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 X(o=0,f=-0.054) USER MOD Single : A 14 HIS : no HD1:sc= -3.63! C(o=-3.6!,f=-4.4!) USER MOD Single : A 15 GLN : amide:sc= -0.42 K(o=-0.42,f=-1.3) USER MOD Single : A 16 ASN : amide:sc= -0.075 X(o=-0.075,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 106:sc= 1.25 USER MOD Single : A 32 LYS NZ :NH3+ -130:sc= -0.0201 (180deg=-0.231) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.066 -0.498 0.766 1.00 0.00 N ATOM 111 CA GLY A 9 -15.798 0.257 -0.492 1.00 0.00 C ATOM 112 C GLY A 9 -14.644 1.226 -0.245 1.00 0.00 C ATOM 113 O GLY A 9 -13.495 0.907 -0.483 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.547 -0.431 -1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.689 0.802 -0.803 1.00 0.00 H new ATOM 117 N LEU A 10 -14.942 2.403 0.251 1.00 0.00 N ATOM 118 CA LEU A 10 -13.863 3.399 0.540 1.00 0.00 C ATOM 119 C LEU A 10 -12.909 2.842 1.604 1.00 0.00 C ATOM 120 O LEU A 10 -11.714 3.052 1.541 1.00 0.00 O ATOM 121 CB LEU A 10 -14.591 4.643 1.067 1.00 0.00 C ATOM 122 CG LEU A 10 -13.932 5.905 0.504 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.941 7.055 0.514 1.00 0.00 C ATOM 124 CD2 LEU A 10 -12.723 6.281 1.364 1.00 0.00 C ATOM 0 H LEU A 10 -15.888 2.717 0.468 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.264 3.627 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.642 4.610 0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.560 4.660 2.156 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.604 5.716 -0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.472 7.954 0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -15.801 6.790 -0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.269 7.242 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.255 7.180 0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.049 6.469 2.387 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.003 5.463 1.357 1.00 0.00 H new ATOM 136 N LEU A 11 -13.431 2.123 2.573 1.00 0.00 N ATOM 137 CA LEU A 11 -12.557 1.537 3.639 1.00 0.00 C ATOM 138 C LEU A 11 -11.524 0.592 3.013 1.00 0.00 C ATOM 139 O LEU A 11 -10.344 0.666 3.310 1.00 0.00 O ATOM 140 CB LEU A 11 -13.508 0.761 4.559 1.00 0.00 C ATOM 141 CG LEU A 11 -12.991 0.818 6.000 1.00 0.00 C ATOM 142 CD1 LEU A 11 -14.175 0.787 6.968 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.084 -0.388 6.267 1.00 0.00 C ATOM 0 H LEU A 11 -14.425 1.918 2.670 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.003 2.302 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.510 1.186 4.505 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.583 -0.275 4.230 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.425 1.738 6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.808 0.828 7.993 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.821 1.644 6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.741 -0.133 6.821 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.716 -0.347 7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.650 -1.308 6.121 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.240 -0.368 5.578 1.00 0.00 H new ATOM 155 N HIS A 12 -11.958 -0.286 2.138 1.00 0.00 N ATOM 156 CA HIS A 12 -11.002 -1.226 1.478 1.00 0.00 C ATOM 157 C HIS A 12 -10.063 -0.439 0.557 1.00 0.00 C ATOM 158 O HIS A 12 -8.867 -0.660 0.546 1.00 0.00 O ATOM 159 CB HIS A 12 -11.871 -2.194 0.669 1.00 0.00 C ATOM 160 CG HIS A 12 -11.144 -3.503 0.507 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.047 -3.643 -0.330 1.00 0.00 N ATOM 162 CD2 HIS A 12 -11.345 -4.739 1.070 1.00 0.00 C ATOM 163 CE1 HIS A 12 -9.634 -4.920 -0.247 1.00 0.00 C ATOM 164 NE2 HIS A 12 -10.390 -5.633 0.592 1.00 0.00 N ATOM 0 H HIS A 12 -12.932 -0.390 1.854 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.380 -1.760 2.197 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.823 -2.354 1.175 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.097 -1.767 -0.308 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.125 -4.981 1.776 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.793 -5.321 -0.793 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.290 -6.619 0.831 1.00 