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= -0.179 X(o=-0.18,f=-0.026) USER MOD Single : A 14 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-1.7!) USER MOD Single : A 15 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.17) USER MOD Single : A 16 ASN : amide:sc= -0.0708 X(o=-0.071,f=-0.0013) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 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 -15.830 -0.911 0.751 1.00 0.00 N ATOM 111 CA GLY A 9 -15.550 -0.031 -0.425 1.00 0.00 C ATOM 112 C GLY A 9 -14.483 1.003 -0.058 1.00 0.00 C ATOM 113 O GLY A 9 -13.308 0.801 -0.300 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.211 -0.633 -1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.464 0.473 -0.740 1.00 0.00 H new ATOM 117 N LEU A 10 -14.886 2.107 0.526 1.00 0.00 N ATOM 118 CA LEU A 10 -13.897 3.164 0.914 1.00 0.00 C ATOM 119 C LEU A 10 -12.853 2.590 1.880 1.00 0.00 C ATOM 120 O LEU A 10 -11.679 2.894 1.782 1.00 0.00 O ATOM 121 CB LEU A 10 -14.721 4.263 1.597 1.00 0.00 C ATOM 122 CG LEU A 10 -15.003 5.389 0.597 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.305 5.096 -0.154 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.135 6.719 1.345 1.00 0.00 C ATOM 0 H LEU A 10 -15.857 2.322 0.751 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.351 3.548 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.659 3.850 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.180 4.655 2.459 1.00 0.00 H new ATOM 0 HG LEU A 10 -14.180 5.452 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.504 5.898 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.211 4.151 -0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -17.128 5.029 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.336 7.519 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.956 6.655 2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.207 6.931 1.877 1.00 0.00 H new ATOM 136 N LEU A 11 -13.271 1.754 2.802 1.00 0.00 N ATOM 137 CA LEU A 11 -12.303 1.145 3.770 1.00 0.00 C ATOM 138 C LEU A 11 -11.217 0.373 3.005 1.00 0.00 C ATOM 139 O LEU A 11 -10.037 0.540 3.251 1.00 0.00 O ATOM 140 CB LEU A 11 -13.140 0.191 4.632 1.00 0.00 C ATOM 141 CG LEU A 11 -12.722 0.322 6.100 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.883 -0.105 7.001 1.00 0.00 C ATOM 143 CD2 LEU A 11 -11.511 -0.576 6.370 1.00 0.00 C ATOM 0 H LEU A 11 -14.242 1.467 2.926 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.797 1.895 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.200 0.422 4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.001 -0.836 4.294 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.459 1.359 6.311 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.586 -0.012 8.046 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.745 0.534 6.811 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.146 -1.142 6.789 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.214 -0.482 7.415 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.773 -1.613 6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.683 -0.273 5.729 1.00 0.00 H new ATOM 155 N HIS A 12 -11.615 -0.457 2.068 1.00 0.00 N ATOM 156 CA HIS A 12 -10.615 -1.232 1.268 1.00 0.00 C ATOM 157 C HIS A 12 -9.798 -0.273 0.394 1.00 0.00 C ATOM 158 O HIS A 12 -8.590 -0.391 0.297 1.00 0.00 O ATOM 159 CB HIS A 12 -11.441 -2.186 0.395 1.00 0.00 C ATOM 160 CG HIS A 12 -10.848 -3.569 0.452 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.674 -4.347 -0.683 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.391 -4.331 1.499 1.00 0.00 C ATOM 163 CE1 HIS A 12 -10.133 -5.516 -0.294 1.00 0.00 C ATOM 164 NE2 HIS A 12 -9.940 -5.559 1.027 1.00 0.00 N ATOM 0 H HIS A 12 -12.590 -0.630 1.824 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.912 -1.776 1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.474 -2.208 0.741 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.458 -1.829 -0.635 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.383 -4.023 2.534 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.885 -6.322 -0.968 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.547 -6.327 1.572 1.00 0.00 H new ATOM 172 N LEU A 13 -10.450 0.682 -0.230 1.00 0.00 N ATOM 173 CA LEU A 13 -9.719 1.666 -1.091 1.00 0.00 C ATOM 174 C LEU A 13 -8.653 2.398 -0.264 1.00 0.00 C ATOM 175 O LEU A 13 -7.548 2.618 -0.724 1.00 0.00 O ATOM 176 CB LEU A 13 -10.793 2.647 -1.578 1.00 0.00 C ATOM 177 CG LEU A 13 -10.192 3.594 -2.624 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.118 3.669 -3.840 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.034 4.990 -2.018 1.00 0.00 C ATOM 0 H LEU A 13 -11.459 0.822 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.203 1.186 -1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.631 2.099 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.184 3.220 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.217 3.219 -2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.690 4.342 -4.583 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.231 2.675 -4.273 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.094 4.043 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.607 5.663 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.009 5.364 -1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.373 4.938 -1.153 1.00 0.00 H new ATOM 191 N HIS A 14 -8.975 2.765 0.956 1.00 0.00 N ATOM 192 CA HIS A 14 -7.978 3.470 1.821 1.00 0.00 C ATOM 193 C HIS A 14 -6.738 2.586 2.012 1.00 0.00 C ATOM 194 O HIS A 14 -5.617 3.041 1.881 1.00 0.00 O ATOM 195 CB HIS A 14 -8.694 3.695 3.158 1.00 0.00 C ATOM 196 CG HIS A 14 -7.731 4.291 4.149 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.376 5.630 4.122 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.034 3.739 5.196 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.501 5.838 5.124 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.258 4.717 5.810 1.00 0.00 N ATOM 0 H HIS A 14 -9.885 2.606 1.388 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.639 4.409 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.547 4.359 3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.084 2.751 3.537 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.081 2.703 5.497 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.050 6.794 5.346 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.637 4.603 6.611 1.00 0.00 H new ATOM 208 N GLN A 15 -6.935 1.323 2.307 1.00 0.00 N ATOM 209 CA GLN A 15 -5.772 0.401 2.489 1.00 0.00 C ATOM 210 C GLN A 15 -5.034 0.233 1.157 1.00 0.00 C ATOM 211 O GLN A 15 -3.828 0.110 1.122 1.00 0.00 O ATOM 212 CB GLN A 15 -6.374 -0.932 2.950 1.00 0.00 C ATOM 213 CG GLN A 15 -5.706 -1.377 4.257 1.00 0.00 C ATOM 214 CD GLN A 15 -6.001 -0.363 5.369 1.00 0.00 C ATOM 215 OE1 GLN A 15 -5.102 0.074 6.060 1.00 0.00 O ATOM 216 NE2 GLN A 15 -7.229 0.032 5.577 1.00 0.00 N ATOM 0 H GLN A 15 -7.851 0.892 2.429 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.050 0.781 3.213 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.449 -0.825 3.098 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.232 -1.691 2.181 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.073 -2.362 4.545 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.629 -1.467 4.112 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.987 -0.332 4.999 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.430 0.705 6.317 1.00 0.00 H new ATOM 225 N ASN A 16 -5.751 0.247 0.059 1.00 0.00 N ATOM 226 CA ASN A 16 -5.089 0.107 -1.274 1.00 0.00 C ATOM 227 C ASN A 16 -4.172 1.313 -1.553 1.00 0.00 C ATOM 228 O ASN A 16 -3.341 1.274 -2.439 1.00 0.00 O ATOM 229 CB ASN A 16 -6.237 0.059 -2.287 1.00 0.00 C ATOM 230 CG ASN A 16 -5.802 -0.727 -3.526 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.852 -0.219 -4.629 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.377 -1.954 -3.394 1.00 0.00 N ATOM 0 H ASN A 16 -6.765 0.349 0.029 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.461 -0.782 -1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.112 -0.409 -1.837 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.527 1.071 -2.570 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.088 -2.485 -4.216 