.224 2.451 1.00 0.00 C ATOM 261 O VAL A 18 0.122 2.447 2.793 1.00 0.00 O ATOM 262 CB VAL A 18 -2.938 3.362 3.662 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.072 3.186 4.912 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.674 4.701 3.748 1.00 0.00 C ATOM 0 H VAL A 18 -3.814 2.523 1.489 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.504 4.279 2.296 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.654 2.542 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.706 3.198 5.799 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.543 2.235 4.857 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.350 4.000 4.972 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.297 4.717 4.642 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.948 5.513 3.798 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.301 4.829 2.866 1.00 0.00 H new ATOM 274 N ASP A 19 -1.402 1.024 2.097 1.00 0.00 N ATOM 275 CA ASP A 19 -0.425 -0.110 2.111 1.00 0.00 C ATOM 276 C ASP A 19 0.322 -0.192 0.769 1.00 0.00 C ATOM 277 O ASP A 19 0.751 -1.251 0.351 1.00 0.00 O ATOM 278 CB ASP A 19 -1.275 -1.364 2.340 1.00 0.00 C ATOM 279 CG ASP A 19 -1.585 -1.499 3.832 1.00 0.00 C ATOM 280 OD1 ASP A 19 -2.564 -0.917 4.270 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.834 -2.178 4.512 1.00 0.00 O ATOM 0 H ASP A 19 -2.346 0.779 1.799 1.00 0.00 H new ATOM 0 HA ASP A 19 0.335 0.010 2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.201 -1.299 1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.744 -2.247 1.986 1.00 0.00 H new ATOM 286 N VAL A 20 0.488 0.922 0.097 1.00 0.00 N ATOM 287 CA VAL A 20 1.213 0.920 -1.211 1.00 0.00 C ATOM 288 C VAL A 20 2.632 1.475 -1.035 1.00 0.00 C ATOM 289 O VAL A 20 3.539 1.127 -1.766 1.00 0.00 O ATOM 290 CB VAL A 20 0.387 1.824 -2.142 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.413 3.275 -1.642 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.985 1.773 -3.547 1.00 0.00 C ATOM 0 H VAL A 20 0.151 1.836 0.400 1.00 0.00 H new ATOM 0 HA VAL A 20 1.315 -0.086 -1.618 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.644 1.470 -2.154 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.176 3.901 -2.312 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.008 3.321 -0.638 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.442 3.634 -1.621 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.405 2.412 -4.213 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.017 2.123 -3.516 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.961 0.748 -3.916 1.00 0.00 H new ATOM 385 N LEU A 26 9.517 -1.349 1.265 1.00 0.00 N ATOM 386 CA LEU A 26 10.429 -0.166 1.200 1.00 0.00 C ATOM 387 C LEU A 26 10.031 0.869 2.262 1.00 0.00 C ATOM 388 O LEU A 26 9.985 2.056 1.997 1.00 0.00 O ATOM 389 CB LEU A 26 10.233 0.405 -0.209 1.00 0.00 C ATOM 390 CG LEU A 26 11.271 -0.198 -1.161 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.559 -0.938 -2.294 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.134 0.920 -1.749 1.00 0.00 C ATOM 0 HA LEU A 26 11.468 -0.432 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.227 0.183 -0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.332 1.490 -0.189 1.00 0.00 H new ATOM 0 HG LEU A 26 11.902 -0.896 -0.612 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.299 -1.366 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.944 -1.735 -1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.926 -0.241 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.873 0.491 -2.426 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.501 1.618 -2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.644 1.448 -0.943 1.00 0.00 H new ATOM 404 N SER A 27 