0.00 H new ATOM 172 N LEU A 13 -10.600 0.487 -0.204 1.00 0.00 N ATOM 173 CA LEU A 13 -9.742 1.309 -1.118 1.00 0.00 C ATOM 174 C LEU A 13 -8.696 2.078 -0.300 1.00 0.00 C ATOM 175 O LEU A 13 -7.550 2.190 -0.693 1.00 0.00 O ATOM 176 CB LEU A 13 -10.700 2.281 -1.815 1.00 0.00 C ATOM 177 CG LEU A 13 -10.558 2.146 -3.334 1.00 0.00 C ATOM 178 CD1 LEU A 13 -11.826 1.515 -3.914 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.352 3.531 -3.954 1.00 0.00 C ATOM 0 H LEU A 13 -11.595 0.709 -0.231 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.202 0.694 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.727 2.071 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.481 3.304 -1.509 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.700 1.513 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.723 1.420 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.975 0.528 -3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.684 2.147 -3.685 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.251 3.434 -5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.210 4.163 -3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.448 3.982 -3.544 1.00 0.00 H new ATOM 191 N HIS A 14 -9.086 2.599 0.842 1.00 0.00 N ATOM 192 CA HIS A 14 -8.121 3.351 1.702 1.00 0.00 C ATOM 193 C HIS A 14 -6.944 2.439 2.076 1.00 0.00 C ATOM 194 O HIS A 14 -5.800 2.768 1.832 1.00 0.00 O ATOM 195 CB HIS A 14 -8.933 3.768 2.944 1.00 0.00 C ATOM 196 CG HIS A 14 -8.049 3.829 4.167 1.00 0.00 C ATOM 197 ND1 HIS A 14 -8.202 2.954 5.231 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.003 4.652 4.509 1.00 0.00 C ATOM 199 CE1 HIS A 14 -7.273 3.269 6.154 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.517 4.298 5.763 1.00 0.00 N ATOM 0 H HIS A 14 -10.034 2.534 1.214 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.694 4.221 1.203 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.393 4.741 2.773 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.743 3.057 3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.617 5.453 3.896 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.154 2.753 7.095 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.748 4.731 6.274 1.00 0.00 H new ATOM 208 N GLN A 15 -7.222 1.295 2.657 1.00 0.00 N ATOM 209 CA GLN A 15 -6.121 0.357 3.046 1.00 0.00 C ATOM 210 C GLN A 15 -5.273 -0.016 1.823 1.00 0.00 C ATOM 211 O GLN A 15 -4.067 -0.141 1.917 1.00 0.00 O ATOM 212 CB GLN A 15 -6.821 -0.883 3.615 1.00 0.00 C ATOM 213 CG GLN A 15 -6.262 -1.194 5.009 1.00 0.00 C ATOM 214 CD GLN A 15 -4.739 -1.349 4.933 1.00 0.00 C ATOM 215 OE1 GLN A 15 -4.008 -0.415 5.191 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.227 -2.497 4.583 1.00 0.00 N ATOM 0 H GLN A 15 -8.164 0.971 2.878 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.444 0.808 3.772 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.896 -0.712 3.673 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.669 -1.735 2.953 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.521 -0.394 5.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.711 -2.109 5.396 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.839 -3.283 4.366 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.215 -2.608 4.527 1.00 0.00 H new ATOM 225 N ASN A 16 -5.890 -0.181 0.676 1.00 0.00 N ATOM 226 CA ASN A 16 -5.115 -0.530 -0.556 1.00 0.00 C ATOM 227 C ASN A 16 -4.078 0.564 -0.854 1.00 0.00 C ATOM 228 O ASN A 16 -2.984 0.290 -1.310 1.00 0.00 O ATOM 229 CB ASN A 16 -6.158 -0.605 -1.676 1.00 0.00 C ATOM 230 CG ASN A 16 -5.598 -1.415 -2.847 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.990 -2.544 -3.061 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.689 -0.885 -3.620 1.00 0.00 N ATOM 0 H ASN A 16 -6.897 -0.089 0.541 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.568 -1.467 -0.450 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.072 -1.068 -1.305 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.422 0.399 -2.009 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.310 -1.419 -4.402 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.358 0.063 -3.442 1.00 0.00 H new ATOM 239 N ILE A 17 -4.419 