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.334 -2.382 -2.469 1.00 0.00 H new ATOM 239 N ILE A 17 -4.318 2.378 -0.800 1.00 0.00 N ATOM 240 CA ILE A 17 -3.457 3.581 -1.010 1.00 0.00 C ATOM 241 C ILE A 17 -2.445 3.700 0.141 1.00 0.00 C ATOM 242 O ILE A 17 -1.304 4.068 -0.065 1.00 0.00 O ATOM 243 CB ILE A 17 -4.430 4.770 -1.007 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.382 4.666 -2.209 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.648 6.085 -1.088 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.581 4.645 -3.516 1.00 0.00 C ATOM 0 H ILE A 17 -5.000 2.464 -0.046 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.884 3.533 -1.936 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.009 4.752 -0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.985 3.761 -2.128 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.072 5.510 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.345 6.923 -1.085 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.981 6.165 -0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.061 6.104 -2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.265 4.571 -4.361 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.998 5.562 -3.600 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.909 3.787 -3.517 1.00 0.00 H new ATOM 258 N VAL A 18 -2.860 3.397 1.348 1.00 0.00 N ATOM 259 CA VAL A 18 -1.930 3.496 2.519 1.00 0.00 C ATOM 260 C VAL A 18 -1.082 2.225 2.648 1.00 0.00 C ATOM 261 O VAL A 18 0.105 2.288 2.903 1.00 0.00 O ATOM 262 CB VAL A 18 -2.844 3.664 3.742 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.016 3.574 5.026 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.532 5.030 3.681 1.00 0.00 C ATOM 0 H VAL A 18 -3.804 3.085 1.574 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.230 4.325 2.415 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.594 2.873 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.670 3.694 5.890 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.525 2.602 5.075 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.263 4.362 5.029 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.181 5.150 4.549 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.778 5.817 3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.128 5.097 2.771 1.00 0.00 H new ATOM 274 N ASP A 19 -1.685 1.077 2.475 1.00 0.00 N ATOM 275 CA ASP A 19 -0.919 -0.205 2.594 1.00 0.00 C ATOM 276 C ASP A 19 -0.072 -0.473 1.338 1.00 0.00 C ATOM 277 O ASP A 19 0.661 -1.440 1.281 1.00 0.00 O ATOM 278 CB ASP A 19 -1.979 -1.299 2.771 1.00 0.00 C ATOM 279 CG ASP A 19 -1.697 -2.078 4.057 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.889 -2.991 4.010 1.00 0.00 O ATOM 281 OD2 ASP A 19 -2.293 -1.748 5.069 1.00 0.00 O ATOM 0 H ASP A 19 -2.675 0.970 2.256 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.221 -0.171 3.430 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.973 -0.854 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.968 -1.973 1.915 1.00 0.00 H new ATOM 286 N VAL A 20 -0.153 0.368 0.337 1.00 0.00 N ATOM 287 CA VAL A 20 0.666 0.143 -0.893 1.00 0.00 C ATOM 288 C VAL A 20 1.791 1.183 -0.980 1.00 0.00 C ATOM 289 O VAL A 20 2.840 0.925 -1.537 1.00 0.00 O ATOM 290 CB VAL A 20 -0.310 0.281 -2.066 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.439 0.067 -3.383 1.00 0.00 C ATOM 292 CG2 VAL A 20 -1.410 -0.777 -1.936 1.00 0.00 C ATOM 0 H VAL A 20 -0.748 1.196 0.318 1.00 0.00 H new ATOM 0 HA VAL A 20 1.147 -0.835 -0.894 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.752 1.277 -2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.256 0.165 -4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.228 0.813 -3.478 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.879 -0.930 -3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.107 -0.682 -2.769 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.962 -1.771 -1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.945 -0.632 -0.997 1.00 0.00 H new ATOM 385 N LEU A 26 11.141 1.332 0.650 1.00 0.00 N ATOM 386 CA LEU A 26 12.113 0.672 1.580 1.00 0.00 C ATOM 387 C LEU A 26 13.539 0.702 