9.742 0.425 3.462 1.00 0.00 N ATOM 405 CA SER A 27 9.344 1.380 4.545 1.00 0.00 C ATOM 406 C SER A 27 10.469 2.392 4.816 1.00 0.00 C ATOM 407 O SER A 27 10.236 3.584 4.760 1.00 0.00 O ATOM 408 CB SER A 27 9.074 0.517 5.780 1.00 0.00 C ATOM 409 OG SER A 27 7.671 0.353 5.933 1.00 0.00 O ATOM 0 H SER A 27 9.764 -0.557 3.738 1.00 0.00 H new ATOM 0 HA SER A 27 8.465 1.961 4.267 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.557 -0.454 5.673 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.497 0.987 6.668 1.00 0.00 H new ATOM 0 HG SER A 27 7.490 -0.200 6.721 1.00 0.00 H new ATOM 415 N PRO A 28 11.661 1.897 5.092 1.00 0.00 N ATOM 416 CA PRO A 28 12.811 2.802 5.356 1.00 0.00 C ATOM 417 C PRO A 28 13.358 3.371 4.034 1.00 0.00 C ATOM 418 O PRO A 28 14.531 3.248 3.728 1.00 0.00 O ATOM 419 CB PRO A 28 13.834 1.895 6.031 1.00 0.00 C ATOM 420 CG PRO A 28 13.508 0.510 5.563 1.00 0.00 C ATOM 421 CD PRO A 28 12.046 0.481 5.191 1.00 0.00 C ATOM 0 HA PRO A 28 12.550 3.664 5.970 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.850 2.174 5.753 1.00 0.00 H new ATOM 0 HB3 PRO A 28 13.768 1.968 7.117 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.126 0.241 4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.717 -0.217 6.347 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.887 -0.040 4.247 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.455 -0.039 5.945 1.00 0.00 H new ATOM 429 N ALA A 29 12.508 3.995 3.257 1.00 0.00 N ATOM 430 CA ALA A 29 12.943 4.584 1.954 1.00 0.00 C ATOM 431 C ALA A 29 11.899 5.597 1.468 1.00 0.00 C ATOM 432 O ALA A 29 12.223 6.714 1.109 1.00 0.00 O ATOM 433 CB ALA A 29 13.035 3.400 0.988 1.00 0.00 C ATOM 0 H ALA A 29 11.519 4.123 3.473 1.00 0.00 H new ATOM 0 HA ALA A 29 13.893 5.112 2.033 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.350 3.755 0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.761 2.679 1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.059 2.922 0.905 1.00 0.00 H new ATOM 439 N ILE A 30 10.644 5.210 1.466 1.00 0.00 N ATOM 440 CA ILE A 30 9.559 6.138 1.016 1.00 0.00 C ATOM 441 C ILE A 30 9.143 7.065 2.166 1.00 0.00 C ATOM 442 O ILE A 30 8.804 8.215 1.953 1.00 0.00 O ATOM 443 CB ILE A 30 8.399 5.223 0.600 1.00 0.00 C ATOM 444 CG1 ILE A 30 8.808 4.401 -0.628 1.00 0.00 C ATOM 445 CG2 ILE A 30 7.168 6.068 0.256 1.00 0.00 C ATOM 446 CD1 ILE A 30 8.071 3.060 -0.617 1.00 0.00 C ATOM 0 H ILE A 30 10.325 4.286 1.758 1.00 0.00 H new ATOM 0 HA ILE A 30 9.877 6.782 0.196 1.00 0.00 H new ATOM 0 HB ILE A 30 8.159 4.553 1.426 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.572 4.949 -1.540 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.885 4.235 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.348 5.413 -0.039 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.872 6.651 1.128 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.408 6.742 -0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.363 2.477 -1.491 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.329 2.511 0.288 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.996 3.236 -0.641 1.00 0.00 H new ATOM 458 N THR A 31 9.178 6.574 3.380 1.00 0.00 N ATOM 459 CA THR A 31 8.797 7.423 4.555 1.00 0.00 C ATOM 460 C THR A 31 9.747 8.626 4.662 1.00 0.00 C ATOM 461 O THR A 31 9.322 9.744 4.891 1.00 0.00 O ATOM 462 CB THR A 31 8.938 6.504 5.777 1.00 0.00 C ATOM 463 OG1 THR A 31 8.162 5.324 5.579 1.00 0.00 O ATOM 464 CG2 THR A 31 8.456 7.237 7.035 1.00 0.00 C ATOM 0 H THR A 31 9.454 5.620 3.610 1.00 0.00 H new ATOM 0 HA THR A 31 7.787 7.823 4.470 1.00 0.00 H new ATOM 0 HB THR A 31 9.985 6.230 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.745 4.595 5.281 