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 Single : A 12 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.065) USER MOD Single : A 14 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-1.8!) USER MOD Single : A 15 GLN : amide:sc= -0.0914 X(o=-0.091,f=-0.091) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.048 USER MOD Single : A 31 THR OG1 : rot -96:sc= 0.674 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 -15.796 -0.923 0.041 1.00 0.00 N ATOM 111 CA GLY A 9 -15.077 -0.268 -1.095 1.00 0.00 C ATOM 112 C GLY A 9 -14.242 0.901 -0.573 1.00 0.00 C ATOM 113 O GLY A 9 -13.029 0.898 -0.674 1.00 0.00 O ATOM 0 HA2 GLY A 9 -14.434 -0.991 -1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.794 0.087 -1.835 1.00 0.00 H new ATOM 117 N LEU A 10 -14.882 1.902 -0.014 1.00 0.00 N ATOM 118 CA LEU A 10 -14.126 3.082 0.521 1.00 0.00 C ATOM 119 C LEU A 10 -13.164 2.639 1.629 1.00 0.00 C ATOM 120 O LEU A 10 -12.003 3.003 1.628 1.00 0.00 O ATOM 121 CB LEU A 10 -15.196 4.032 1.080 1.00 0.00 C ATOM 122 CG LEU A 10 -14.882 5.480 0.679 1.00 0.00 C ATOM 123 CD1 LEU A 10 -13.532 5.901 1.266 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.833 5.598 -0.849 1.00 0.00 C ATOM 0 H LEU A 10 -15.895 1.953 0.095 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.522 3.564 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -16.178 3.747 0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.235 3.948 2.166 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.664 6.132 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.315 6.930 0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.569 5.829 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.749 5.245 0.886 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.610 6.628 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.057 4.940 -1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.797 5.310 -1.267 1.00 0.00 H new ATOM 136 N LEU A 11 -13.635 1.846 2.565 1.00 0.00 N ATOM 137 CA LEU A 11 -12.743 1.364 3.666 1.00 0.00 C ATOM 138 C LEU A 11 -11.550 0.607 3.070 1.00 0.00 C ATOM 139 O LEU A 11 -10.413 0.824 3.449 1.00 0.00 O ATOM 140 CB LEU A 11 -13.612 0.425 4.512 1.00 0.00 C ATOM 141 CG LEU A 11 -12.884 0.082 5.815 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.876 0.107 6.980 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.267 -1.315 5.706 1.00 0.00 C ATOM 0 H LEU A 11 -14.598 1.513 2.612 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.342 2.182 4.264 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.568 0.899 4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.829 -0.486 3.955 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.097 0.816 5.990 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.356 -0.137 7.906 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.316 1.101 7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.664 -0.625 6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.749 -1.558 6.634 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.054 -2.048 5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.558 -1.336 4.879 1.00 0.00 H new ATOM 155 N HIS A 12 -11.806 -0.267 2.125 1.00 0.00 N ATOM 156 CA HIS A 12 -10.695 -1.031 1.481 1.00 0.00 C ATOM 157 C HIS A 12 -9.823 -0.084 0.645 1.00 0.00 C ATOM 158 O HIS A 12 -8.629 -0.276 0.525 1.00 0.00 O ATOM 159 CB HIS A 12 -11.388 -2.063 0.583 1.00 0.00 C ATOM 160 CG HIS A 12 -10.474 -3.236 0.353 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.570 -4.033 -0.777 1.00 0.00 N ATOM 162 CD2 HIS A 12 -9.448 -3.764 1.098 1.00 0.00 C ATOM 163 CE1 HIS A 12 -9.626 -4.988 -0.681 1.00 0.00 C ATOM 164 NE2 HIS A 12 -8.914 -4.870 0.442 1.00 0.00 N ATOM 0 H HIS A 12 -12.739 -0.483 1.773 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.040 -1.506 2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.315 -2.399 1.048 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.656 -1.607 -0.370 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.107 -3.380 2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.464 -5.756 -1.423 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.144 -5.463 0.753 1.00 0.00 H new ATOM 172 N LEU A 13 -10.416 0.941 0.077 1.00 0.00 N ATOM 173 CA LEU A 13 -9.631 1.916 -0.745 1.00 0.00 C ATOM 174 C LEU A 13 -8.561 2.588 0.121 1.00 0.00 C ATOM 175 O LEU A 13 -7.425 2.731 -0.287 1.00 0.00 O ATOM 176 CB LEU A 13 -10.656 2.948 -1.239 1.00 0.00 C ATOM 177 CG LEU A 13 -10.537 3.123 -2.758 1.00 0.00 C ATOM 178 CD1 LEU A 13 -9.146 3.655 -3.111 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.760 1.775 -3.452 1.00 0.00 C ATOM 0 H LEU A 13 -11.413 1.144 0.148 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.115 1.435 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.664 2.624 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.491 3.903 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.291 3.834 -3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.067 3.778 -4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.990 4.618 -2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.389 2.949 -2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.675 1.903 -4.531 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.010 1.062 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.754 1.400 -3.208 1.00 0.00 H new ATOM 191 N HIS A 14 -8.915 2.991 1.321 1.00 0.00 N ATOM 192 CA HIS A 14 -7.914 3.642 2.224 1.00 0.00 C ATOM 193 C HIS A 14 -6.772 2.660 2.513 1.00 0.00 C ATOM 194 O HIS A 14 -5.618 2.954 2.271 1.00 0.00 O ATOM 195 CB HIS A 14 -8.692 3.988 3.506 1.00 0.00 C ATOM 196 CG HIS A 14 -7.753 4.039 4.688 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.797 3.099 5.706 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.740 4.905 5.024 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.840 3.419 6.596 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.167 4.511 6.229 1.00 0.00 N ATOM 0 H HIS A 14 -9.852 2.897 1.712 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.464 4.533 1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.193 4.949 3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.469 3.243 3.681 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.435 5.761 4.441 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.641 2.860 7.498 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.398 4.960 6.725 1.00 0.00 H new ATOM 208 N GLN A 15 -7.092 1.493 3.021 1.00 0.00 N ATOM 209 CA GLN A 15 -6.031 0.481 3.324 1.00 0.00 C ATOM 210 C GLN A 15 -5.251 0.129 2.049 1.00 0.00 C ATOM 211 O GLN A 15 -4.053 -0.058 2.082 1.00 0.00 O ATOM 212 CB GLN A 15 -6.783 -0.747 3.856 1.00 0.00 C ATOM 213 CG GLN A 15 -6.072 -1.289 5.101 1.00 0.00 C ATOM 214 CD GLN A 15 -6.232 -0.301 6.262 1.00 0.00 C ATOM 215 OE1 GLN A 15 -7.329 -0.069 6.733 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.176 0.293 6.748 1.00 0.00 N ATOM 0 H GLN A 15 -8.044 1.198 3.239 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.304 0.853 4.046 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.811 -0.478 4.100 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.829 -1.518 3.087 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.489 -2.258 5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.015 -1.446 4.888 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.255 0.099 6.354 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.272 0.951 7.522 1.00 0.00 H new ATOM 225 N ASN A 16 -5.928 0.050 0.928 1.00 0.00 N ATOM 226 CA ASN A 16 -5.236 -0.281 -0.358 1.00 0.00 C ATOM 227 C ASN A 16 -4.220 0.812 -0.717 1.00 0.00 C ATOM 228 O ASN A 16 -3.095 0.526 -1.081 1.00 0.00 O ATOM 229 CB ASN A 16 -6.353 -0.346 -1.404 1.00 0.00 C ATOM 230 CG ASN A 16 -5.781 -0.831 -2.736 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.598 -2.016 -2.934 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.489 0.037 -3.665 1.00 0.00 N ATOM 0 H ASN A 16 -6.934 0.201 0.848 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.680 -1.217 -0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.141 -1.020 -1.068 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.807 0.637 -1.528 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.107 -0.279 -4.557 