USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 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 Set 1.1: A 14 HIS : no HD1:sc= -2.78! C(o=-3.1!,f=-3.1!) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.357 K(o=-3.1,f=-4.4) USER MOD Set 2.1: A 12 HIS : no HD1:sc=-0.00568 X(o=-0.063,f=-0.058) USER MOD Set 2.2: A 16 ASN : amide:sc= -0.0575 X(o=-0.063,f=0.029) USER MOD Single : A 27 SER OG : rot 180:sc= -0.152 USER MOD Single : A 31 THR OG1 : rot -97:sc= 0.791 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 -15.493 -1.253 0.388 1.00 0.00 N ATOM 111 CA GLY A 9 -15.839 -0.121 -0.519 1.00 0.00 C ATOM 112 C GLY A 9 -14.885 1.037 -0.240 1.00 0.00 C ATOM 113 O GLY A 9 -13.856 1.168 -0.873 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.760 -0.433 -1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.871 0.192 -0.357 1.00 0.00 H new ATOM 117 N LEU A 10 -15.214 1.870 0.716 1.00 0.00 N ATOM 118 CA LEU A 10 -14.318 3.019 1.055 1.00 0.00 C ATOM 119 C LEU A 10 -13.168 2.543 1.955 1.00 0.00 C ATOM 120 O LEU A 10 -12.069 3.063 1.891 1.00 0.00 O ATOM 121 CB LEU A 10 -15.210 4.018 1.801 1.00 0.00 C ATOM 122 CG LEU A 10 -14.558 5.405 1.779 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.748 6.041 0.400 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.212 6.292 2.842 1.00 0.00 C ATOM 0 H LEU A 10 -16.064 1.804 1.276 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.866 3.465 0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -16.195 4.060 1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.358 3.691 2.830 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.493 5.307 1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.284 7.027 0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.283 5.411 -0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.813 6.139 0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.749 7.279 2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.277 6.388 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.076 5.842 3.825 1.00 0.00 H new ATOM 136 N LEU A 11 -13.414 1.557 2.788 1.00 0.00 N ATOM 137 CA LEU A 11 -12.336 1.040 3.690 1.00 0.00 C ATOM 138 C LEU A 11 -11.167 0.495 2.860 1.00 0.00 C ATOM 139 O LEU A 11 -10.026 0.859 3.070 1.00 0.00 O ATOM 140 CB LEU A 11 -12.991 -0.086 4.500 1.00 0.00 C ATOM 141 CG LEU A 11 -12.359 -0.155 5.893 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.351 -0.784 6.875 1.00 0.00 C ATOM 143 CD2 LEU A 11 -11.089 -1.009 5.837 1.00 0.00 C ATOM 0 H LEU A 11 -14.315 1.089 2.881 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.933 1.820 4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.063 0.090 4.585 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.864 -1.038 3.985 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.107 0.852 6.225 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.900 -0.833 7.866 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.256 -0.177 6.917 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.604 -1.790 6.542 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.639 -1.058 6.829 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.342 -2.015 5.503 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.381 -0.562 5.139 1.00 0.00 H new ATOM 155 N HIS A 12 -11.449 -0.370 1.914 1.00 0.00 N ATOM 156 CA HIS A 12 -10.358 -0.937 1.060 1.00 0.00 C ATOM 157 C HIS A 12 -9.709 0.171 0.220 1.00 0.00 C ATOM 158 O HIS A 12 -8.512 0.175 0.017 1.00 0.00 O ATOM 159 CB HIS A 12 -11.043 -1.967 0.155 1.00 0.00 C ATOM 160 CG HIS A 12 -9.996 -2.814 -0.515 1.00 0.00 C ATOM 161 ND1 HIS A 12 -9.409 -3.901 0.116 1.00 0.00 N ATOM 162 CD2 HIS A 12 -9.415 -2.742 -1.757 1.00 0.00 C ATOM 163 CE1 HIS A 12 -8.517 -4.432 -0.741 1.00 0.00 C ATOM 164 NE2 HIS A 12 -8.481 -3.765 -1.897 1.00 0.00 N ATOM 0 H HIS A 12 -12.387 -0.707 1.697 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.566 -1.388 1.657 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -11.714 -2.594 0.742 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.653 -1.462 -0.594 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.647 -2.004 -2.511 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.904 -5.294 -0.520 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.895 -3.962 -2.708 1.00 0.00 H new ATOM 172 N LEU A 13 -10.490 1.112 -0.261 1.00 0.00 N ATOM 173 CA LEU A 13 -9.914 2.225 -1.082 1.00 0.00 C ATOM 174 C LEU A 13 -8.788 2.929 -0.309 1.00 0.00 C ATOM 175 O LEU A 13 -7.774 3.296 -0.872 1.00 0.00 O ATOM 176 CB LEU A 13 -11.081 3.188 -1.332 1.00 0.00 C ATOM 177 CG LEU A 13 -10.642 4.292 -2.299 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.772 4.586 -3.287 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.313 5.563 -1.510 1.00 0.00 C ATOM 0 H LEU A 13 -11.499 1.156 -0.120 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.481 1.864 -2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.931 2.645 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.411 3.626 -0.390 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.758 3.963 -2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.459 5.372 -3.975 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.007 3.683 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.657 4.913 -2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.001 6.348 -2.199 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.197 5.891 -0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.507 5.356 -0.806 1.00 0.00 H new ATOM 191 N HIS A 14 -8.958 3.108 0.979 1.00 0.00 N ATOM 192 CA HIS A 14 -7.899 3.775 1.796 1.00 0.00 C ATOM 193 C HIS A 14 -6.767 2.781 2.094 1.00 0.00 C ATOM 194 O HIS A 14 -5.607 3.066 1.866 1.00 0.00 O ATOM 195 CB HIS A 14 -8.606 4.203 3.090 1.00 0.00 C ATOM 196 CG HIS A 14 -7.590 4.638 4.113 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.082 5.926 4.152 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.980 3.965 5.142 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.209 5.987 5.174 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.109 4.818 5.811 1.00 0.00 N ATOM 0 H HIS A 14 -9.787 2.820 1.499 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.448 4.625 1.284 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.298 5.019 2.883 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.197 3.375 3.482 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.151 2.929 5.394 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.656 6.874 5.446 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.521 4.598 6.615 1.00 0.00 H new ATOM 208 N GLN A 15 -7.103 1.618 2.600 1.00 0.00 N ATOM 209 CA GLN A 15 -6.054 0.596 2.919 1.00 0.00 C ATOM 210 C GLN A 15 -5.255 0.235 1.659 1.00 0.00 C ATOM 211 O GLN A 15 -4.043 0.197 1.681 1.00 0.00 O ATOM 212 CB GLN A 15 -6.822 -0.624 3.440 1.00 0.00 C ATOM 213 CG GLN A 15 -6.354 -0.963 4.859 1.00 0.00 C ATOM 214 CD GLN A 15 -6.996 0.001 5.861 1.00 0.00 C ATOM 215 OE1 GLN A 15 -8.162 -0.123 6.180 1.00 0.00 O ATOM 216 NE2 GLN A 15 -6.281 0.962 6.377 1.00 0.00 N ATOM 0 H GLN A 15 -8.060 1.332 2.806 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.336 0.965 3.651 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.893 -0.419 3.439 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.660 -1.476 2.780 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.623 -1.990 5.105 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.268 -0.895 4.920 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.302 1.069 6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.701 1.607 7.046 1.00 0.00 H new ATOM 225 N ASN A 16 -5.929 -0.023 0.563 1.00 0.00 N ATOM 226 CA ASN A 16 -5.213 -0.380 -0.705 1.00 0.00 C ATOM 227 C ASN A 16 -4.170 0.690 -1.069 1.00 0.00 C ATOM 228 O ASN A 16 -3.133 0.385 -1.621 1.00 0.00 O ATOM 229 CB ASN A 16 -6.308 -0.452 -1.775 1.00 0.00 C ATOM 230 CG ASN A 16 -5.735 -1.051 -3.062 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.827 -2.242 -3.283 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.143 -0.271 -3.925 1.00 0.00 N ATOM 0 H ASN A 16 -6.946 -0.002 0.491 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.669 -1.320 -0.611 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.139 -1.060 -1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.704 0.544 -1.971 