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.558 6.581 7.900 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.057 8.133 7.187 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.410 7.518 6.914 1.00 0.00 H new ATOM 472 N LYS A 32 11.028 8.401 4.486 1.00 0.00 N ATOM 473 CA LYS A 32 12.015 9.525 4.560 1.00 0.00 C ATOM 474 C LYS A 32 11.867 10.451 3.345 1.00 0.00 C ATOM 475 O LYS A 32 12.230 11.610 3.394 1.00 0.00 O ATOM 476 CB LYS A 32 13.390 8.849 4.558 1.00 0.00 C ATOM 477 CG LYS A 32 14.463 9.856 4.984 1.00 0.00 C ATOM 478 CD LYS A 32 15.758 9.583 4.211 1.00 0.00 C ATOM 479 CE LYS A 32 16.921 9.413 5.196 1.00 0.00 C ATOM 480 NZ LYS A 32 16.977 7.951 5.492 1.00 0.00 N ATOM 0 H LYS A 32 11.433 7.485 4.294 1.00 0.00 H new ATOM 0 HA LYS A 32 11.866 10.143 5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.388 7.997 5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.614 8.463 3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.120 10.872 4.791 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.644 9.779 6.056 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.648 8.684 3.604 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.965 10.406 3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 32 17.858 9.762 4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.755 9.992 6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.751 7.762 6.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.075 7.647 5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 17.144 7.425 4.611 1.00 0.00 H new ATOM 494 N TYR A 33 11.331 9.950 2.263 1.00 0.00 N ATOM 495 CA TYR A 33 11.149 10.798 1.044 1.00 0.00 C ATOM 496 C TYR A 33 9.966 11.761 1.234 1.00 0.00 C ATOM 497 O TYR A 33 9.928 12.825 0.647 1.00 0.00 O ATOM 498 CB TYR A 33 10.859 9.811 -0.094 1.00 0.00 C ATOM 499 CG TYR A 33 11.804 10.073 -1.243 1.00 0.00 C ATOM 500 CD1 TYR A 33 11.517 11.080 -2.172 1.00 0.00 C ATOM 501 CD2 TYR A 33 12.968 9.306 -1.380 1.00 0.00 C ATOM 502 CE1 TYR A 33 12.392 11.320 -3.237 1.00 0.00 C ATOM 503 CE2 TYR A 33 13.843 9.546 -2.445 1.00 0.00 C ATOM 504 CZ TYR A 33 13.556 10.553 -3.373 1.00 0.00 C ATOM 505 OH TYR A 33 14.419 10.791 -4.423 1.00 0.00 O ATOM 0 H TYR A 33 11.010 8.986 2.169 1.00 0.00 H new ATOM 0 HA TYR A 33 12.027 11.410 0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 33 10.976 8.787 0.260 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.827 9.917 -0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.620 11.672 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 33 13.190 8.529 -0.663 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.170 12.096 -3.954 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.740 8.954 -2.551 1.00 0.00 H new ATOM 0 HH TYR A 33 15.177 10.172 -4.370 1.00 0.00 H new ATOM 515 N VAL A 34 9.000 11.395 2.045 1.00 0.00 N ATOM 516 CA VAL A 34 7.820 12.289 2.265 1.00 0.00 C ATOM 517 C VAL A 34 8.011 13.131 3.536 1.00 0.00 C ATOM 518 O VAL A 34 7.749 14.318 3.538 1.00 0.00 O ATOM 519 CB VAL A 34 6.621 11.342 2.416 1.00 0.00 C ATOM 520 CG1 VAL A 34 5.343 12.158 2.632 1.00 0.00 C ATOM 521 CG2 VAL A 34 6.471 10.495 1.147 1.00 0.00 C ATOM 0 H VAL A 34 8.979 10.516 2.563 1.00 0.00 H new ATOM 0 HA VAL A 34 7.681 12.992 1.444 1.00 0.00 H new ATOM 0 HB VAL A 34 6.786 10.690 3.274 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.494 11.483 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.444 12.760 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.180 12.813 1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.619 9.824 1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.310 11.149 0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.377 9.909 0.991 1.00 0.00 H new