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.642 1.032 -3.500 1.00 0.00 H new ATOM 239 N ILE A 17 -4.604 2.062 -0.612 1.00 0.00 N ATOM 240 CA ILE A 17 -3.655 3.174 -0.939 1.00 0.00 C ATOM 241 C ILE A 17 -2.597 3.304 0.169 1.00 0.00 C ATOM 242 O ILE A 17 -1.461 3.656 -0.088 1.00 0.00 O ATOM 243 CB ILE A 17 -4.520 4.442 -1.017 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.427 4.379 -2.256 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.623 5.683 -1.103 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.577 4.353 -3.532 1.00 0.00 C ATOM 0 H ILE A 17 -5.533 2.360 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.121 2.998 -1.873 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.136 4.505 -0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.056 3.490 -2.211 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.094 5.241 -2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.244 6.577 -1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.989 5.735 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.998 5.619 -1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.230 4.308 -4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.967 5.255 -3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.929 3.477 -3.519 1.00 0.00 H new ATOM 258 N VAL A 18 -2.961 3.017 1.393 1.00 0.00 N ATOM 259 CA VAL A 18 -1.978 3.117 2.518 1.00 0.00 C ATOM 260 C VAL A 18 -0.996 1.934 2.483 1.00 0.00 C ATOM 261 O VAL A 18 0.068 1.990 3.071 1.00 0.00 O ATOM 262 CB VAL A 18 -2.831 3.102 3.796 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.942 2.923 5.027 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.582 4.430 3.917 1.00 0.00 C ATOM 0 H VAL A 18 -3.898 2.717 1.664 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.368 4.018 2.457 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.536 2.272 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.561 2.914 5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.400 1.980 4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.230 3.747 5.085 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.189 4.424 4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.866 5.250 3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.227 4.563 3.049 1.00 0.00 H new ATOM 274 N ASP A 19 -1.336 0.873 1.790 1.00 0.00 N ATOM 275 CA ASP A 19 -0.409 -0.299 1.710 1.00 0.00 C ATOM 276 C ASP A 19 0.310 -0.335 0.350 1.00 0.00 C ATOM 277 O ASP A 19 0.831 -1.357 -0.055 1.00 0.00 O ATOM 278 CB ASP A 19 -1.293 -1.539 1.883 1.00 0.00 C ATOM 279 CG ASP A 19 -1.026 -2.171 3.251 1.00 0.00 C ATOM 280 OD1 ASP A 19 -1.612 -1.713 4.218 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.238 -3.102 3.309 1.00 0.00 O ATOM 0 H ASP A 19 -2.212 0.769 1.278 1.00 0.00 H new ATOM 0 HA ASP A 19 0.367 -0.247 2.474 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.344 -1.264 1.797 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.086 -2.259 1.091 1.00 0.00 H new ATOM 286 N VAL A 20 0.356 0.768 -0.358 1.00 0.00 N ATOM 287 CA VAL A 20 1.056 0.775 -1.679 1.00 0.00 C ATOM 288 C VAL A 20 2.271 1.713 -1.643 1.00 0.00 C ATOM 289 O VAL A 20 3.290 1.437 -2.246 1.00 0.00 O ATOM 290 CB VAL A 20 0.006 1.239 -2.700 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.068 2.769 -2.739 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.391 0.714 -4.085 1.00 0.00 C ATOM 0 H VAL A 20 -0.058 1.658 -0.080 1.00 0.00 H new ATOM 0 HA VAL A 20 1.446 -0.208 -1.942 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.969 0.850 -2.408 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.817 3.079 -3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.343 3.145 -1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.904 3.173 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.349 1.039 -4.816 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.370 1.104 -4.363 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.427 -0.375 -4.064 1.00 0.00 H new ATOM 385 N LEU A 26 9.604 3.378 1.153 1.00 0.00 N ATOM 386 CA LEU A 26 9.346 4.603 1.977 1.00 0.00 C ATOM 387 C LEU A 26 9.931 5.844 1.286 1.00 0.00 C ATOM 388 O LEU A 26 