1.803 -0.590 1.00 0.00 N ATOM 240 CA ILE A 17 -3.461 2.923 -0.843 1.00 0.00 C ATOM 241 C ILE A 17 -2.485 3.050 0.335 1.00 0.00 C ATOM 242 O ILE A 17 -1.322 3.348 0.153 1.00 0.00 O ATOM 243 CB ILE A 17 -4.328 4.183 -0.963 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.293 4.046 -2.153 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.433 5.410 -1.168 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.506 3.828 -3.449 1.00 0.00 C ATOM 0 H ILE A 17 -5.322 2.086 -0.209 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.865 2.761 -1.741 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.905 4.304 -0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.972 3.210 -1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.907 4.943 -2.238 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.053 6.303 -1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.760 5.515 -0.317 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.849 5.286 -2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.200 3.732 -4.284 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.846 4.678 -3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.912 2.918 -3.365 1.00 0.00 H new ATOM 258 N VAL A 18 -2.953 2.826 1.538 1.00 0.00 N ATOM 259 CA VAL A 18 -2.058 2.932 2.737 1.00 0.00 C ATOM 260 C VAL A 18 -0.912 1.912 2.653 1.00 0.00 C ATOM 261 O VAL A 18 0.126 2.088 3.258 1.00 0.00 O ATOM 262 CB VAL A 18 -2.962 2.640 3.943 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.158 2.752 5.240 1.00 0.00 C ATOM 264 CG2 VAL A 18 -4.107 3.653 3.985 1.00 0.00 C ATOM 0 H VAL A 18 -3.919 2.573 1.744 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.591 3.914 2.810 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.361 1.630 3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.808 2.543 6.090 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.339 2.033 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.754 3.760 5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.747 3.443 4.842 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.699 4.660 4.075 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.692 3.579 3.068 1.00 0.00 H new ATOM 274 N ASP A 19 -1.092 0.851 1.907 1.00 0.00 N ATOM 275 CA ASP A 19 -0.011 -0.176 1.782 1.00 0.00 C ATOM 276 C ASP A 19 0.966 0.200 0.653 1.00 0.00 C ATOM 277 O ASP A 19 2.094 -0.250 0.632 1.00 0.00 O ATOM 278 CB ASP A 19 -0.739 -1.484 1.459 1.00 0.00 C ATOM 279 CG ASP A 19 0.255 -2.647 1.489 1.00 0.00 C ATOM 280 OD1 ASP A 19 0.516 -3.153 2.569 1.00 0.00 O ATOM 281 OD2 ASP A 19 0.739 -3.012 0.430 1.00 0.00 O ATOM 0 H ASP A 19 -1.941 0.651 1.379 1.00 0.00 H new ATOM 0 HA ASP A 19 0.584 -0.257 2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.537 -1.656 2.182 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.207 -1.418 0.477 1.00 0.00 H new ATOM 286 N VAL A 20 0.548 1.024 -0.277 1.00 0.00 N ATOM 287 CA VAL A 20 1.469 1.428 -1.385 1.00 0.00 C ATOM 288 C VAL A 20 2.002 2.839 -1.121 1.00 0.00 C ATOM 289 O VAL A 20 3.174 3.111 -1.290 1.00 0.00 O ATOM 290 CB VAL A 20 0.623 1.400 -2.664 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.507 1.729 -3.870 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.019 0.008 -2.856 1.00 0.00 C ATOM 0 H VAL A 20 -0.386 1.432 -0.317 1.00 0.00 H new ATOM 0 HA VAL A 20 2.329 0.763 -1.468 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.176 2.137 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.905 1.709 -4.779 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.940 2.721 -3.744 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.306 0.991 -3.948 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.581 -0.006 -3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.819 -0.728 -2.937 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.612 -0.236 -2.002 1.00 0.00 H new ATOM 385 N LEU A 26 8.170 8.749 -0.695 1.00 0.00 N ATOM 386 CA LEU A 26 7.943 10.024 0.060 1.00 0.00 C ATOM 387 C LEU A 26 6.453 10.407 0.035 1.00 0.00 C ATOM 388 O LEU A 26 6.100 11.571 0.044 1.00 0.00 O ATOM 389 CB LEU A 26 8.778 11.076 -0.678 1.00 0.00 C ATOM 390 CG LEU A 26 9.264 12.136 0.313 