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.758 -0.661 -4.785 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.066 0.729 -3.740 1.00 0.00 H new ATOM 239 N ILE A 17 -4.434 1.938 -0.764 1.00 0.00 N ATOM 240 CA ILE A 17 -3.450 3.017 -1.093 1.00 0.00 C ATOM 241 C ILE A 17 -2.416 3.150 0.036 1.00 0.00 C ATOM 242 O ILE A 17 -1.228 3.239 -0.209 1.00 0.00 O ATOM 243 CB ILE A 17 -4.288 4.298 -1.227 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.275 4.152 -2.396 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.370 5.499 -1.481 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.512 4.044 -3.721 1.00 0.00 C ATOM 0 H ILE A 17 -5.286 2.255 -0.302 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.892 2.807 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.842 4.458 -0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.894 3.267 -2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.947 5.010 -2.424 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.971 6.403 -1.575 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.676 5.609 -0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.809 5.340 -2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.221 3.941 -4.542 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.913 4.942 -3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.859 3.172 -3.695 1.00 0.00 H new ATOM 258 N VAL A 18 -2.863 3.160 1.268 1.00 0.00 N ATOM 259 CA VAL A 18 -1.916 3.285 2.422 1.00 0.00 C ATOM 260 C VAL A 18 -0.973 2.073 2.481 1.00 0.00 C ATOM 261 O VAL A 18 0.197 2.206 2.789 1.00 0.00 O ATOM 262 CB VAL A 18 -2.815 3.343 3.667 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.970 3.197 4.936 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.544 4.689 3.704 1.00 0.00 C ATOM 0 H VAL A 18 -3.847 3.087 1.526 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.279 4.166 2.339 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.537 2.528 3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.618 3.240 5.811 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.448 2.240 4.917 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.242 4.007 4.984 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.183 4.733 4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.814 5.497 3.744 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.155 4.796 2.808 1.00 0.00 H new ATOM 274 N ASP A 19 -1.475 0.901 2.185 1.00 0.00 N ATOM 275 CA ASP A 19 -0.617 -0.328 2.223 1.00 0.00 C ATOM 276 C ASP A 19 0.389 -0.346 1.060 1.00 0.00 C ATOM 277 O ASP A 19 1.315 -1.132 1.054 1.00 0.00 O ATOM 278 CB ASP A 19 -1.588 -1.506 2.105 1.00 0.00 C ATOM 279 CG ASP A 19 -2.077 -1.905 3.500 1.00 0.00 C ATOM 280 OD1 ASP A 19 -1.365 -2.637 4.169 1.00 0.00 O ATOM 281 OD2 ASP A 19 -3.153 -1.472 3.877 1.00 0.00 O ATOM 0 H ASP A 19 -2.446 0.739 1.917 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.028 -0.369 3.139 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.435 -1.232 1.476 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.095 -2.351 1.625 1.00 0.00 H new ATOM 286 N VAL A 20 0.227 0.506 0.081 1.00 0.00 N ATOM 287 CA VAL A 20 1.196 0.520 -1.057 1.00 0.00 C ATOM 288 C VAL A 20 2.174 1.701 -0.911 1.00 0.00 C ATOM 289 O VAL A 20 3.111 1.832 -1.672 1.00 0.00 O ATOM 290 CB VAL A 20 0.335 0.661 -2.317 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.236 0.782 -3.546 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.551 -0.580 -2.467 1.00 0.00 C ATOM 0 H VAL A 20 -0.529 1.188 0.019 1.00 0.00 H new ATOM 0 HA VAL A 20 1.807 -0.382 -1.093 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.286 1.553 -2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.620 0.882 -4.440 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.874 1.660 -3.444 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.857 -0.110 -3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.165 -0.483 -3.362 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.077 -1.467 -2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.196 -0.674 -1.593 1.00 0.00 H new ATOM 385 N LEU A 26 7.704 4.187 2.671 1.00 0.00 N ATOM 386 CA LEU A 26 7.833 4.209 4.168 1.00 0.00 C ATOM 387 C