10.894 6.429 1.746 1.00 0.00 O ATOM 389 CB LEU A 26 10.033 4.345 3.324 1.00 0.00 C ATOM 390 CG LEU A 26 9.489 3.056 3.952 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.245 2.759 5.249 1.00 0.00 C ATOM 392 CD2 LEU A 26 7.998 3.222 4.263 1.00 0.00 C ATOM 0 HA LEU A 26 8.280 4.792 2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.111 4.263 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.863 5.186 3.996 1.00 0.00 H new ATOM 0 HG LEU A 26 9.625 2.232 3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.857 1.843 5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.306 2.636 5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.111 3.586 5.946 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.615 2.304 4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.862 4.049 4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.455 3.431 3.341 1.00 0.00 H new ATOM 404 N SER A 27 9.352 6.237 0.179 1.00 0.00 N ATOM 405 CA SER A 27 9.858 7.433 -0.572 1.00 0.00 C ATOM 406 C SER A 27 9.980 8.667 0.344 1.00 0.00 C ATOM 407 O SER A 27 11.010 9.310 0.353 1.00 0.00 O ATOM 408 CB SER A 27 8.834 7.689 -1.684 1.00 0.00 C ATOM 409 OG SER A 27 8.457 6.454 -2.282 1.00 0.00 O ATOM 0 H SER A 27 8.544 5.778 -0.242 1.00 0.00 H new ATOM 0 HA SER A 27 10.856 7.250 -0.970 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.956 8.189 -1.275 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.258 8.354 -2.436 1.00 0.00 H new ATOM 0 HG SER A 27 7.801 6.621 -2.991 1.00 0.00 H new ATOM 415 N PRO A 28 8.930 8.969 1.088 1.00 0.00 N ATOM 416 CA PRO A 28 8.963 10.150 1.998 1.00 0.00 C ATOM 417 C PRO A 28 9.906 9.919 3.193 1.00 0.00 C ATOM 418 O PRO A 28 10.240 10.844 3.909 1.00 0.00 O ATOM 419 CB PRO A 28 7.514 10.289 2.462 1.00 0.00 C ATOM 420 CG PRO A 28 6.929 8.923 2.315 1.00 0.00 C ATOM 421 CD PRO A 28 7.638 8.264 1.160 1.00 0.00 C ATOM 0 HA PRO A 28 9.340 11.045 1.504 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.462 10.632 3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.974 11.017 1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.062 8.346 3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.857 8.980 2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.775 7.196 1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.074 8.368 0.233 1.00 0.00 H new ATOM 429 N ALA A 29 10.338 8.702 3.408 1.00 0.00 N ATOM 430 CA ALA A 29 11.262 8.419 4.548 1.00 0.00 C ATOM 431 C ALA A 29 12.711 8.350 4.052 1.00 0.00 C ATOM 432 O ALA A 29 13.614 8.853 4.693 1.00 0.00 O ATOM 433 CB ALA A 29 10.816 7.063 5.096 1.00 0.00 C ATOM 0 H ALA A 29 10.090 7.891 2.842 1.00 0.00 H new ATOM 0 HA ALA A 29 11.225 9.197 5.311 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.449 6.785 5.939 1.00 0.00 H new ATOM 0 HB2 ALA A 29 9.779 7.127 5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.901 6.309 4.314 1.00 0.00 H new ATOM 439 N ILE A 30 12.940 7.729 2.917 1.00 0.00 N ATOM 440 CA ILE A 30 14.334 7.626 2.377 1.00 0.00 C ATOM 441 C ILE A 30 14.841 8.997 1.898 1.00 0.00 C ATOM 442 O ILE A 30 16.032 9.232 1.833 1.00 0.00 O ATOM 443 CB ILE A 30 14.251 6.624 1.213 1.00 0.00 C ATOM 444 CG1 ILE A 30 15.668 6.233 0.778 1.00 0.00 C ATOM 445 CG2 ILE A 30 13.508 7.247 0.024 1.00 0.00 C ATOM 446 CD1 ILE A 30 15.617 4.930 -0.025 1.00 0.00 C ATOM 0 H ILE A 30 12.221 7.289 2.342 1.00 0.00 H new ATOM 0 HA ILE A 30 15.039 7.294 3.139 1.00 0.00 H new ATOM 0 HB ILE A 30 13.707 5.740 1.546 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.106 7.027 0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.307 6.108 1.653 1.00 0.00 H new ATOM 0 HG21 ILE A 30 13.457 6.526 -0.792 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.498 7.521 0.329 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.040 8.137 -0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.625 4.653 -0.334 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.196 4.137 0.594 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.993 5.071 -0.908 1.00 0.00 H new ATOM 458 N THR A 31 13.948 9.900 1.572 1.00 0.00 N ATOM 459 CA THR A 31 14.377 11.259 1.104 1.00 0.00 C ATOM 460 C