1.007 1.00 0.00 C ATOM 388 O LEU A 26 14.488 0.360 1.686 1.00 0.00 O ATOM 389 CB LEU A 26 11.621 -0.772 1.714 1.00 0.00 C ATOM 390 CG LEU A 26 10.876 -0.943 3.041 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.416 -0.514 2.871 1.00 0.00 C ATOM 392 CD2 LEU A 26 10.928 -2.411 3.469 1.00 0.00 C ATOM 0 HA LEU A 26 12.158 1.184 2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.963 -1.021 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.465 -1.460 1.669 1.00 0.00 H new ATOM 0 HG LEU A 26 11.349 -0.323 3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.888 -0.637 3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.377 0.532 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.942 -1.131 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.398 -2.534 4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.457 -3.030 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.967 -2.717 3.593 1.00 0.00 H new ATOM 404 N SER A 27 13.699 1.106 -0.232 1.00 0.00 N ATOM 405 CA SER A 27 15.066 1.156 -0.845 1.00 0.00 C ATOM 406 C SER A 27 15.981 2.134 -0.082 1.00 0.00 C ATOM 407 O SER A 27 17.078 1.765 0.294 1.00 0.00 O ATOM 408 CB SER A 27 14.849 1.625 -2.286 1.00 0.00 C ATOM 409 OG SER A 27 14.296 0.559 -3.046 1.00 0.00 O ATOM 0 H SER A 27 12.941 1.404 -0.846 1.00 0.00 H new ATOM 0 HA SER A 27 15.559 0.184 -0.805 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.180 2.486 -2.304 1.00 0.00 H new ATOM 0 HB3 SER A 27 15.794 1.947 -2.723 1.00 0.00 H new ATOM 0 HG SER A 27 14.154 0.855 -3.969 1.00 0.00 H new ATOM 415 N PRO A 28 15.510 3.349 0.131 1.00 0.00 N ATOM 416 CA PRO A 28 16.327 4.356 0.864 1.00 0.00 C ATOM 417 C PRO A 28 16.441 4.001 2.356 1.00 0.00 C ATOM 418 O PRO A 28 17.307 4.495 3.052 1.00 0.00 O ATOM 419 CB PRO A 28 15.557 5.660 0.667 1.00 0.00 C ATOM 420 CG PRO A 28 14.147 5.239 0.411 1.00 0.00 C ATOM 421 CD PRO A 28 14.206 3.899 -0.272 1.00 0.00 C ATOM 0 HA PRO A 28 17.352 4.412 0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.625 6.296 1.549 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.957 6.232 -0.170 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.589 5.172 1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.634 5.969 -0.215 1.00 0.00 H new ATOM 0 HD2 PRO A 28 13.386 3.254 0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 28 14.133 4.000 -1.355 1.00 0.00 H new ATOM 429 N ALA A 29 15.576 3.148 2.849 1.00 0.00 N ATOM 430 CA ALA A 29 15.634 2.761 4.291 1.00 0.00 C ATOM 431 C ALA A 29 16.717 1.697 4.519 1.00 0.00 C ATOM 432 O ALA A 29 17.447 1.747 5.490 1.00 0.00 O ATOM 433 CB ALA A 29 14.249 2.190 4.610 1.00 0.00 C ATOM 0 H ALA A 29 14.831 2.703 2.313 1.00 0.00 H new ATOM 0 HA ALA A 29 15.884 3.608 4.930 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.214 1.883 5.655 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.491 2.952 4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.055 1.328 3.972 1.00 0.00 H new ATOM 439 N ILE A 30 16.825 0.736 3.633 1.00 0.00 N ATOM 440 CA ILE A 30 17.861 -0.335 3.801 1.00 0.00 C ATOM 441 C ILE A 30 19.269 0.234 3.588 1.00 0.00 C ATOM 442 O ILE A 30 20.184 -0.071 4.330 1.00 0.00 O ATOM 443 CB ILE A 30 17.530 -1.393 2.736 1.00 0.00 C ATOM 444 CG1 ILE A 30 16.182 -2.055 3.062 1.00 0.00 C ATOM 445 CG2 ILE A 30 18.627 -2.463 2.707 1.00 0.00 C ATOM 446 CD1 ILE A 30 16.222 -2.674 4.465 1.00 0.00 C ATOM 0 H ILE A 30 16.242 0.646 2.801 1.00 0.00 H new ATOM 0 HA ILE A 30 17.848 -0.758 4.806 1.00 0.00 H new ATOM 0 HB ILE A 30 17.471 -0.908 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.382 -1.316 3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.958 -2.825 2.323 1.00 0.00 H new ATOM 0 HG21 ILE A 30 18.387 -3.210 1.950 1.00 0.00 H new ATOM 0 HG22 ILE A 30 19.583 -1.998 2.467 1.00 0.00 H new ATOM 0 HG23 ILE A 30 18.692 -2.943 3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.261 -3.140 4.685 1.00 0.00 H new ATOM 0 HD12 ILE A 30 17.009 -3.427 4.508 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.424 -1.895 5.201 1.00 0.00 H new ATOM 458 N THR A 31 19.448 1.055 2.583 1.00 0.00 N ATOM 459 CA THR A 31 20.804 1.644 2.323 