LEU A 26 7.568 5.616 4.728 1.00 0.00 C ATOM 388 O LEU A 26 8.088 5.988 5.764 1.00 0.00 O ATOM 389 CB LEU A 26 9.271 3.763 4.462 1.00 0.00 C ATOM 390 CG LEU A 26 9.269 2.728 5.592 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.920 1.433 5.102 1.00 0.00 C ATOM 392 CD2 LEU A 26 10.055 3.275 6.784 1.00 0.00 C ATOM 0 HA LEU A 26 7.102 3.553 4.642 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.720 3.336 3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.878 4.623 4.744 1.00 0.00 H new ATOM 0 HG LEU A 26 8.242 2.524 5.896 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.918 0.698 5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.360 1.043 4.252 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.947 1.635 4.797 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.054 2.540 7.589 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.082 3.479 6.480 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.590 4.197 7.134 1.00 0.00 H new ATOM 404 N SER A 27 6.753 6.395 4.058 1.00 0.00 N ATOM 405 CA SER A 27 6.443 7.776 4.555 1.00 0.00 C ATOM 406 C SER A 27 5.712 7.716 5.910 1.00 0.00 C ATOM 407 O SER A 27 6.126 8.366 6.851 1.00 0.00 O ATOM 408 CB SER A 27 5.548 8.429 3.487 1.00 0.00 C ATOM 409 OG SER A 27 5.225 7.485 2.469 1.00 0.00 O ATOM 0 H SER A 27 6.288 6.135 3.188 1.00 0.00 H new ATOM 0 HA SER A 27 7.356 8.351 4.712 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.634 8.804 3.948 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.059 9.286 3.049 1.00 0.00 H new ATOM 0 HG SER A 27 4.654 7.912 1.796 1.00 0.00 H new ATOM 415 N PRO A 28 4.645 6.939 5.975 1.00 0.00 N ATOM 416 CA PRO A 28 3.872 6.814 7.242 1.00 0.00 C ATOM 417 C PRO A 28 4.630 5.969 8.282 1.00 0.00 C ATOM 418 O PRO A 28 4.228 5.885 9.428 1.00 0.00 O ATOM 419 CB PRO A 28 2.587 6.112 6.811 1.00 0.00 C ATOM 420 CG PRO A 28 2.949 5.362 5.570 1.00 0.00 C ATOM 421 CD PRO A 28 4.064 6.119 4.899 1.00 0.00 C ATOM 0 HA PRO A 28 3.695 7.778 7.719 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.227 5.438 7.588 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.791 6.831 6.619 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.265 4.347 5.813 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.088 5.278 4.907 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.803 5.442 4.471 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.690 6.739 4.084 1.00 0.00 H new ATOM 429 N ALA A 29 5.716 5.347 7.896 1.00 0.00 N ATOM 430 CA ALA A 29 6.495 4.515 8.863 1.00 0.00 C ATOM 431 C ALA A 29 7.695 5.307 9.396 1.00 0.00 C ATOM 432 O ALA A 29 7.954 5.322 10.584 1.00 0.00 O ATOM 433 CB ALA A 29 6.963 3.301 8.056 1.00 0.00 C ATOM 0 H ALA A 29 6.097 5.380 6.951 1.00 0.00 H new ATOM 0 HA ALA A 29 5.901 4.222 9.729 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.544 2.639 8.698 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.096 2.764 7.671 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.582 3.634 7.223 1.00 0.00 H new ATOM 439 N ILE A 30 8.424 5.971 8.527 1.00 0.00 N ATOM 440 CA ILE A 30 9.610 6.769 8.979 1.00 0.00 C ATOM 441 C ILE A 30 9.169 7.888 9.942 1.00 0.00 C ATOM 442 O ILE A 30 9.897 8.264 10.842 1.00 0.00 O ATOM 443 CB ILE A 30 10.229 7.331 7.681 1.00 0.00 C ATOM 444 CG1 ILE A 30 11.755 7.445 7.837 1.00 0.00 C ATOM 445 CG2 ILE A 30 9.639 8.706 7.340 1.00 0.00 C ATOM 446 CD1 ILE A 30 12.112 8.503 8.886 1.00 0.00 C ATOM 0 H ILE A 30 8.248 5.994 7.523 1.00 0.00 H new ATOM 0 HA ILE A 30 10.334 6.172 9.533 1.00 0.00 H new ATOM 0 HB ILE A 30 9.995 6.645 6.867 1.00 0.00 H new ATOM 0 HG12 ILE A 30 12.169 6.480 8.130 1.00 0.00 H new ATOM 0 HG13 ILE A 30 12.205 7.708 6.880 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.092 9.079 6.422 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.562 8.616 7.202 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.844 9.402 8.154 1.00 0.00 H new ATOM 0 HD11 ILE A 30 13.196 8.569 8.982 1.00 0.00 H new ATOM 0 HD12 ILE A 30 11.716 9.470 8.577 1.00 0.00 H new ATOM 0 HD13 ILE A 30 11.679 8.224 9.846 1.00 0.00 H new ATOM 458 N THR A 31 7.979 8.404 9.764 1.00 0.00 N ATOM 459 CA THR A 31 7.471 9.485 10.669 1.00 0.00 C ATOM 