THR A 31 15.122 11.993 2.225 1.00 0.00 C ATOM 461 O THR A 31 16.177 12.561 2.010 1.00 0.00 O ATOM 462 CB THR A 31 13.082 12.000 0.743 1.00 0.00 C ATOM 463 OG1 THR A 31 12.061 11.663 1.677 1.00 0.00 O ATOM 464 CG2 THR A 31 12.642 11.605 -0.670 1.00 0.00 C ATOM 0 H THR A 31 12.939 9.756 1.609 1.00 0.00 H new ATOM 0 HA THR A 31 15.055 11.201 0.253 1.00 0.00 H new ATOM 0 HB THR A 31 13.259 13.075 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.508 10.942 1.311 1.00 0.00 H new ATOM 0 HG21 THR A 31 11.722 12.132 -0.925 1.00 0.00 H new ATOM 0 HG22 THR A 31 13.423 11.872 -1.382 1.00 0.00 H new ATOM 0 HG23 THR A 31 12.467 10.530 -0.709 1.00 0.00 H new ATOM 472 N LYS A 32 14.588 11.968 3.422 1.00 0.00 N ATOM 473 CA LYS A 32 15.271 12.650 4.566 1.00 0.00 C ATOM 474 C LYS A 32 16.232 11.676 5.272 1.00 0.00 C ATOM 475 O LYS A 32 16.626 11.893 6.401 1.00 0.00 O ATOM 476 CB LYS A 32 14.143 13.081 5.509 1.00 0.00 C ATOM 477 CG LYS A 32 13.247 14.105 4.803 1.00 0.00 C ATOM 478 CD LYS A 32 12.794 15.173 5.804 1.00 0.00 C ATOM 479 CE LYS A 32 13.183 16.563 5.289 1.00 0.00 C ATOM 480 NZ LYS A 32 12.141 16.917 4.280 1.00 0.00 N ATOM 0 H LYS A 32 13.710 11.505 3.656 1.00 0.00 H new ATOM 0 HA LYS A 32 15.870 13.500 4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.555 12.214 5.809 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.561 13.513 6.418 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.789 14.571 3.980 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.379 13.606 4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.715 15.117 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.254 14.993 6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.207 17.290 6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.177 16.552 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.345 17.858 3.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.145 16.213 3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.206 16.928 4.736 1.00 0.00 H new ATOM 494 N TYR A 33 16.611 10.606 4.611 1.00 0.00 N ATOM 495 CA TYR A 33 17.545 9.620 5.232 1.00 0.00 C ATOM 496 C TYR A 33 18.861 9.569 4.444 1.00 0.00 C ATOM 497 O TYR A 33 19.932 9.497 5.017 1.00 0.00 O ATOM 498 CB TYR A 33 16.815 8.279 5.152 1.00 0.00 C ATOM 499 CG TYR A 33 17.354 7.348 6.209 1.00 0.00 C ATOM 500 CD1 TYR A 33 16.882 7.436 7.523 1.00 0.00 C ATOM 501 CD2 TYR A 33 18.327 6.399 5.876 1.00 0.00 C ATOM 502 CE1 TYR A 33 17.382 6.575 8.505 1.00 0.00 C ATOM 503 CE2 TYR A 33 18.827 5.536 6.858 1.00 0.00 C ATOM 504 CZ TYR A 33 18.355 5.624 8.173 1.00 0.00 C ATOM 505 OH TYR A 33 18.848 4.774 9.142 1.00 0.00 O ATOM 0 H TYR A 33 16.310 10.375 3.664 1.00 0.00 H new ATOM 0 HA TYR A 33 17.802 9.882 6.259 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.744 8.427 5.294 1.00 0.00 H new ATOM 0 HB3 TYR A 33 16.947 7.839 4.163 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.131 8.169 7.779 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.692 6.333 4.862 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.018 6.643 9.519 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.577 4.802 6.601 1.00 0.00 H new ATOM 0 HH TYR A 33 19.515 4.176 8.744 1.00 0.00 H new ATOM 515 N VAL A 34 18.788 9.608 3.134 1.00 0.00 N ATOM 516 CA VAL A 34 20.035 9.564 2.312 1.00 0.00 C ATOM 517 C VAL A 34 20.497 10.993 1.997 1.00 0.00 C ATOM 518 O VAL A 34 20.234 11.526 0.934 1.00 0.00 O ATOM 519 CB VAL A 34 19.654 8.817 1.027 1.00 0.00 C ATOM 520 CG1 VAL A 34 20.908 8.582 0.179 1.00 0.00 C ATOM 521 CG2 VAL A 34 19.025 7.465 1.378 1.00 0.00 C ATOM 0 H VAL A 34 17.920 9.668 2.602 1.00 0.00 H new ATOM 0 HA VAL A 34 20.856 9.067 2.829 1.00 0.00 H new ATOM 0 HB VAL A 34 18.937 9.417 0.467 1.00 0.00 H new ATOM 0 HG11 VAL A 34 20.636 8.051 -0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.358 9.541 -0.079 1.00 0.00 H new ATOM 0 HG13 VAL A 34 21.624 7.986 0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 34 18.757 6.940 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 34 19.740 6.867 1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 34 18.130 7.625 1.980 1.00 0.00 H new