1.00 0.00 C ATOM 460 C THR A 31 21.245 2.530 3.501 1.00 0.00 C ATOM 461 O THR A 31 22.418 2.618 3.808 1.00 0.00 O ATOM 462 CB THR A 31 20.661 2.466 1.030 1.00 0.00 C ATOM 463 OG1 THR A 31 21.952 2.841 0.566 1.00 0.00 O ATOM 464 CG2 THR A 31 19.829 3.726 1.287 1.00 0.00 C ATOM 0 H THR A 31 18.718 1.344 1.932 1.00 0.00 H new ATOM 0 HA THR A 31 21.567 0.873 2.217 1.00 0.00 H new ATOM 0 HB THR A 31 20.157 1.858 0.279 1.00 0.00 H new ATOM 0 HG1 THR A 31 21.864 3.363 -0.258 1.00 0.00 H new ATOM 0 HG21 THR A 31 19.737 4.296 0.363 1.00 0.00 H new ATOM 0 HG22 THR A 31 18.837 3.442 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 31 20.320 4.338 2.044 1.00 0.00 H new ATOM 472 N LYS A 32 20.314 3.169 4.173 1.00 0.00 N ATOM 473 CA LYS A 32 20.687 4.030 5.339 1.00 0.00 C ATOM 474 C LYS A 32 21.077 3.151 6.535 1.00 0.00 C ATOM 475 O LYS A 32 21.885 3.532 7.361 1.00 0.00 O ATOM 476 CB LYS A 32 19.434 4.850 5.658 1.00 0.00 C ATOM 477 CG LYS A 32 19.831 6.101 6.447 1.00 0.00 C ATOM 478 CD LYS A 32 18.603 6.661 7.168 1.00 0.00 C ATOM 479 CE LYS A 32 18.879 8.102 7.607 1.00 0.00 C ATOM 480 NZ LYS A 32 17.605 8.575 8.220 1.00 0.00 N ATOM 0 H LYS A 32 19.316 3.131 3.964 1.00 0.00 H new ATOM 0 HA LYS A 32 21.540 4.672 5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 32 18.928 5.134 4.736 1.00 0.00 H new ATOM 0 HB3 LYS A 32 18.731 4.250 6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 32 20.610 5.856 7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 32 20.245 6.852 5.774 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.736 6.631 6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 32 18.365 6.045 8.035 1.00 0.00 H new ATOM 0 HE2 LYS A 32 19.700 8.145 8.323 1.00 0.00 H new ATOM 0 HE3 LYS A 32 19.163 8.725 6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.719 9.557 8.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.842 8.530 7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 17.363 7.969 9.030 1.00 0.00 H new ATOM 494 N TYR A 33 20.514 1.972 6.620 1.00 0.00 N ATOM 495 CA TYR A 33 20.849 1.047 7.743 1.00 0.00 C ATOM 496 C TYR A 33 22.139 0.282 7.416 1.00 0.00 C ATOM 497 O TYR A 33 23.020 0.152 8.245 1.00 0.00 O ATOM 498 CB TYR A 33 19.658 0.088 7.835 1.00 0.00 C ATOM 499 CG TYR A 33 19.651 -0.585 9.186 1.00 0.00 C ATOM 500 CD1 TYR A 33 19.025 0.033 10.274 1.00 0.00 C ATOM 501 CD2 TYR A 33 20.272 -1.830 9.349 1.00 0.00 C ATOM 502 CE1 TYR A 33 19.018 -0.593 11.526 1.00 0.00 C ATOM 503 CE2 TYR A 33 20.265 -2.455 10.602 1.00 0.00 C ATOM 504 CZ TYR A 33 19.638 -1.837 11.689 1.00 0.00 C ATOM 505 OH TYR A 33 19.632 -2.453 12.924 1.00 0.00 O ATOM 0 H TYR A 33 19.832 1.609 5.954 1.00 0.00 H new ATOM 0 HA TYR A 33 21.017 1.572 8.684 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.727 0.634 7.685 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.719 -0.661 7.045 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.547 0.993 10.148 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.756 -2.307 8.509 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.534 -0.116 12.366 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.744 -3.415 10.729 1.00 0.00 H new ATOM 0 HH TYR A 33 20.104 -3.310 12.865 1.00 0.00 H new ATOM 515 N VAL A 34 22.253 -0.219 6.209 1.00 0.00 N ATOM 516 CA VAL A 34 23.483 -0.973 5.811 1.00 0.00 C ATOM 517 C VAL A 34 24.614 0.009 5.455 1.00 0.00 C ATOM 518 O VAL A 34 24.397 1.202 5.350 1.00 0.00 O ATOM 519 CB VAL A 34 23.054 -1.813 4.594 1.00 0.00 C ATOM 520 CG1 VAL A 34 23.038 -0.948 3.327 1.00 0.00 C ATOM 521 CG2 VAL A 34 24.031 -2.977 4.401 1.00 0.00 C ATOM 0 H VAL A 34 21.544 -0.137 5.480 1.00 0.00 H new ATOM 0 HA VAL A 34 23.870 -1.604 6.611 1.00 0.00 H new ATOM 0 HB VAL A 34 22.051 -2.200 4.773 1.00 0.00 H new ATOM 0 HG11 VAL A 34 22.733 -1.556 2.475 1.00 0.00 H new ATOM 0 HG12 VAL A 34 22.334 -0.126 3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 34 24.036 -0.547 3.148 1.00 0.00 H new ATOM 0 HG21 VAL A 34 23.725 -3.570 3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 34 25.035 -2.586 4.234 1.00 0.00 H new ATOM 0 HG23 VAL A 34 24.030 -3.605 5.292 1.00 0.00 H new