460 C THR A 31 7.268 8.937 12.088 1.00 0.00 C ATOM 461 O THR A 31 7.402 9.654 13.061 1.00 0.00 O ATOM 462 CB THR A 31 6.128 9.925 10.068 1.00 0.00 C ATOM 463 OG1 THR A 31 5.401 8.783 9.627 1.00 0.00 O ATOM 464 CG2 THR A 31 6.376 10.860 8.883 1.00 0.00 C ATOM 0 H THR A 31 7.332 8.123 9.027 1.00 0.00 H new ATOM 0 HA THR A 31 8.172 10.316 10.743 1.00 0.00 H new ATOM 0 HB THR A 31 5.550 10.449 10.829 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.539 8.659 8.665 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.421 11.171 8.459 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.926 11.738 9.221 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.958 10.338 8.123 1.00 0.00 H new ATOM 472 N LYS A 32 6.955 7.667 12.209 1.00 0.00 N ATOM 473 CA LYS A 32 6.754 7.061 13.560 1.00 0.00 C ATOM 474 C LYS A 32 8.005 6.272 13.986 1.00 0.00 C ATOM 475 O LYS A 32 7.949 5.447 14.877 1.00 0.00 O ATOM 476 CB LYS A 32 5.554 6.122 13.394 1.00 0.00 C ATOM 477 CG LYS A 32 4.667 6.192 14.640 1.00 0.00 C ATOM 478 CD LYS A 32 3.665 5.032 14.623 1.00 0.00 C ATOM 479 CE LYS A 32 4.345 3.758 15.138 1.00 0.00 C ATOM 480 NZ LYS A 32 3.256 2.741 15.217 1.00 0.00 N ATOM 0 H LYS A 32 6.830 7.025 11.426 1.00 0.00 H new ATOM 0 HA LYS A 32 6.582 7.814 14.329 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.980 6.403 12.511 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.899 5.100 13.238 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.281 6.142 15.539 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.137 7.144 14.668 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.803 5.273 15.245 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.293 4.874 13.611 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.138 3.435 14.464 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.803 3.922 16.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.646 1.841 15.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.518 3.072 15.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.844 2.600 14.273 1.00 0.00 H new ATOM 494 N TYR A 33 9.130 6.525 13.359 1.00 0.00 N ATOM 495 CA TYR A 33 10.385 5.800 13.727 1.00 0.00 C ATOM 496 C TYR A 33 11.337 6.745 14.472 1.00 0.00 C ATOM 497 O TYR A 33 12.047 6.338 15.373 1.00 0.00 O ATOM 498 CB TYR A 33 11.000 5.356 12.395 1.00 0.00 C ATOM 499 CG TYR A 33 10.963 3.849 12.295 1.00 0.00 C ATOM 500 CD1 TYR A 33 11.708 3.068 13.188 1.00 0.00 C ATOM 501 CD2 TYR A 33 10.183 3.230 11.309 1.00 0.00 C ATOM 502 CE1 TYR A 33 11.673 1.672 13.096 1.00 0.00 C ATOM 503 CE2 TYR A 33 10.148 1.834 11.217 1.00 0.00 C ATOM 504 CZ TYR A 33 10.893 1.055 12.111 1.00 0.00 C ATOM 505 OH TYR A 33 10.858 -0.322 12.021 1.00 0.00 O ATOM 0 H TYR A 33 9.231 7.205 12.606 1.00 0.00 H new ATOM 0 HA TYR A 33 10.194 4.952 14.385 1.00 0.00 H new ATOM 0 HB2 TYR A 33 10.451 5.799 11.564 1.00 0.00 H new ATOM 0 HB3 TYR A 33 12.028 5.710 12.322 1.00 0.00 H new ATOM 0 HD1 TYR A 33 12.310 3.544 13.948 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.608 3.831 10.620 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.248 1.071 13.785 1.00 0.00 H new ATOM 0 HE2 TYR A 33 9.547 1.358 10.457 1.00 0.00 H new ATOM 0 HH TYR A 33 10.268 -0.587 11.285 1.00 0.00 H new ATOM 515 N VAL A 34 11.351 8.004 14.103 1.00 0.00 N ATOM 516 CA VAL A 34 12.248 8.984 14.788 1.00 0.00 C ATOM 517 C VAL A 34 11.548 9.535 16.039 1.00 0.00 C ATOM 518 O VAL A 34 10.338 9.467 16.158 1.00 0.00 O ATOM 519 CB VAL A 34 12.489 10.097 13.756 1.00 0.00 C ATOM 520 CG1 VAL A 34 13.474 11.125 14.320 1.00 0.00 C ATOM 521 CG2 VAL A 34 13.077 9.492 12.475 1.00 0.00 C ATOM 0 H VAL A 34 10.778 8.394 13.355 1.00 0.00 H new ATOM 0 HA VAL A 34 13.187 8.538 15.117 1.00 0.00 H new ATOM 0 HB VAL A 34 11.540 10.585 13.533 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.641 11.911 13.584 1.00 0.00 H new ATOM 0 HG12 VAL A 34 13.063 11.561 15.230 1.00 0.00 H new ATOM 0 HG13 VAL A 34 14.421 10.635 14.548 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.247 10.283 11.744 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.022 9.001 12.705 1.00 0.00 H new ATOM 0 HG23 VAL A 34 12.380 8.762 12.064 1.00 0.00 H new