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.682 11.795 0.776 1.00 0.00 C ATOM 392 CD2 LEU A 26 9.268 13.507 -0.369 1.00 0.00 C ATOM 0 HA LEU A 26 8.228 9.935 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.630 10.602 -1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.182 11.543 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 26 8.597 12.158 1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.026 12.551 1.482 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.681 10.819 1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.350 11.771 -0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.614 14.263 0.336 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.935 13.483 -1.231 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.258 13.753 -0.698 1.00 0.00 H new ATOM 404 N SER A 27 5.583 9.430 0.000 1.00 0.00 N ATOM 405 CA SER A 27 4.115 9.718 -0.033 1.00 0.00 C ATOM 406 C SER A 27 3.549 10.003 1.376 1.00 0.00 C ATOM 407 O SER A 27 2.719 10.882 1.518 1.00 0.00 O ATOM 408 CB SER A 27 3.477 8.459 -0.620 1.00 0.00 C ATOM 409 OG SER A 27 2.766 8.797 -1.805 1.00 0.00 O ATOM 0 H SER A 27 5.827 8.440 -0.007 1.00 0.00 H new ATOM 0 HA SER A 27 3.903 10.610 -0.623 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.245 7.719 -0.843 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.801 8.008 0.107 1.00 0.00 H new ATOM 0 HG SER A 27 2.358 7.990 -2.183 1.00 0.00 H new ATOM 415 N PRO A 28 3.991 9.256 2.377 1.00 0.00 N ATOM 416 CA PRO A 28 3.478 9.467 3.756 1.00 0.00 C ATOM 417 C PRO A 28 4.103 10.724 4.379 1.00 0.00 C ATOM 418 O PRO A 28 4.831 10.659 5.352 1.00 0.00 O ATOM 419 CB PRO A 28 3.905 8.204 4.499 1.00 0.00 C ATOM 420 CG PRO A 28 5.091 7.687 3.751 1.00 0.00 C ATOM 421 CD PRO A 28 4.984 8.173 2.328 1.00 0.00 C ATOM 0 HA PRO A 28 2.400 9.625 3.793 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.160 8.425 5.536 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.101 7.468 4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.015 8.041 4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.117 6.598 3.782 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.945 8.533 1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.665 7.373 1.659 1.00 0.00 H new ATOM 429 N ALA A 29 3.813 11.866 3.813 1.00 0.00 N ATOM 430 CA ALA A 29 4.367 13.150 4.342 1.00 0.00 C ATOM 431 C ALA A 29 3.634 14.335 3.701 1.00 0.00 C ATOM 432 O ALA A 29 3.177 15.235 4.382 1.00 0.00 O ATOM 433 CB ALA A 29 5.844 13.150 3.937 1.00 0.00 C ATOM 0 H ALA A 29 3.209 11.966 2.997 1.00 0.00 H new ATOM 0 HA ALA A 29 4.246 13.240 5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.319 14.065 4.292 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.343 12.287 4.379 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.924 13.098 2.851 1.00 0.00 H new ATOM 439 N ILE A 30 3.517 14.334 2.394 1.00 0.00 N ATOM 440 CA ILE A 30 2.808 15.451 1.695 1.00 0.00 C ATOM 441 C ILE A 30 1.324 15.108 1.517 1.00 0.00 C ATOM 442 O ILE A 30 0.479 15.982 1.499 1.00 0.00 O ATOM 443 CB ILE A 30 3.503 15.586 0.332 1.00 0.00 C ATOM 444 CG1 ILE A 30 5.006 15.841 0.530 1.00 0.00 C ATOM 445 CG2 ILE A 30 2.887 16.753 -0.449 1.00 0.00 C ATOM 446 CD1 ILE A 30 5.219 17.087 1.398 1.00 0.00 C ATOM 0 H ILE A 30 3.883 13.606 1.781 1.00 0.00 H new ATOM 0 HA ILE A 30 2.852 16.382 2.261 1.00 0.00 H new ATOM 0 HB ILE A 30 3.367 14.660 -0.227 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.471 14.975 1.002 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.491 15.975 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.382 16.846 -1.415 1.00 0.00 H new ATOM 0 HG22 ILE A 30 1.824 16.567 -0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.016 17.677 0.115 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.287 17.259 1.532 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.771 17.952 0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.751 16.937 2.371 1.00 0.00 H new ATOM 458 N THR A 31 1.004 13.842 1.394 1.00 0.00 N ATOM 459 CA THR A 31 -0.429 13.435 1.223 1.00 0.00 C ATOM 460 C THR A 31 -1.250 13.864 2.447 1.00 0.00 C ATOM 461 O THR A 31 -2.381 14.285 2.321 1.00 0.00 O ATOM 462 CB THR A 31 -0.410 11.906 1.097 1.00 0.00 C ATOM 463 OG1 THR A 31 0.498 11.523 0.070 1.00 0.00 O ATOM 464 CG2 THR A 31 -1.812 11.400 0.750 1.00 0.00 C ATOM 0 H THR A 31 1.673 13.072 1.405 1.00 0.00 H new ATOM 0 HA THR A 31 -0.885 13.904 0.351 1.00 0.00 H new ATOM 0 HB THR A 31 -0.092 11.472 2.045 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.308 11.146 0.473 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.795 10.314 0.661 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.508 11.689 1.537 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.133 11.836 -0.196 1.00 0.00 H new ATOM 472 N LYS A 32 -0.685 13.764 3.628 1.00 0.00 N ATOM 473 CA LYS A 32 -1.435 14.176 4.856 1.00 0.00 C ATOM 474 C LYS A 32 -1.608 15.700 4.893 1.00 0.00 C ATOM 475 O LYS A 32 -2.554 16.210 5.463 1.00 0.00 O ATOM 476 CB LYS A 32 -0.579 13.700 6.033 1.00 0.00 C ATOM 477 CG LYS A 32 -1.459 13.541 7.278 1.00 0.00 C ATOM 478 CD LYS A 32 -1.754 12.055 7.516 1.00 0.00 C ATOM 479 CE LYS A 32 -2.979 11.628 6.696 1.00 0.00 C ATOM 480 NZ LYS A 32 -4.162 12.113 7.468 1.00 0.00 N ATOM 0 H LYS A 32 0.260 13.416 3.793 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.436 13.746 4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.102 12.751 5.789 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.219 14.416 6.228 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.956 13.966 8.147 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.391 14.091 7.149 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.889 11.454 7.234 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.935 11.876 8.576 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.955 12.065 5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.009 10.546 6.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.844 11.336 7.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.854 12.443 8.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.613 12.898 6.956 1.00 0.00 H new ATOM 494 N TYR A 33 -0.705 16.427 4.282 1.00 0.00 N ATOM 495 CA TYR A 33 -0.818 17.920 4.270 1.00 0.00 C ATOM 496 C TYR A 33 -1.848 18.382 3.224 1.00 0.00 C ATOM 497 O TYR A 33 -2.308 19.507 3.262 1.00 0.00 O ATOM 498 CB TYR A 33 0.583 18.425 3.906 1.00 0.00 C ATOM 499 CG TYR A 33 1.312 18.842 5.162 1.00 0.00 C ATOM 500 CD1 TYR A 33 1.952 17.880 5.953 1.00 0.00 C ATOM 501 CD2 TYR A 33 1.346 20.191 5.537 1.00 0.00 C ATOM 502 CE1 TYR A 33 2.627 18.266 7.117 1.00 0.00 C ATOM 503 CE2 TYR A 33 2.020 20.577 6.701 1.00 0.00 C ATOM 504 CZ TYR A 33 2.660 19.615 7.492 1.00 0.00 C ATOM 505 OH TYR A 33 3.325 19.997 8.640 1.00 0.00 O ATOM 0 H TYR A 33 0.106 16.051 3.791 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.156 18.308 5.231 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.141 17.642 3.392 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.510 19.268 3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.925 16.840 5.665 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.852 20.933 4.928 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.122 17.524 7.726 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.047 21.617 6.989 1.00 0.00 H new ATOM 0 HH TYR A 33 3.251 20.968 8.753 1.00 0.00 H new ATOM 515 N VAL A 34 -2.210 17.528 2.294 1.00 0.00 N ATOM 516 CA VAL A 34 -3.210 17.923 1.251 1.00 0.00 C ATOM 517 C VAL A 34 -4.473 17.059 1.381 1.00 0.00 C ATOM 518 O VAL A 34 -4.435 15.974 1.929 1.00 0.00 O ATOM 519 CB VAL A 34 -2.511 17.667 -0.094 1.00 0.00 C ATOM 520 CG1 VAL A 34 -3.376 18.203 -1.238 1.00 0.00 C ATOM 521 CG2 VAL A 34 -1.153 18.379 -0.119 1.00 0.00 C ATOM 0 H VAL A 34 -1.856 16.575 2.213 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.524 18.962 1.349 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.364 16.594 -0.216 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.876 18.019 -2.189 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.342 17.697 -1.232 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.527 19.275 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.663 18.194 -1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.302 19.451 0.011 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.528 17.999 0.689 1.00 0.00 H new